************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Fri Jan 24 07:45:26 2020 Host name : nazare121 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.100 ******************************************************************* *********** 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 1.05000000 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 1.0500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0500000000 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: 1.111272 0.000000 Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.111272 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 8.646379 0.000000 1.000000 0.000000 IC 8.646379 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 58449.79 MHz ( 1.949675 cm-1) @ Nuclear repulsion energy : 23.333333333333 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 Time used in DERHAM is 0.15 seconds 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 3.72 seconds Total CPU time used in HERMIT: 4.09 seconds Total wall time used in HERMIT: 1.07 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 -15.700898 -1.359121 -0.479771 Huckel EHT eigenvalues for symmetry : 2 -0.646007 Huckel EHT eigenvalues for symmetry : 3 -0.646007 Huckel EHT eigenvalues for symmetry : 5 -15.693417 -0.815719 -0.228674 Huckel EHT eigenvalues for symmetry : 6 -0.371393 Huckel EHT eigenvalues for symmetry : 7 -0.371393 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 07:45:27 2020 Host name : nazare121 Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.25 seconds WALL time used in FORMSUP is 0.25 seconds @ 1 -108.656259423 3.03D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009861 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.973251757 6.06D-01 -3.17D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.997251 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.987011479 1.15D-01 -1.38D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.003256 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.988062091 2.53D-02 -1.05D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002635 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.988123359 3.85D-03 -6.13D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002848 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.988125086 3.89D-04 -1.73D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002832 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.988125100 3.38D-05 -1.35D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002836 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.988125100 5.32D-06 -1.10D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002836 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.988125100 8.06D-07 -3.67D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.988125099784 8.06D-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 -15.68770181 -1.46083997 -0.63277613 0.28173298 0.39480920 0.76519685 1.09280442 1.24908219 1.66826573 2.51668806 2.73208105 2.98228865 3.04828106 3.40297867 4.66202181 6.61130485 6.95261058 7.01058122 7.34619648 8.27472274 8.77626023 8.98652781 8.99777297 2 B3u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280 2.66582582 3.15187459 3.60504525 6.65470717 7.27986780 8.69421456 8.71450074 8.99827778 10.48988437 11.17416909 25.90833318 3 B2u -0.60799399 0.35301523 1.04284381 1.34745820 2.45573280 2.66582582 3.15187459 3.60504525 6.65470717 7.27986780 8.69421456 8.71450074 8.99827778 10.48988437 11.17416909 25.90833318 4 B1g 0.76519685 2.51668806 2.98228865 6.95261058 7.01058122 8.77626023 8.98652781 10.47708236 5 B1u -15.68442830 -0.78327393 0.28265701 0.57619575 0.86949400 1.12955116 1.25898165 1.58784367 2.64082594 3.10545686 3.24847546 3.46722549 3.68146340 4.64278399 6.05298490 6.88050009 7.33171542 8.66071511 8.86123195 9.03704679 9.33786774 10.25320463 6 B2g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623 2.96764404 3.40559375 4.90910785 7.69714619 8.15270029 8.79153530 8.90255703 9.85633124 12.32400072 18.01522682 26.63325164 7 B3g 0.14566912 0.51055077 1.35280980 1.69187491 2.94400623 2.96764404 3.40559375 4.90910785 7.69714619 8.15270029 8.79153530 8.90255703 9.85633124 12.32400072 18.01522682 26.63325164 8 Au 1.12955116 3.10545686 3.68146340 7.33171542 8.66071511 9.33786774 10.25320463 11.84411687 E(LUMO) : 0.14566912 au (symmetry 7) - E(HOMO) : -0.60799399 au (symmetry 2) ------------------------------------------ gap : 0.75366310 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.610 0.339 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.988125099784 @ Nuclear repulsion: 23.333333333333 @ Electronic energy: -132.321458433118 @ Final gradient norm: 0.000000806119 Date and time (Linux) : Fri Jan 24 07:45:28 2020 Host name : nazare121 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7090 -0.0109 0.0021 -0.0879 -0.0022 0.0000 0.1659 2 N :s 0.0087 0.6492 0.2345 -0.0886 0.0158 0.0000 1.0246 3 N :s 0.0005 0.0088 -0.0283 0.8111 0.2545 -0.0000 -1.9696 4 N :s -0.0051 -0.0857 0.0549 0.1867 0.1527 0.0000 1.1141 5 N :s -0.0035 -0.1244 0.2047 -3.1708 -0.3314 0.0000 3.4271 6 N :pz -0.0090 -0.3430 0.7017 0.1549 -0.1740 0.0000 -0.0718 7 N :pz 0.0047 0.0036 -0.0050 -0.1784 0.5780 0.0000 -0.3390 8 N :pz 0.0044 0.0974 -0.0877 0.7938 -2.7914 -0.0000 2.0132 9 N :pz 0.0022 0.0713 -0.0686 -0.1062 1.8718 0.0000 -1.2525 10 N :dxx -0.0006 -0.0004 0.0016 0.0308 0.0051 0.0787 -0.0721 11 N :dyy -0.0006 -0.0004 0.0016 0.0308 0.0051 -0.0787 -0.0721 12 N :dzz -0.0009 0.0044 -0.0021 0.0227 -0.0061 -0.0000 0.0025 13 N :dxx 0.0004 -0.0072 0.0032 0.0450 -0.0118 -0.3467 -0.0709 14 N :dyy 0.0004 -0.0072 0.0032 0.0450 -0.0118 0.3467 -0.0709 15 N :dzz 0.0029 0.0180 -0.0220 0.1087 0.1106 0.0000 -0.4357 16 N :dxx 0.0002 -0.0004 -0.0109 0.5897 0.1767 0.3288 -1.3018 17 N :dyy 0.0002 -0.0004 -0.0109 0.5897 0.1767 -0.3288 -1.3018 18 N :dzz 0.0003 0.0088 -0.0174 0.5875 -0.0247 -0.0000 -0.5156 19 N :fxxz -0.0002 -0.0003 0.0000 -0.0068 0.0163 -0.0021 -0.0053 20 N :fyyz -0.0002 -0.0003 0.0000 -0.0068 0.0163 0.0021 -0.0053 21 N :fzzz -0.0002 -0.0021 0.0014 -0.0063 0.0138 -0.0000 -0.0019 22 N :fxxz -0.0000 -0.0027 0.0018 -0.0842 0.2834 0.0015 -0.1608 23 N :fyyz -0.0000 -0.0027 0.0018 -0.0842 0.2834 -0.0015 -0.1608 24 N :fzzz -0.0003 -0.0058 0.0038 -0.0835 0.3263 0.0000 -0.2746 25 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 0.0330 -0.0254 26 N :g500 -0.0002 0.0008 -0.0004 0.0195 0.0063 -0.0000 -0.0509 27 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 0.0337 -0.0287 28 N :g500 -0.0001 0.0004 -0.0002 0.0098 0.0032 -0.0330 -0.0254 29 N :g500 -0.0004 -0.0001 0.0008 0.0157 0.0026 -0.0337 -0.0287 30 N :g500 -0.0003 -0.0001 0.0005 0.0037 -0.0062 -0.0000 0.0139 Orbital 8 9 10 11 12 13 1 N :s -0.1534 -0.0711 -0.0000 0.1959 0.0000 -0.3502 2 N :s -0.8971 -0.3262 -0.0000 0.4745 0.0000 -0.8139 3 N :s 0.8883 0.2357 0.0000 -4.3286 -0.0000 3.4758 4 N :s -1.9694 -3.1994 -0.0000 5.2122 0.0000 -6.4511 5 N :s -1.4645 0.7003 -0.0000 2.5415 0.0000 -1.8473 6 N :pz -0.5139 0.3616 -0.0000 0.0205 0.0000 0.3120 7 N :pz -0.9338 2.9385 0.0000 -0.4028 0.0000 -0.4656 8 N :pz 4.6639 -11.4696 0.0000 3.2083 -0.0000 2.8611 9 N :pz -1.2955 -0.1662 -0.0000 -1.1313 -0.0000 -0.7351 10 N :dxx 0.0277 -0.0131 -0.1096 -0.1164 0.1582 0.1168 11 N :dyy 0.0277 -0.0131 0.1096 -0.1164 -0.1582 0.1168 12 N :dzz 0.0863 0.1430 0.0000 0.0355 -0.0000 0.1994 13 N :dxx 0.1286 0.2180 0.7186 -0.0078 -1.0949 0.4328 14 N :dyy 0.1286 0.2180 -0.7186 -0.0078 1.0949 0.4328 15 N :dzz -0.1822 -0.8345 -0.0000 -1.5123 -0.0000 -0.3857 16 N :dxx 0.3571 -0.3885 -0.1997 -1.3501 0.2101 0.7904 17 N :dyy 0.3571 -0.3885 0.1997 -1.3501 -0.2101 0.7904 18 N :dzz 1.3471 1.6715 0.0000 -0.1589 -0.0000 1.6148 19 N :fxxz -0.0284 0.0610 0.0239 -0.0152 0.0236 -0.0304 20 N :fyyz -0.0284 0.0610 -0.0239 -0.0152 -0.0236 -0.0304 21 N :fzzz -0.0172 0.0967 0.0000 0.0179 0.0000 -0.0056 22 N :fxxz -0.4492 1.3556 -0.2538 -0.2957 -0.2006 -0.3514 23 N :fyyz -0.4492 1.3556 0.2538 -0.2957 0.2006 -0.3514 24 N :fzzz -0.5844 1.2159 -0.0000 -0.6647 0.0000 -0.6003 25 N :g500 0.0064 -0.0131 -0.0525 -0.0534 0.0758 0.0299 26 N :g500 0.0127 -0.0262 0.0000 -0.1067 -0.0000 0.0599 27 N :g500 0.0296 0.0516 -0.0584 -0.0370 0.0667 0.1011 28 N :g500 0.0064 -0.0131 0.0525 -0.0534 -0.0758 0.0299 29 N :g500 0.0296 0.0516 0.0584 -0.0370 -0.0667 0.1011 30 N :g500 0.0372 0.0864 0.0000 0.0675 -0.0000 0.0939 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077 2 N :px -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482 3 N :px -0.0218 -3.3106 2.0431 -9.0861 0.0000 -1.0337 -9.0708 4 N :px -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996 5 N :dxz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040 6 N :dxz -0.0233 -0.0329 -0.6884 -0.2308 -0.0000 2.0971 0.1269 7 N :dxz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144 8 N :fxxx 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754 9 N :fxyy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754 10 N :fxzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832 11 N :fxxx -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414 12 N :fxyy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414 13 N :fxzz 0.0052 0.3561 -0.2087 1.0421 -0.0000 0.0252 1.2213 14 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024 15 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024 16 N :g500 -0.0010 0.0050 0.0681 0.0180 0.0000 -0.1530 -0.0048 Orbital 8 9 10 11 1 N :px 0.1641 0.0000 -1.0885 -3.9360 2 N :px 0.4431 -0.0000 0.4116 0.4679 3 N :px -0.7814 -0.0000 0.4279 5.3033 4 N :px -0.0585 0.0000 0.2709 0.7737 5 N :dxz 0.1391 -0.0000 -0.9884 0.6495 6 N :dxz -1.0750 0.0000 4.0156 -2.4589 7 N :dxz 0.5978 -0.0000 -0.4544 0.2319 8 N :fxxx -0.0082 0.0088 -0.0339 0.1540 9 N :fxyy -0.0082 -0.0265 -0.0339 0.1540 10 N :fxzz 0.0724 0.0000 0.2119 0.0603 11 N :fxxx 0.2749 -0.0210 0.0074 -0.5277 12 N :fxyy 0.2749 0.0630 0.0074 -0.5277 13 N :fxzz -0.5029 0.0000 -0.0458 -0.5093 14 N :g500 0.0558 -0.1312 -0.2940 0.2361 15 N :g500 0.0558 0.3937 -0.2940 0.2361 16 N :g500 0.0532 -0.0000 -0.5308 0.2596 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6373 -0.2812 0.0685 0.7454 0.0000 0.2873 -0.7077 2 N :py -0.0105 0.7570 -0.4537 2.2085 -0.0000 0.2949 2.0482 3 N :py -0.0218 -3.3106 2.0431 -9.0861 -0.0000 -1.0337 -9.0708 4 N :py -0.0290 1.1209 -0.3150 0.7648 -0.0000 0.0105 0.7996 5 N :dyz -0.0067 0.0151 0.1585 0.0410 0.0000 -0.2832 -0.0040 6 N :dyz -0.0233 -0.0329 -0.6884 -0.2308 0.0000 2.0971 0.1269 7 N :dyz -0.0288 0.0238 0.8223 0.0683 0.0000 -0.6485 -0.0144 8 N :fxxy 0.0003 0.0209 -0.0098 0.0552 -0.0449 0.0001 0.0754 9 N :fyyy 0.0003 0.0209 -0.0098 0.0552 0.0150 0.0001 0.0754 10 N :fyzz 0.0027 0.0198 -0.0076 0.0591 0.0000 -0.0081 0.0832 11 N :fxxy -0.0004 0.3615 -0.1988 1.0340 0.4118 0.1021 1.3414 12 N :fyyy -0.0004 0.3615 -0.1988 1.0340 -0.1373 0.1021 1.3414 13 N :fyzz 0.0052 0.3561 -0.2087 1.0421 0.0000 0.0252 1.2213 14 N :g500 0.0001 0.0061 0.0611 0.0235 -0.0012 -0.1319 -0.0024 15 N :g500 0.0001 0.0061 0.0611 0.0235 0.0004 -0.1319 -0.0024 16 N :g500 -0.0010 0.0050 0.0681 0.0180 -0.0000 -0.1530 -0.0048 Orbital 8 9 10 11 1 N :py 0.1641 0.0000 -1.0885 -3.9360 2 N :py 0.4431 -0.0000 0.4116 0.4679 3 N :py -0.7814 -0.0000 0.4279 5.3033 4 N :py -0.0585 -0.0000 0.2709 0.7737 5 N :dyz 0.1391 0.0000 -0.9884 0.6495 6 N :dyz -1.0750 -0.0000 4.0156 -2.4589 7 N :dyz 0.5978 0.0000 -0.4544 0.2319 8 N :fxxy -0.0082 -0.0265 -0.0339 0.1540 9 N :fyyy -0.0082 0.0088 -0.0339 0.1540 10 N :fyzz 0.0724 0.0000 0.2119 0.0603 11 N :fxxy 0.2749 0.0630 0.0074 -0.5277 12 N :fyyy 0.2749 -0.0210 0.0074 -0.5277 13 N :fyzz -0.5029 -0.0000 -0.0458 -0.5093 14 N :g500 0.0558 0.3937 -0.2940 0.2361 15 N :g500 0.0558 -0.1312 -0.2940 0.2361 16 N :g500 0.0532 0.0000 -0.5308 0.2596 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1573 -0.2192 -0.3163 0.0000 0.1430 2.3966 0.9034 2 N :dxy -0.6933 1.4371 2.1899 -0.0000 -0.7725 -9.1618 -3.2346 3 N :dxy 0.6576 -0.3994 -0.4203 0.0000 0.1094 0.6770 0.2400 4 N :fxyz -0.0043 0.0479 -0.0472 -0.0000 -0.2548 -0.2939 0.7441 5 N :fxyz 0.0029 -0.5076 0.4013 -0.0000 0.1541 0.0722 -0.3464 6 N :g500 0.0661 -0.1051 -0.1517 0.1999 0.0049 0.9533 0.2871 7 N :g500 0.0661 -0.1051 -0.1517 -0.1999 0.0049 0.9533 0.2871 8 N :g500 0.0675 -0.1169 -0.1333 0.0000 0.4413 0.8565 0.4845 Orbital 8 1 N :dxy -2.1347 2 N :dxy 13.2682 3 N :dxy -0.6801 4 N :fxyz -0.0649 5 N :fxyz 0.0628 6 N :g500 -1.4837 7 N :g500 -1.4837 8 N :g500 -1.4581 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7090 -0.0025 0.0171 -0.1015 -0.0011 -0.0000 0.1341 2 N :s 0.0071 0.6335 -0.1697 -0.3194 0.4395 -0.0000 0.6151 3 N :s 0.0011 0.0055 0.0614 1.2735 0.5982 0.0000 -1.0942 4 N :s -0.0029 0.0364 -3.7598 2.7273 -5.3728 -0.0000 -9.8404 5 N :s -0.0045 0.0186 -7.4491 -23.2718 -13.3684 -0.0000 5.9183 6 N :pz -0.0080 0.3243 -0.0449 0.1789 -0.4516 -0.0000 0.8428 7 N :pz 0.0049 0.0015 -0.5858 0.2452 -0.8574 -0.0000 -1.6205 8 N :pz 0.0011 -0.0606 5.1691 -0.7601 8.0737 0.0000 13.0583 9 N :pz 0.0023 -0.0224 4.0761 6.3626 5.0050 0.0000 -0.1282 10 N :dxx -0.0005 0.0020 -0.0033 0.0377 0.0176 0.0791 -0.0431 11 N :dyy -0.0005 0.0020 -0.0033 0.0377 0.0176 -0.0791 -0.0431 12 N :dzz -0.0008 0.0012 -0.0151 0.0337 -0.0217 0.0000 -0.0552 13 N :dxx 0.0006 -0.0000 0.0053 0.0773 0.0549 -0.3599 -0.0633 14 N :dyy 0.0006 -0.0000 0.0053 0.0773 0.0549 0.3599 -0.0633 15 N :dzz 0.0022 -0.0055 -0.0715 0.1389 -0.0920 0.0000 -0.3107 16 N :dxx 0.0005 0.0066 -0.0193 1.4539 0.5226 0.5698 -1.3684 17 N :dyy 0.0005 0.0066 -0.0193 1.4539 0.5226 -0.5698 -1.3684 18 N :dzz 0.0007 0.0055 -1.1907 1.2714 -1.6566 -0.0000 -3.6571 19 N :fxxz -0.0002 0.0004 -0.0110 0.0058 -0.0163 0.0046 -0.0341 20 N :fyyz -0.0002 0.0004 -0.0110 0.0058 -0.0163 -0.0046 -0.0341 22 N :fxxz 0.0001 0.0041 -0.3016 0.0863 -0.4569 -0.0298 -0.7910 23 N :fyyz 0.0001 0.0041 -0.3016 0.0863 -0.4569 0.0298 -0.7910 24 N :fzzz 0.0001 0.0035 -0.1665 0.0951 -0.2291 -0.0000 -0.4986 25 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 0.0316 -0.0100 26 N :g500 -0.0002 0.0007 0.0030 0.0272 0.0170 -0.0000 -0.0199 27 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 0.0367 -0.0273 28 N :g500 -0.0001 0.0003 0.0015 0.0136 0.0085 -0.0316 -0.0100 29 N :g500 -0.0003 0.0009 -0.0040 0.0208 0.0010 -0.0367 -0.0273 30 N :g500 -0.0003 0.0006 -0.0186 0.0108 -0.0265 -0.0000 -0.0511 Orbital 8 9 10 11 12 1 N :s 0.1897 -0.0692 0.0000 0.3766 -0.0816 2 N :s 1.2827 -0.2465 0.0000 0.7944 -0.2955 3 N :s -2.9044 -0.5535 -0.0000 -7.1361 0.7934 4 N :s 7.8689 22.1273 0.0000 11.8546 -3.1109 5 N :s 23.2840 6.9951 0.0000 17.4814 3.2441 6 N :pz -0.4671 0.8507 0.0000 0.1051 -0.0602 7 N :pz 0.6140 4.6913 0.0000 -0.7367 -1.5510 8 N :pz -8.6724 -34.9117 -0.0000 -0.6605 5.2598 9 N :pz -6.3424 -3.6269 -0.0000 -3.9066 -0.8047 10 N :dxx -0.0705 0.0107 -0.1304 -0.1738 0.0093 11 N :dyy -0.0705 0.0107 0.1304 -0.1738 0.0093 12 N :dzz -0.0382 0.0687 -0.0000 -0.1547 0.0759 13 N :dxx -0.1973 -0.0903 1.0042 -0.5043 0.1963 14 N :dyy -0.1973 -0.0903 -1.0042 -0.5043 0.1963 15 N :dzz -0.1508 0.5555 0.0000 -0.6980 -0.1925 16 N :dxx -2.2624 0.4122 -0.5039 -2.8522 -0.5128 17 N :dyy -2.2624 0.4122 0.5039 -2.8522 -0.5128 18 N :dzz 0.5391 5.6740 0.0000 -1.5450 -0.4712 19 N :fxxz 0.0098 0.0922 -0.0211 -0.0155 -0.0497 20 N :fyyz 0.0098 0.0922 0.0211 -0.0155 -0.0497 21 N :fzzz 0.0013 -0.0213 0.0000 0.0069 0.0067 22 N :fxxz 0.3800 2.2480 0.2752 -0.2475 0.0020 23 N :fyyz 0.3800 2.2480 -0.2752 -0.2475 0.0020 24 N :fzzz 0.1363 1.4094 0.0000 -0.3493 -0.6798 25 N :g500 -0.0308 -0.0096 -0.0596 -0.0671 -0.0019 26 N :g500 -0.0615 -0.0192 -0.0000 -0.1341 -0.0037 27 N :g500 -0.0349 0.0177 -0.0824 -0.1039 0.0272 28 N :g500 -0.0308 -0.0096 0.0596 -0.0671 -0.0019 29 N :g500 -0.0349 0.0177 0.0824 -0.1039 0.0272 30 N :g500 0.0102 0.1119 0.0000 -0.0488 0.0326 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991 2 N :px 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988 3 N :px -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523 4 N :px 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687 5 N :dxz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596 6 N :dxz 0.0264 0.0794 0.3563 0.2232 0.0000 -0.7801 -0.3480 7 N :dxz -0.0307 -0.3229 -2.6238 -2.4759 -0.0000 2.6321 2.1434 8 N :fxxx 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916 9 N :fxyy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916 10 N :fxzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994 11 N :fxxx 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036 12 N :fxyy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036 13 N :fxzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266 14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273 15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273 16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 -0.0000 0.1608 0.0892 Orbital 8 9 10 1 N :px -0.0798 1.7678 0.0000 2 N :px -0.1515 -0.1715 -0.0000 3 N :px -1.8788 -0.5764 0.0000 4 N :px -0.6113 0.2082 -0.0000 5 N :dxz 0.2571 -0.5486 0.0000 6 N :dxz 0.2625 1.7593 -0.0000 7 N :dxz 2.0054 -1.5650 0.0000 8 N :fxxx -0.0166 -0.0062 0.0119 9 N :fxyy -0.0166 -0.0062 -0.0356 10 N :fxzz 0.0284 -0.0617 -0.0000 11 N :fxxx 0.0518 0.1093 0.0286 12 N :fxyy 0.0518 0.1093 -0.0857 13 N :fxzz -1.2730 1.0176 -0.0000 14 N :g500 0.1474 -0.1070 -0.1669 15 N :g500 0.1474 -0.1070 0.5006 16 N :g500 0.1912 -0.6075 0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6083 -0.5047 0.5567 -0.5239 -0.0000 0.4001 -0.5991 2 N :py 0.1392 0.8940 0.4978 -3.6332 -0.0000 -0.7437 3.2988 3 N :py -0.5857 -3.7219 -0.7551 15.9855 0.0000 0.8811 -15.5523 4 N :py 0.7226 2.3986 1.8029 -0.6262 -0.0000 -1.4783 0.6687 5 N :dyz 0.0010 -0.0210 -0.0934 -0.0547 0.0000 0.1199 0.0596 6 N :dyz 0.0264 0.0794 0.3563 0.2232 -0.0000 -0.7801 -0.3480 7 N :dyz -0.0307 -0.3229 -2.6238 -2.4759 0.0000 2.6321 2.1434 8 N :fxxy 0.0045 0.0229 0.0179 -0.0776 -0.0497 -0.0358 0.0916 9 N :fyyy 0.0045 0.0229 0.0179 -0.0776 0.0166 -0.0358 0.0916 10 N :fyzz 0.0024 0.0192 0.0059 -0.0698 0.0000 -0.0189 0.0994 11 N :fxxy 0.0676 0.3972 0.2138 -1.6005 0.5183 -0.3566 1.9036 12 N :fyyy 0.0676 0.3972 0.2138 -1.6005 -0.1728 -0.3566 1.9036 13 N :fyzz 0.0755 0.4605 0.5960 -1.2983 -0.0000 -1.4364 1.1266 14 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 0.0015 0.0699 0.0273 15 N :g500 -0.0013 -0.0095 -0.0388 -0.0174 -0.0005 0.0699 0.0273 16 N :g500 -0.0019 -0.0119 -0.0773 -0.0692 0.0000 0.1608 0.0892 Orbital 8 9 10 1 N :py -0.0798 1.7678 0.0000 2 N :py -0.1515 -0.1715 -0.0000 3 N :py -1.8788 -0.5764 0.0000 4 N :py -0.6113 0.2082 -0.0000 5 N :dyz 0.2571 -0.5486 0.0000 6 N :dyz 0.2625 1.7593 -0.0000 7 N :dyz 2.0054 -1.5650 0.0000 8 N :fxxy -0.0166 -0.0062 -0.0356 9 N :fyyy -0.0166 -0.0062 0.0119 10 N :fyzz 0.0284 -0.0617 0.0000 11 N :fxxy 0.0518 0.1093 -0.0857 12 N :fyyy 0.0518 0.1093 0.0286 13 N :fyzz -1.2730 1.0176 -0.0000 14 N :g500 0.1474 -0.1070 0.5006 15 N :g500 0.1474 -0.1070 -0.1669 16 N :g500 0.1912 -0.6075 0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1581 -0.2607 0.0640 0.0000 1.1473 0.7496 0.1895 2 N :dxy -0.7198 2.0084 -0.7455 -0.0000 -3.9107 -1.4289 1.7614 3 N :dxy 1.1397 -1.0077 -0.3661 0.0000 0.7968 0.0568 -0.1183 4 N :fxyz 0.0091 -0.0421 -0.0905 -0.0000 0.3723 -0.7057 0.3631 5 N :fxyz -0.0596 0.5505 1.2347 0.0000 -0.8198 0.5104 0.3754 6 N :g500 0.0632 -0.1192 0.0262 0.2087 0.3300 0.0943 -0.1991 7 N :g500 0.0632 -0.1192 0.0262 -0.2087 0.3300 0.0943 -0.1991 8 N :g500 0.0735 -0.1647 0.0098 0.0000 0.9171 0.1512 -0.7618 Orbital 8 1 N :dxy -3.5632 2 N :dxy 18.3105 3 N :dxy -1.1945 4 N :fxyz 0.0221 5 N :fxyz -0.4612 6 N :g500 -1.9725 7 N :g500 -1.9725 8 N :g500 -1.7041 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Fri Jan 24 07:45:28 2020 Host name : nazare121 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6877 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6844 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -109.3927174442840879 Iter. 1: Coupled cluster CC2 energy : -109.3923902087323654 Iter. 2: Coupled cluster CC2 energy : -109.3990222260791967 Iter. 3: Coupled cluster CC2 energy : -109.4001915256479549 Iter. 4: Coupled cluster CC2 energy : -109.4001115052871143 Iter. 5: Coupled cluster CC2 energy : -109.4001084277064564 Iter. 6: Coupled cluster CC2 energy : -109.4001110228290798 Iter. 7: Coupled cluster CC2 energy : -109.4001110008659481 Iter. 8: Coupled cluster CC2 energy : -109.4001109474916831 Iter. 9: Coupled cluster CC2 energy : -109.4001109324195227 Iter. 10: Coupled cluster CC2 energy : -109.4001109365953397 CC2 energy converged to within 0.10D-07 is -109.400110936595 Final 2-norm of the CC vector function: 1.84199034D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9881250998 Total MP2 energy: -109.3927174443 Total CC2 energy: -109.4001109366 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5799764298 15.7819614638 2 0.6794483306 18.4887295751 3 0.6926391655 18.8476704513 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.820134506801480 @@ 1 2 -108.720662605981687 @@ 1 3 -108.707471771094689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3863 % Double Excitation Contribution : 5.6137 % ||T1||/||T2|| : 4.1005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956941 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.047756 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.101007 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.101007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194305 Printed all double excitations greater than 0.047386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8020 % Double Excitation Contribution : 4.1980 % ||T1||/||T2|| : 4.7771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.792759 | | 2 2 | 1 1 | 55 | | -0.355578 | | 3 3 | 1 1 | 70 | | -0.355578 | | 5 5 | 1 1 | 85 | | 0.250816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.049865 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.074500 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.074500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1391 % Double Excitation Contribution : 2.8609 % ||T1||/||T2|| : 5.8270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.693642 | | 3 3 | 1 1 | 70 | | -0.693642 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | -0.041339 | | 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | 0.041339 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.044185 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.044185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197118 Printed all double excitations greater than 0.033829 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5433197285 14.7844818811 2 0.6625108064 18.0278360959 3 0.6736440765 18.3307877861 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.856791208095586 @@ 1 2 -108.737600130205536 @@ 1 3 -108.726466860106811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3034 % Double Excitation Contribution (+/-): 0.5910 % / 1.1056 % ||T1||/||T2|| : 7.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.966126 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.034826 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.034826 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.046978 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.046978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6878 % Double Excitation Contribution (+/-): 0.4308 % / 0.8814 % ||T1||/||T2|| : 8.6722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.787532 | | 2 2 | 1 1 | 55 | | -0.258486 | | 3 3 | 1 1 | 70 | | -0.258486 | | 5 5 | 1 1 | 85 | | -0.454834 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.032809 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.032809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198683 Printed all double excitations greater than 0.022910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8782 % Double Excitation Contribution (+/-): 0.4082 % / 0.7136 % ||T1||/||T2|| : 9.3885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.436478 | | 2 2 | 1 1 | 55 | | 0.616312 | | 3 3 | 1 1 | 70 | | 0.616312 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025690 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.021207 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.021207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021183 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5134263531 13.9710417576 2 0.6261273537 17.0377919859 3 0.6356627804 17.2972641466 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.886684583499417 @@ 2 2 -108.773983582895383 @@ 2 3 -108.764448156153435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3987 % Double Excitation Contribution : 7.6013 % ||T1||/||T2|| : 3.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.939183 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.119345 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.056110 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.149605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192248 Printed all double excitations greater than 0.055141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2925 % Double Excitation Contribution : 3.7075 % ||T1||/||T2|| : 5.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.816158 | | 2 1 | 1 2 | 16 | | -0.529253 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.058724 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.042738 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.053101 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.049680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2225 % Double Excitation Contribution : 4.7775 % ||T1||/||T2|| : 4.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.555065 | | 2 1 | 1 2 | 16 | | 0.793493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.048980 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.077988 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.080294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195164 Printed all double excitations greater than 0.043715 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4207378541 11.4488594001 2 0.6044234095 16.4471976218 3 0.6350142777 17.2796174885 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.979373082474766 @@ 2 2 -108.795687527082123 @@ 2 3 -108.765096658925017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.4120 % / 1.1859 % ||T1||/||T2|| : 7.8476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.960302 | | 6 5 | 2 1 | 67 | | -0.225702 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.038870 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052963 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.038999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.4016 % / 0.7861 % ||T1||/||T2|| : 9.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.813910 | | 2 1 | 1 2 | 16 | | -0.539438 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.028778 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.026437 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.028028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3293 % Double Excitation Contribution (+/-): 0.4754 % / 1.1953 % ||T1||/||T2|| : 7.6718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.534501 | | 2 1 | 1 2 | 16 | | 0.823584 | +-----------------------------------------------------------------------------+ | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.030201 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.040418 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.039138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025851 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5134263531 13.9710417576 2 0.6261273537 17.0377919859 3 0.6356627804 17.2972641466 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.886684583499402 @@ 3 2 -108.773983582895468 @@ 3 3 -108.764448156153591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3987 % Double Excitation Contribution : 7.6013 % ||T1||/||T2|| : 3.4865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.939183 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.149605 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.056110 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.119345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.192248 Printed all double excitations greater than 0.055141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2925 % Double Excitation Contribution : 3.7075 % ||T1||/||T2|| : 5.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.816158 | | 3 1 | 1 2 | 16 | | -0.529253 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.042738 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.058724 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.049680 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.053101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196258 Printed all double excitations greater than 0.038509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2225 % Double Excitation Contribution : 4.7775 % ||T1||/||T2|| : 4.4645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.555065 | | 3 1 | 1 2 | 16 | | 0.793493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.048980 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.080294 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.077988 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.195164 Printed all double excitations greater than 0.043715 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4207378541 11.4488594002 2 0.6044234095 16.4471976218 3 0.6350142777 17.2796174885 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.979373082474766 @@ 3 2 -108.795687527082180 @@ 3 3 -108.765096658925188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4022 % Double Excitation Contribution (+/-): 0.4120 % / 1.1859 % ||T1||/||T2|| : 7.8476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.960302 | | 7 5 | 2 1 | 67 | | -0.225702 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.038999 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052963 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.038870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.025281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8123 % Double Excitation Contribution (+/-): 0.4016 % / 0.7861 % ||T1||/||T2|| : 9.1212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.813910 | | 3 1 | 1 2 | 16 | | -0.539438 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.028778 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.028028 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.026437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198809 Printed all double excitations greater than 0.021796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3293 % Double Excitation Contribution (+/-): 0.4754 % / 1.1953 % ||T1||/||T2|| : 7.6718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.534501 | | 3 1 | 1 2 | 16 | | 0.823584 | +-----------------------------------------------------------------------------+ | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.030201 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.039138 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.040418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025851 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6926393675 18.8476759473 2 0.6977258030 18.9860848980 3 0.9673805536 26.3237639200 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.707471569119278 @@ 4 2 -108.702385133616986 @@ 4 3 -108.432730383040280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6948 % Double Excitation Contribution : 3.3052 % ||T1||/||T2|| : 5.4088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.692053 | | 3 2 | 1 1 | 17 | | 0.692053 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042015 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040477 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040477 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.036360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8966 % Double Excitation Contribution : 3.1034 % ||T1||/||T2|| : 5.5877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.692829 | | 3 2 | 1 1 | 17 | | -0.692829 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.037489 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.037489 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.037489 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.037489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8386 % Double Excitation Contribution : 5.1614 % ||T1||/||T2|| : 4.2865 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.972820 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.053677 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.090499 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.090499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194770 Printed all double excitations greater than 0.045438 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6857095584 18.6591062493 2 0.6982319880 18.9998588918 3 0.9616521854 26.1678870932 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.714401378224778 @@ 4 2 -108.701878948643483 @@ 4 3 -108.438458751199505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0761 % Double Excitation Contribution (+/-): 0.2249 % / 0.6990 % ||T1||/||T2|| : 10.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.699677 | | 3 2 | 1 1 | 17 | | 0.699677 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.003993 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.003993 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006159 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004849 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006729 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.004405 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004776 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010139 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.004689 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008537 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004849 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006729 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.004405 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006159 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | 0.004619 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008057 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.009268 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008057 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | -0.004619 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006452 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.010176 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004776 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010139 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008537 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.004689 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006452 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010176 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | 0.004447 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004185 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005096 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006625 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004316 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017128 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.004916 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008156 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016350 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010432 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008723 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.008384 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.012359 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009196 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010029 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007297 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.008478 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.008475 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.011499 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.004067 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.004220 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.003939 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.007697 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004627 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.003947 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | 0.004447 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | -0.004185 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005096 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006625 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004316 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016350 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008723 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.008384 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.012359 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009196 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010029 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017128 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004916 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008156 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007297 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.008478 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008475 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011499 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004067 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.004220 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.003939 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007697 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004627 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.003947 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010432 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005376 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008938 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004549 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005376 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008938 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004549 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.006551 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.009224 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.004884 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.015131 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005311 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005275 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.004474 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.004232 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.004691 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.005226 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.012456 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004670 | | 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004344 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.005226 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.012456 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004670 | | 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004344 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.004474 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.004232 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.006551 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.004884 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.009224 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.015131 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005311 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005275 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.003845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9740 % Double Excitation Contribution (+/-): 0.2348 % / 0.7913 % ||T1||/||T2|| : 9.8216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.700268 | | 3 2 | 1 1 | 17 | | -0.700268 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006670 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006246 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006246 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.004874 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010290 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004735 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.008751 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006246 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006246 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004671 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.009105 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | 0.005475 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.004671 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | 0.005475 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.004671 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.004957 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006557 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.004957 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | -0.004671 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.006512 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.010306 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004874 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010290 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008751 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.004735 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006512 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010306 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.004500 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004234 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005157 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006691 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004353 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019740 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.004979 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008358 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.018176 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011678 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008486 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.008554 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.012569 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009273 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010149 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007367 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008564 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.008584 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.011649 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004111 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.004273 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.007771 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004670 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | 0.004500 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | -0.004234 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005157 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006691 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004353 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018176 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008486 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.008554 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.012569 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009273 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010149 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019740 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004979 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008358 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.007367 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.008564 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008584 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011649 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004111 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.004273 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.007771 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004670 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011678 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005416 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.009072 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004594 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005416 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.009072 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004594 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.007982 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.010354 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.007623 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.016944 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.005978 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.006016 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | -0.004501 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | 0.004270 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005404 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.005272 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.012566 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004690 | | 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | 0.004321 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.005272 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.012566 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004690 | | 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004321 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.004501 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.004270 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007982 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.007623 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.010354 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.016944 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005978 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006016 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.004052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3592 % Double Excitation Contribution (+/-): 0.4988 % / 1.1420 % ||T1||/||T2|| : 7.7424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.988735 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.034091 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.034091 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.045273 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.045273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198352 Printed all double excitations greater than 0.025619 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3930756807 10.6961333710 2 0.5647633052 15.3679912868 3 0.5926570385 16.1270183794 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.007035255898288 @@ 5 2 -108.835347631347332 @@ 5 3 -108.807453898095361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6965 % Double Excitation Contribution : 2.3035 % ||T1||/||T2|| : 6.5124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.682458 | | 7 3 | 1 1 | 73 | | 0.682458 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032425 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9441 % Double Excitation Contribution : 3.0559 % ||T1||/||T2|| : 5.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.321958 | | 5 1 | 1 2 | 29 | | 0.218166 | | 6 2 | 1 1 | 57 | | 0.620614 | | 7 3 | 1 1 | 73 | | 0.620614 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.012817 | | 5 1 1 1 | 28 2 2 2 | 56 29 | 3276 | -0.010584 | | 5 1 1 1 | 25 3 2 2 | 53 30 | 3388 | 0.009783 | | 5 1 1 1 | 19 5 2 2 | 47 32 | 3612 | -0.007462 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.015939 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.009962 | | 7 1 3 1 | 14 1 1 2 | 86 28 | 3191 | -0.014423 | | 7 1 3 1 | 16 1 1 2 | 88 28 | 3193 | 0.007207 | | 7 1 3 1 | 9 3 1 2 | 81 30 | 3416 | 0.008649 | | 1 1 5 1 | 13 1 1 2 | 101 28 | 3206 | -0.014423 | | 1 1 5 1 | 15 1 1 2 | 103 28 | 3208 | 0.007207 | | 1 1 5 1 | 8 3 1 2 | 96 30 | 3431 | 0.008649 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.012111 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.029806 | | 5 2 1 2 | 6 2 1 1 | 6 56 | 6331 | -0.013861 | | 5 2 1 2 | 17 2 1 1 | 17 56 | 6342 | -0.010147 | | 5 2 1 2 | 18 2 1 1 | 18 56 | 6343 | -0.023691 | | 5 2 1 2 | 21 2 1 1 | 21 56 | 6346 | -0.010854 | | 5 2 1 2 | 6 2 2 1 | 34 56 | 6359 | 0.016321 | | 5 2 1 2 | 1 3 1 1 | 1 57 | 6441 | 0.015045 | | 5 2 1 2 | 14 3 1 1 | 14 57 | 6454 | -0.018229 | | 5 2 1 2 | 16 3 1 1 | 16 57 | 6456 | 0.012661 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.018610 | | 5 2 1 2 | 2 3 2 1 | 30 57 | 6470 | 0.007021 | | 5 2 1 2 | 11 4 1 1 | 11 58 | 6566 | 0.007086 | | 6 2 2 2 | 7 1 1 1 | 63 55 | 6273 | -0.009913 | | 6 2 2 2 | 4 2 1 1 | 60 56 | 6385 | 0.010433 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.023714 | | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | -0.007275 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.019691 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | -0.017578 | | 1 2 5 2 | 6 1 1 1 | 94 55 | 6304 | -0.008976 | | 1 2 5 2 | 3 2 1 1 | 91 56 | 6416 | -0.007782 | | 1 2 5 2 | 26 2 1 1 | 114 56 | 6439 | -0.022951 | | 1 2 5 2 | 23 3 1 1 | 111 57 | 6551 | 0.009020 | | 1 2 5 2 | 25 3 1 1 | 113 57 | 6553 | -0.007450 | | 1 2 5 2 | 20 4 1 1 | 108 58 | 6663 | -0.007261 | | 1 2 5 2 | 22 4 1 1 | 110 58 | 6665 | 0.008599 | | 5 3 1 3 | 15 2 1 1 | 15 71 | 8065 | -0.009913 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.019691 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | -0.017578 | | 5 3 1 3 | 18 2 2 1 | 46 71 | 8096 | -0.008976 | | 5 3 1 3 | 12 3 1 1 | 12 72 | 8177 | 0.010433 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.023714 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | -0.007275 | | 5 3 1 3 | 15 3 2 1 | 43 72 | 8208 | -0.007782 | | 6 3 2 3 | 13 2 1 1 | 69 71 | 8119 | -0.010147 | | 6 3 2 3 | 14 2 1 1 | 70 71 | 8120 | -0.023691 | | 6 3 2 3 | 10 3 1 1 | 66 72 | 8231 | -0.018229 | | 6 3 2 3 | 12 3 1 1 | 68 72 | 8233 | 0.012661 | | 6 3 2 3 | 7 4 1 1 | 63 73 | 8343 | 0.007086 | | 7 3 3 3 | 1 2 1 1 | 73 71 | 8123 | -0.010854 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.012111 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.029806 | | 7 3 3 3 | 16 2 1 1 | 88 71 | 8138 | -0.013861 | | 7 3 3 3 | 9 3 1 1 | 81 72 | 8246 | -0.022951 | | 7 3 3 3 | 11 3 1 1 | 83 72 | 8248 | 0.015045 | | 7 3 3 3 | 6 4 1 1 | 78 73 | 8358 | 0.009020 | | 7 3 3 3 | 8 4 1 1 | 80 73 | 8360 | -0.007450 | | 7 3 3 3 | 3 5 1 1 | 75 74 | 8470 | -0.007261 | | 7 3 3 3 | 5 5 1 1 | 77 74 | 8472 | 0.008599 | | 1 3 5 3 | 13 2 1 1 | 101 71 | 8151 | 0.016321 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.018610 | | 1 3 5 3 | 9 3 1 1 | 97 72 | 8262 | 0.007021 | | 5 5 1 5 | 21 3 1 1 | 21 87 | 9911 | 0.015110 | | 5 5 1 5 | 22 3 1 1 | 22 87 | 9912 | -0.007658 | | 5 5 1 5 | 23 3 1 1 | 23 87 | 9913 | -0.010558 | | 5 5 1 5 | 8 3 2 1 | 36 87 | 9926 | 0.015110 | | 5 5 1 5 | 9 3 2 1 | 37 87 | 9927 | -0.007658 | | 5 5 1 5 | 10 3 2 1 | 38 87 | 9928 | -0.010558 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | 0.015694 | | 5 5 1 5 | 24 3 2 1 | 52 87 | 9942 | -0.008908 | | 7 5 3 5 | 10 2 1 1 | 82 86 | 9857 | -0.008001 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.024425 | | 6 2 1 1 | 1 1 2 1 | 17 1 | 12897 | 0.007125 | | 6 2 1 1 | 4 1 2 1 | 20 1 | 12900 | 0.008421 | | 6 2 1 1 | 16 3 2 2 | 32 18 | 14323 | -0.009983 | | 5 2 2 1 | 1 1 1 1 | 33 1 | 12913 | 0.008515 | | 5 2 2 1 | 26 1 1 1 | 58 1 | 12938 | 0.008515 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.030666 | | 5 2 2 1 | 3 2 1 2 | 35 17 | 14243 | -0.008624 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.029959 | | 8 2 3 1 | 7 1 1 1 | 67 1 | 12947 | -0.010355 | | 2 2 5 1 | 14 1 1 2 | 82 16 | 14207 | -0.007147 | | 5 1 2 2 | 18 2 1 1 | 50 32 | 15503 | 0.007535 | | 5 1 2 2 | 16 4 1 1 | 48 34 | 15667 | -0.007353 | | 5 1 2 2 | 14 5 1 1 | 46 35 | 15748 | -0.011414 | | 2 1 5 2 | 5 4 1 1 | 73 34 | 15692 | -0.007353 | | 6 4 1 3 | 5 3 2 1 | 21 60 | 17798 | -0.011414 | | 6 6 1 5 | 13 3 1 1 | 13 68 | 18454 | -0.011495 | | 6 6 1 5 | 11 4 1 1 | 11 69 | 18535 | 0.007687 | | 7 3 1 1 | 1 1 2 1 | 17 1 | 19620 | 0.007125 | | 7 3 1 1 | 4 1 2 1 | 20 1 | 19623 | 0.008421 | | 7 3 1 1 | 15 1 2 1 | 31 1 | 19634 | 0.008515 | | 7 3 1 1 | 7 2 1 2 | 7 17 | 20938 | -0.007147 | | 7 3 1 1 | 16 3 2 2 | 32 18 | 21046 | -0.009983 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.030666 | | 8 3 2 1 | 3 2 1 2 | 35 17 | 20966 | -0.008624 | | 5 3 3 1 | 1 1 1 1 | 41 1 | 19644 | -0.008515 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.029959 | | 5 3 3 1 | 27 1 1 1 | 67 1 | 19670 | -0.010355 | | 5 4 3 2 | 10 2 1 1 | 50 32 | 22226 | -0.011414 | | 7 1 1 3 | 14 4 2 1 | 30 42 | 23036 | -0.007353 | | 8 1 2 3 | 8 4 1 1 | 40 42 | 23046 | 0.007353 | | 8 1 2 3 | 6 5 1 1 | 38 43 | 23127 | -0.011414 | | 5 1 3 3 | 2 2 1 1 | 42 40 | 22882 | 0.007535 | | 7 7 1 5 | 13 3 1 1 | 13 68 | 25177 | -0.011495 | | 7 7 1 5 | 11 4 1 1 | 11 69 | 25258 | 0.007687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.196920 Printed all double excitations greater than 0.006992 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2233 % Double Excitation Contribution : 5.7767 % ||T1||/||T2|| : 4.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.921306 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.054494 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.099299 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.099299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.194137 Printed all double excitations greater than 0.048070 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2950135666 8.0277275079 2 0.3356975764 9.1347957290 3 0.5729199701 15.5899454277 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.105097369993928 @@ 5 2 -109.064413360222645 @@ 5 3 -108.827190966506180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4933 % Double Excitation Contribution (+/-): 0.1607 % / 0.3460 % ||T1||/||T2|| : 14.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.674551 | | 7 3 | 1 1 | 73 | | 0.674551 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003446 | | 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | 0.002902 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003432 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003446 | | 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | 0.002902 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003432 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010715 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.003517 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007149 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008782 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003843 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006508 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.002971 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003735 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003105 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004646 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.002899 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003105 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004646 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008782 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008981 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003843 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004056 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006508 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006482 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005560 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003673 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003292 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003128 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005650 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010715 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.003517 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007149 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.002899 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.002971 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003735 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003159 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.002995 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003159 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.002995 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002986 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003193 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003336 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003646 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005177 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003181 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005177 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003181 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007615 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004230 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003696 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007615 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004230 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.003696 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004122 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003024 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004208 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004462 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003166 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004341 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007430 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.002933 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007516 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005438 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007516 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005438 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006336 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003729 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003176 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003151 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.002986 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003193 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003336 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003646 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007615 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004230 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003181 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005177 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003181 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.003696 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007615 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004230 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.003696 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004122 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003024 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005177 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007516 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005438 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004462 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003166 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006336 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003729 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003176 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004341 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007430 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.002933 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007516 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005438 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.004208 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003151 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003105 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003105 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008981 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004056 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005650 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006482 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005560 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003673 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003292 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.002847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4630 % Double Excitation Contribution (+/-): 0.1301 % / 0.4069 % ||T1||/||T2|| : 13.6096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.680100 | | 7 3 | 1 1 | 73 | | -0.680100 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003717 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003373 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003717 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003373 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011041 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.003656 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007302 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010792 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004399 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006594 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003821 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.007737 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003037 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006420 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003513 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004286 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003812 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003335 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003849 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003191 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003016 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004255 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003260 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.002937 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | 0.003099 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003191 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003260 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003016 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004255 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.002937 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007993 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.005107 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010792 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006771 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004399 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.007737 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | 0.003334 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003037 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006420 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004286 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003812 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003335 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003849 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006594 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011041 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.003656 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007302 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003099 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003821 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003513 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003044 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003267 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003370 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003705 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004882 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003124 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007590 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004324 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.003690 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003856 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003053 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004284 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003191 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004866 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004655 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003178 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004391 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004507 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008074 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003157 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003030 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007201 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005316 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003112 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003133 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003044 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003267 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003370 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003705 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003856 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003053 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004882 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003124 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007590 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004324 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.003690 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004284 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003191 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003112 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004655 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003178 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004391 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003030 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004507 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008074 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003157 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007201 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005316 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.004866 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003133 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004094 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003714 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003991 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003735 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003848 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.002981 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004094 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003714 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007993 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005107 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006771 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003991 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003334 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003735 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003848 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.002981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.002931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2643 % Double Excitation Contribution (+/-): 0.5852 % / 1.1505 % ||T1||/||T2|| : 7.5243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.964454 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046741 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046741 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.033197 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.033197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198257 Printed all double excitations greater than 0.026349 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3425557409 9.3214158796 2 0.6694145319 18.2156960241 3 0.7554593625 20.5570949676 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.057555195672464 @@ 6 2 -108.730696404666290 @@ 6 3 -108.644651574109886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1917 % Double Excitation Contribution : 4.8083 % ||T1||/||T2|| : 4.4494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.951496 | | 6 1 | 2 2 | 18 | | -0.197880 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.047099 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.110058 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.088476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195132 Printed all double excitations greater than 0.043856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4274 % Double Excitation Contribution : 3.5726 % ||T1||/||T2|| : 5.1953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.972344 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.042576 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.053827 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.052493 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046940 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2743 % Double Excitation Contribution : 6.7257 % ||T1||/||T2|| : 3.7240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.949291 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.112956 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.113983 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | 0.053146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193157 Printed all double excitations greater than 0.051868 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970277623 8.0825365605 2 0.6585012622 17.9187308476 3 0.7470038565 20.3270089442 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.103083174313483 @@ 6 2 -108.741609674426272 @@ 6 3 -108.653107080143059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7872 % Double Excitation Contribution (+/-): 0.3583 % / 0.8545 % ||T1||/||T2|| : 9.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.965148 | | 6 1 | 2 2 | 18 | | -0.224486 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031842 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.042848 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8549 % Double Excitation Contribution (+/-): 0.3441 % / 0.8009 % ||T1||/||T2|| : 9.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.967390 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026257 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.022926 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029308 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2287 % Double Excitation Contribution (+/-): 0.4853 % / 1.2860 % ||T1||/||T2|| : 7.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.862568 | | 6 1 | 2 2 | 18 | | 0.440466 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.038611 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.042836 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.031647 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.044838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026618 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3425557409 9.3214158796 2 0.6694145319 18.2156960241 3 0.7554593625 20.5570949676 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.057555195672450 @@ 7 2 -108.730696404666304 @@ 7 3 -108.644651574110114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1917 % Double Excitation Contribution : 4.8083 % ||T1||/||T2|| : 4.4494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.951496 | | 7 1 | 2 2 | 18 | | -0.197880 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | -0.047099 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.088476 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.110058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195132 Printed all double excitations greater than 0.043856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4274 % Double Excitation Contribution : 3.5726 % ||T1||/||T2|| : 5.1953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.972344 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.042576 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046940 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.053827 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060572 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.052493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196395 Printed all double excitations greater than 0.037803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2743 % Double Excitation Contribution : 6.7257 % ||T1||/||T2|| : 3.7240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.949291 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | 0.053146 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.113983 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.112956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193157 Printed all double excitations greater than 0.051868 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2970277623 8.0825365605 2 0.6585012622 17.9187308476 3 0.7470038565 20.3270089442 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.103083174313468 @@ 7 2 -108.741609674426286 @@ 7 3 -108.653107080143229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7872 % Double Excitation Contribution (+/-): 0.3583 % / 0.8545 % ||T1||/||T2|| : 9.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.965148 | | 7 1 | 2 2 | 18 | | -0.224486 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031709 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.042848 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198784 Printed all double excitations greater than 0.022025 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8549 % Double Excitation Contribution (+/-): 0.3441 % / 0.8009 % ||T1||/||T2|| : 9.2914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.967390 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.022926 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024721 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026257 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021402 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2287 % Double Excitation Contribution (+/-): 0.4853 % / 1.2860 % ||T1||/||T2|| : 7.4469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.862568 | | 7 1 | 2 2 | 18 | | 0.440466 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.031647 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.044838 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.038611 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.042836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198221 Printed all double excitations greater than 0.026618 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3727500250 10.1430441451 2 0.3930756962 10.6961337925 3 0.8407945976 22.8791848363 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.027360911574362 @@ 8 2 -109.007035240409522 @@ 8 3 -108.559316339018508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0445 % Double Excitation Contribution : 1.9555 % ||T1||/||T2|| : 7.0809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.680264 | | 7 2 | 1 1 | 17 | | 0.680269 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007663 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007663 | | 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.005620 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006713 | | 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.005620 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006713 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.007547 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.013869 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014198 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011531 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.008073 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.008525 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.007624 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007205 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007860 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.005707 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009511 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018823 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012020 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.008073 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010075 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.007858 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.006011 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.008841 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.005908 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007839 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.013868 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014197 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011530 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.008073 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.008525 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.007859 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.006010 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.007625 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007205 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007860 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.005707 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008840 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.005908 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007839 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.007546 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009513 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018824 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012021 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.008073 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010075 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | 0.006228 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.006677 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007003 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.007619 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.016136 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.008848 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.006493 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.010948 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.006493 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.007626 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016136 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.008848 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.007626 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008952 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006761 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.005875 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.010948 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008781 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.005616 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.008782 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.005616 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.015728 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.015728 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.011029 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.011029 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006488 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | -0.006229 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.006677 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007003 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.007619 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.010949 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.006493 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.010949 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.006493 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016136 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.008848 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.007626 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.016136 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.008848 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.007626 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008954 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006761 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.005876 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.015727 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.008782 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.005616 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008782 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.005616 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.015727 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.011029 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.011030 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006487 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.007547 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.008073 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.006486 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006630 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006370 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006668 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010425 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006648 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005861 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.006974 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.008073 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007895 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.007859 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.008981 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.005624 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006217 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007518 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.006010 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.010986 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010996 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009209 | | 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | 0.005668 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.007547 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.008073 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.010988 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010996 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006645 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009211 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006666 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.006975 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.008073 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.006486 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007894 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.007858 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.008983 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.005625 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006214 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007518 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.006010 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006631 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006370 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010427 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005862 | | 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | -0.005669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.198035 Printed all double excitations greater than 0.005594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6965 % Double Excitation Contribution : 2.3035 % ||T1||/||T2|| : 6.5124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.682458 | | 7 2 | 1 1 | 17 | | 0.682458 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032424 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0564 % Double Excitation Contribution : 3.9436 % ||T1||/||T2|| : 4.9354 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.674623 | | 7 2 | 2 1 | 18 | | 0.674379 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.042510 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.042496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3356973701 9.1347901157 2 0.3718468017 10.1184661870 3 0.8330503447 22.6684529958 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.064413566509614 @@ 8 2 -109.028264134941821 @@ 8 3 -108.567060591896904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4630 % Double Excitation Contribution (+/-): 0.1301 % / 0.4069 % ||T1||/||T2|| : 13.6096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.680105 | | 7 2 | 1 1 | 17 | | 0.680096 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003717 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003717 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003373 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003373 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003192 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005786 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006595 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005428 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003791 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004250 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003251 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004013 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.006993 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007853 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006274 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004639 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | -0.003145 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003227 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005787 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006595 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005428 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003791 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004250 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.003334 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003251 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004013 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | -0.003146 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003227 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003192 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007992 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.006992 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005106 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007852 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006772 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006274 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004639 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003045 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003267 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003371 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003706 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007590 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004324 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003124 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.003690 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003856 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003053 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004285 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003191 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004882 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.004866 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004655 | | 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | -0.003178 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.004391 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003112 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004507 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008075 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003157 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003735 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003030 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007201 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005316 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003133 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003045 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003267 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003371 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003706 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004882 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003124 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003856 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003053 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007590 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004324 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.003690 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004284 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003191 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007201 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004655 | | 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003178 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.004391 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003030 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004507 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008075 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003157 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003112 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003735 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005316 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004866 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003133 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004094 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003714 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.002993 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003067 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004902 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003185 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003259 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003991 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.003821 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003848 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003016 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004255 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.002938 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003513 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.002981 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006307 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004069 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.003177 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004094 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003714 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006772 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003991 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006306 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004069 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003185 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003176 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003259 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003821 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003848 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003016 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004255 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.002938 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003513 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.002981 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007993 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.002992 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005106 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003068 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004901 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199462 Printed all double excitations greater than 0.002931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2887 % Double Excitation Contribution (+/-): 0.1612 % / 0.5500 % ||T1||/||T2|| : 11.8150 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.684491 | | 7 2 | 1 1 | 17 | | -0.684456 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.003854 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003854 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003380 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003380 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.004320 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003796 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.003598 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008156 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005218 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.004216 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005578 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004735 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008175 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008453 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006643 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.005150 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003957 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003952 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003593 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.008155 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005219 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.004216 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003957 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003952 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005578 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003874 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004734 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.004320 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003796 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.008121 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.008180 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.006264 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008453 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007365 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006642 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.005151 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003522 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003832 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004060 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.004288 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004060 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015866 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004332 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009005 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.014509 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005424 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004706 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.004950 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004721 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005720 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004530 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008282 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003957 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003477 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005720 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.003522 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003832 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.004289 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004060 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015865 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.004332 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004059 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.014509 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005424 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004705 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004722 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | -0.003477 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005720 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004530 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008283 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003957 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005720 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.004947 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004320 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003795 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004516 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006365 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004129 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003526 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.003503 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003968 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003952 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004514 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003777 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.006714 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004218 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003497 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004320 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003796 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007365 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006715 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004218 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004129 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003499 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003503 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003968 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003952 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004515 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003777 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008118 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.006264 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004515 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006366 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003874 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7954 % Double Excitation Contribution (+/-): 0.3013 % / 0.9033 % ||T1||/||T2|| : 9.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.676197 | | 7 2 | 2 1 | 18 | | 0.676116 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.004844 | | 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.004845 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.014508 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004448 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006656 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.017748 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005544 | | 1 3 5 2 | 1 11 1 1 | 89 27 | (+) 3079 | -0.004423 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006296 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.014509 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004448 | | 5 2 1 3 | 5 4 2 1 | 33 35 | (+) 3943 | -0.004421 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018682 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006656 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009302 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006297 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.017745 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005544 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006415 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005944 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.009271 | | 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | 0.005978 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009531 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005131 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006551 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005132 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.010653 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007290 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009237 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005999 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.005492 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.005499 | | 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | -0.005976 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.009271 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009532 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006552 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006413 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.010650 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005945 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | -0.006447 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | 0.006130 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006000 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.005493 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.005500 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007291 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009238 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.006433 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.016586 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.007473 | | 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005551 | | 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006700 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.015108 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006493 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.006398 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.012621 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007281 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010564 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.006144 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.008008 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.011652 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006822 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.009417 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.009856 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.008514 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.010529 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | -0.007363 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.007729 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010735 | | 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007961 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.014947 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.016897 | | 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005685 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.007474 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.014946 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.006434 | | 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005552 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009305 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006496 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.016899 | | 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005687 | | 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006702 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.006396 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.012618 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007283 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010567 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.006144 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.008008 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.011656 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006823 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.009419 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.009858 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.008515 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.010531 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | -0.007366 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.007732 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010736 | | 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007963 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.016586 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018685 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.015111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.198792 Printed all double excitations greater than 0.004390 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.4001109365953397 Iter. 1: Coupled cluster CCSD energy : -109.3718672255402424 Iter. 2: Coupled cluster CCSD energy : -109.3824207364232137 Iter. 3: Coupled cluster CCSD energy : -109.3845728609349948 Iter. 4: Coupled cluster CCSD energy : -109.3852175170390666 Iter. 5: Coupled cluster CCSD energy : -109.3853112654745985 Iter. 6: Coupled cluster CCSD energy : -109.3853302414220394 Iter. 7: Coupled cluster CCSD energy : -109.3853343575128321 Iter. 8: Coupled cluster CCSD energy : -109.3853348351345147 Iter. 9: Coupled cluster CCSD energy : -109.3853347587178746 Iter. 10: Coupled cluster CCSD energy : -109.3853347900559072 Iter. 11: Coupled cluster CCSD energy : -109.3853347820574982 CCSD energy converged to within 0.10D-07 is -109.385334782057 Final 2-norm of the CC vector function: 1.88414632D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9881250998 Total RSTAR energy: -109.4001109366 Total CCSD energy: -109.3853347821 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5876802116 15.9915920292 2 0.6751944411 18.3729753545 3 0.6766927819 18.4137472794 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.797654570502061 @@ 1 2 -108.710140340911408 @@ 1 3 -108.708642000192441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8012 % Double Excitation Contribution : 6.1988 % ||T1||/||T2|| : 3.8900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.950324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.054210 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.051768 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.051768 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.091538 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.091538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.193702 Printed all double excitations greater than 0.049795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2122 % Double Excitation Contribution : 7.7878 % ||T1||/||T2|| : 3.4410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.670608 | | 2 2 | 1 1 | 55 | | -0.405890 | | 3 3 | 1 1 | 70 | | -0.405890 | | 5 5 | 1 1 | 85 | | 0.361951 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.056425 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.057944 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.056425 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.057944 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.092247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.192054 Printed all double excitations greater than 0.055813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0318 % Double Excitation Contribution : 4.9682 % ||T1||/||T2|| : 4.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.685512 | | 3 3 | 1 1 | 70 | | -0.685512 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.054062 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.072953 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.054062 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.072953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.194969 Printed all double excitations greater than 0.044579 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5487683924 14.9327475684 2 0.6588368301 17.9278621161 3 0.6673236623 18.1588005683 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.836566389639970 @@ 1 2 -108.726497951938157 @@ 1 3 -108.718011119717161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4538 % Double Excitation Contribution (+/-): 0.3662 % / 1.1800 % ||T1||/||T2|| : 7.9795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.958043 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.043781 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.043781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7609 % Double Excitation Contribution (+/-): 0.3796 % / 0.8595 % ||T1||/||T2|| : 8.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.410726 | | 2 2 | 1 1 | 55 | | -0.581256 | | 3 3 | 1 1 | 70 | | -0.581256 | | 5 5 | 1 1 | 85 | | -0.306784 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.023495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5002 % Double Excitation Contribution (+/-): 0.2643 % / 1.2355 % ||T1||/||T2|| : 8.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.754274 | | 2 2 | 1 1 | 55 | | 0.356444 | | 3 3 | 1 1 | 70 | | 0.356444 | | 5 5 | 1 1 | 85 | | -0.377750 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.030102 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.030102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024493 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5003236719 13.6144996647 2 0.6179425353 16.8150717469 3 0.6394047126 17.3990873007 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.885011110183015 @@ 2 2 -108.767392246786599 @@ 2 3 -108.745930069438359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8135 % Double Excitation Contribution : 14.1865 % ||T1||/||T2|| : 2.4595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.902520 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.133993 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.247754 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.110955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.185271 Printed all double excitations greater than 0.075330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9891 % Double Excitation Contribution : 4.0109 % ||T1||/||T2|| : 4.8920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.959114 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064731 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045337 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.040308 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9146 % Double Excitation Contribution : 6.0854 % ||T1||/||T2|| : 3.9285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.945891 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.066067 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.086630 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.085531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049337 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4151974925 11.2980984910 2 0.5978933028 16.2695043777 3 0.6331374732 17.2285470410 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.970137289574225 @@ 2 2 -108.787441479305897 @@ 2 3 -108.752197308856609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9950 % Double Excitation Contribution (+/-): 0.2415 % / 1.7635 % ||T1||/||T2|| : 6.9910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.956098 | | 6 5 | 2 1 | 67 | | -0.232217 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030744 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071100 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.038856 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.036393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8899 % Double Excitation Contribution (+/-): 0.2709 % / 0.8392 % ||T1||/||T2|| : 9.4381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.913897 | | 2 1 | 1 2 | 16 | | -0.335047 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.021745 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6811 % Double Excitation Contribution (+/-): 0.3250 % / 1.9938 % ||T1||/||T2|| : 6.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.316367 | | 2 1 | 1 2 | 16 | | 0.926270 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (-) 7335 | 0.031348 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047871 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.042601 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.040460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030456 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5003236719 13.6144996647 2 0.6179425353 16.8150717469 3 0.6394047126 17.3990873007 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.885011110183029 @@ 3 2 -108.767392246786599 @@ 3 3 -108.745930069438430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8135 % Double Excitation Contribution : 14.1865 % ||T1||/||T2|| : 2.4595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.902520 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.247754 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.133993 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.110955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.185271 Printed all double excitations greater than 0.075330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9891 % Double Excitation Contribution : 4.0109 % ||T1||/||T2|| : 4.8920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.959114 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045337 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064731 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.040308 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.195948 Printed all double excitations greater than 0.040055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9146 % Double Excitation Contribution : 6.0854 % ||T1||/||T2|| : 3.9285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.945891 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.066067 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.085531 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.086630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.193819 Printed all double excitations greater than 0.049337 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4151974925 11.2980984910 2 0.5978933028 16.2695043777 3 0.6331374732 17.2285470410 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.970137289574240 @@ 3 2 -108.787441479305897 @@ 3 3 -108.752197308856665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9950 % Double Excitation Contribution (+/-): 0.2415 % / 1.7635 % ||T1||/||T2|| : 6.9910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.956098 | | 7 5 | 2 1 | 67 | | -0.232217 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.038856 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071100 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030744 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.036393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8899 % Double Excitation Contribution (+/-): 0.2709 % / 0.8392 % ||T1||/||T2|| : 9.4381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.913897 | | 3 1 | 1 2 | 16 | | -0.335047 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.021745 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.024243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6811 % Double Excitation Contribution (+/-): 0.3250 % / 1.9938 % ||T1||/||T2|| : 6.4903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.316367 | | 3 1 | 1 2 | 16 | | 0.926270 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (-) 7350 | 0.031348 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047871 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.040460 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.042601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030456 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6766925528 18.4137410466 2 0.6832705342 18.5927370243 3 0.8087837519 22.0081254144 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.708642229244134 @@ 4 2 -108.702064247901916 @@ 4 3 -108.576551030207071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0525 % Double Excitation Contribution : 5.9475 % ||T1||/||T2|| : 3.9767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.681971 | | 3 2 | 1 1 | 17 | | 0.681971 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.061295 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | -0.049009 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.061295 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.049009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193961 Printed all double excitations greater than 0.048775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1336 % Double Excitation Contribution : 4.8664 % ||T1||/||T2|| : 4.4214 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.686116 | | 3 2 | 1 1 | 17 | | -0.686116 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.009377 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | -0.010406 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | 0.010406 | | 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.009377 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013831 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.009578 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.008842 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.009025 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013831 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.009578 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.009025 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.025690 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.012937 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.028325 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.011097 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013831 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.009025 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.009578 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.008842 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.013831 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.009025 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.009578 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.016324 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.016324 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.016324 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.016324 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.029332 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.025690 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.028325 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.012937 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.011097 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.029332 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.010207 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035550 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | 0.011858 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.013333 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035550 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.016577 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.027529 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019434 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.018063 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.025636 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.018097 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | 0.010207 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035550 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.016577 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.027529 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019434 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035550 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | -0.011858 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.013333 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.018063 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.025636 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.018097 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.014085 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009898 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.016306 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009081 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.031194 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.012421 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.014085 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009898 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.010784 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.016306 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009081 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.031194 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.012421 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.010784 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | -0.010553 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | 0.010553 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.039950 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.018996 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.038803 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014524 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | -0.013247 | | 8 5 1 1 | 2 13 1 2 | 2 41 | 21740 | 0.009563 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010449 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.010435 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.039950 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.021894 | | 4 5 5 1 | 3 6 1 2 | 51 34 | 21397 | -0.008859 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.035906 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014524 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | -0.012263 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010449 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.039950 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.021894 | | 8 6 1 2 | 3 12 1 1 | 3 68 | 23253 | 0.008859 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.035906 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014524 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | 0.012263 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.039950 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.018996 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.038803 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014524 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | 0.013247 | | 8 7 1 3 | 2 2 2 1 | 10 74 | 23596 | -0.009563 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.010435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195073 Printed all double excitations greater than 0.008824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0978 % Double Excitation Contribution : 96.9022 % ||T1||/||T2|| : 0.1788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | -0.169240 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.364667 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.855655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.035201 Printed all double excitations greater than 0.196878 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6716237150 18.2758109526 2 0.6825758802 18.5738345283 3 0.7482589435 20.3611616014 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.713711067086308 @@ 4 2 -108.702758901867838 @@ 4 3 -108.637075838509986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5227 % Double Excitation Contribution (+/-): 0.2144 % / 1.2629 % ||T1||/||T2|| : 8.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.697424 | | 3 2 | 1 1 | 17 | | 0.697424 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.035500 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.024710 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.035500 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.024710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198517 Printed all double excitations greater than 0.024309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2787 % Double Excitation Contribution (+/-): 0.2340 % / 1.4873 % ||T1||/||T2|| : 7.5562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.697349 | | 3 2 | 1 1 | 17 | | -0.697349 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.040472 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.027330 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.040472 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.027330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2899 % Double Excitation Contribution (+/-): 0.1123 % / 96.5977 % ||T1||/||T2|| : 0.1844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.125174 | | 3 2 | 1 1 | 17 | | 0.125174 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.463193 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441852 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441852 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.463193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9224 Printed all single excitations greater than 0.036276 Printed all double excitations greater than 0.196683 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3764874387 10.2447443455 2 0.5628751056 15.3166107620 3 0.6046532609 16.4534521969 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.008847343326593 @@ 5 2 -108.822459676410915 @@ 5 3 -108.780681521131655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3867 % Double Excitation Contribution : 3.6133 % ||T1||/||T2|| : 5.1648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.676839 | | 7 3 | 1 1 | 73 | | 0.676839 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.055968 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.039693 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.055968 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.039693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9854 % Double Excitation Contribution : 4.0146 % ||T1||/||T2|| : 4.8897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.339930 | | 5 1 | 1 2 | 29 | | 0.220215 | | 6 2 | 1 1 | 57 | | 0.609453 | | 7 3 | 1 1 | 73 | | 0.609453 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047552 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.047552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.195944 Printed all double excitations greater than 0.040073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2360 % Double Excitation Contribution : 5.7640 % ||T1||/||T2|| : 4.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.920547 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.049506 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.063979 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.086128 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.086128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.194150 Printed all double excitations greater than 0.048017 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2744793460 7.4689629412 2 0.3199924542 8.7074376159 3 0.5791490531 15.7594473988 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.110855436075141 @@ 5 2 -109.065342327842870 @@ 5 3 -108.806185728953693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4103 % Double Excitation Contribution (+/-): 0.1559 % / 0.4338 % ||T1||/||T2|| : 12.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.673505 | | 7 3 | 1 1 | 73 | | 0.673505 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003605 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003491 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003605 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003491 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009235 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005147 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006511 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004426 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003548 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004282 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003327 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003159 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005391 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003215 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003327 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003159 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005391 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003215 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006511 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009237 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004265 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004426 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006039 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005367 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003625 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003211 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005577 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009235 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005147 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003548 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004282 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003142 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003213 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003142 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003213 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003579 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003776 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004138 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003141 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007260 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003362 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004098 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007260 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004098 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008961 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004860 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004234 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008961 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004860 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004234 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003141 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004811 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003877 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003981 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003442 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003879 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007500 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003743 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004414 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | -0.003116 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003488 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010372 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004163 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009464 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003116 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006452 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009464 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003116 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006452 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006277 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003668 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004032 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003579 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003776 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004138 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008961 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004860 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003141 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004098 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003442 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003879 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007260 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003362 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004098 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004234 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003141 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008961 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004860 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004234 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004811 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003877 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003981 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007260 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009464 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003116 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006452 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004414 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003116 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006277 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003668 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003488 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010372 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004163 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009464 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003116 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006452 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007500 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003743 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004032 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003327 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003327 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009237 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004265 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005577 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006039 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005367 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003625 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.199409 Printed all double excitations greater than 0.003072 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3603 % Double Excitation Contribution (+/-): 0.1029 % / 0.5368 % ||T1||/||T2|| : 12.4629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.679023 | | 7 3 | 1 1 | 73 | | -0.679023 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003734 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003442 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003734 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003442 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009171 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004903 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004179 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012160 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006045 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007311 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004387 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008485 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003583 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006967 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003981 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004761 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004022 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003559 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003913 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005112 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003252 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003275 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003252 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005112 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003275 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.004226 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004179 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003466 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012160 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004259 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006045 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008485 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003583 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006967 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004761 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004022 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003559 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003913 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007311 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009171 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004903 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004387 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003981 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003713 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003727 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004250 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007167 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003421 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004084 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009165 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005139 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004263 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004159 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003451 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004695 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004060 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004160 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003979 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003877 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007952 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003847 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004449 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005228 | | 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003346 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003856 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.010734 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004203 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009330 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006394 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003243 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004016 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003713 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003727 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004250 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004159 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003451 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003979 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003877 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007167 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003421 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004084 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009165 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005139 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004263 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004695 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004060 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004160 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003243 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004449 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005228 | | 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003346 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003856 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010734 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004203 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009330 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006394 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.007952 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003847 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004016 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004240 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004931 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003546 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004309 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004780 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005591 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003873 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005667 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004073 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004240 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004931 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003546 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004309 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004226 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004780 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003466 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004259 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005591 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003873 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005667 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4203 % Double Excitation Contribution (+/-): 0.3163 % / 1.2634 % ||T1||/||T2|| : 7.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.208758 | | 5 1 | 1 2 | 29 | | 0.945513 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.040195 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.040195 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.025302 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.025302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025138 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3412478476 9.2858262928 2 0.6599729395 17.9587772243 3 0.7574332404 20.6108069188 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.044086934423277 @@ 6 2 -108.725361842579261 @@ 6 3 -108.627901541623942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1772 % Double Excitation Contribution : 5.8228 % ||T1||/||T2|| : 4.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.945238 | | 6 1 | 2 2 | 18 | | -0.202735 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.134874 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.084454 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.048649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194090 Printed all double excitations greater than 0.048261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5252 % Double Excitation Contribution : 4.4748 % ||T1||/||T2|| : 4.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.966807 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.050757 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.045387 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058064 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044514 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.043298 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4336 % Double Excitation Contribution : 7.5664 % ||T1||/||T2|| : 3.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.839144 | | 6 1 | 2 2 | 18 | | 0.447776 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.060348 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.082559 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.096675 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.070192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192285 Printed all double excitations greater than 0.055014 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2930587275 7.9745336302 2 0.6494026871 17.6711460258 3 0.7417673908 20.1845174647 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.092276054552144 @@ 6 2 -108.735932094951067 @@ 6 3 -108.643567391285998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7223 % Double Excitation Contribution (+/-): 0.2432 % / 1.0346 % ||T1||/||T2|| : 8.7899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.962638 | | 6 1 | 2 2 | 18 | | -0.231896 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029454 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048238 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7047 % Double Excitation Contribution (+/-): 0.2698 % / 1.0256 % ||T1||/||T2|| : 8.7293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.969297 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.024122 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5347 % Double Excitation Contribution (+/-): 0.2161 % / 2.2492 % ||T1||/||T2|| : 6.2900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.794149 | | 6 1 | 2 2 | 18 | | 0.546634 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033606 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.036225 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.035899 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.042440 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.059520 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.041237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197519 Printed all double excitations greater than 0.031402 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3412478476 9.2858262928 2 0.6599729395 17.9587772243 3 0.7574332404 20.6108069188 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.044086934423277 @@ 7 2 -108.725361842579261 @@ 7 3 -108.627901541624013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1772 % Double Excitation Contribution : 5.8228 % ||T1||/||T2|| : 4.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.945238 | | 7 1 | 2 2 | 18 | | -0.202735 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.084454 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.134874 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194090 Printed all double excitations greater than 0.048261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5252 % Double Excitation Contribution : 4.4748 % ||T1||/||T2|| : 4.6203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.966807 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.050757 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044514 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.043298 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.045387 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051493 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4336 % Double Excitation Contribution : 7.5664 % ||T1||/||T2|| : 3.4952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.839144 | | 7 1 | 2 2 | 18 | | 0.447776 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.060348 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.096675 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.082559 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.070192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.192285 Printed all double excitations greater than 0.055014 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2930587275 7.9745336302 2 0.6494026871 17.6711460258 3 0.7417673908 20.1845174647 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.092276054552158 @@ 7 2 -108.735932094951082 @@ 7 3 -108.643567391286069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7223 % Double Excitation Contribution (+/-): 0.2432 % / 1.0346 % ||T1||/||T2|| : 8.7899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.962638 | | 7 1 | 2 2 | 18 | | -0.231896 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026450 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048238 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7047 % Double Excitation Contribution (+/-): 0.2698 % / 1.0256 % ||T1||/||T2|| : 8.7293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.969297 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.024122 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5347 % Double Excitation Contribution (+/-): 0.2161 % / 2.2492 % ||T1||/||T2|| : 6.2900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.794149 | | 7 1 | 2 2 | 18 | | 0.546634 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033606 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.042440 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.036225 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.035899 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.041237 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.059520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.197519 Printed all double excitations greater than 0.031402 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3598820789 9.7928895185 2 0.3764876861 10.2447510765 3 0.8268136264 22.4987432572 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.025452703185650 @@ 8 2 -109.008847095969273 @@ 8 3 -108.558521155688311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4336 % Double Excitation Contribution : 2.5664 % ||T1||/||T2|| : 6.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.677465 | | 7 2 | 1 1 | 17 | | 0.677465 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007380 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007380 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006587 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006587 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.009832 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007137 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.008898 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.017356 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012748 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.011569 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.010930 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007805 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008288 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007235 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008183 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.010102 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019396 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012419 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.010930 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010201 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011470 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008224 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011220 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008252 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.017356 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012748 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.011569 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.010930 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007805 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011470 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008224 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008288 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007235 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008183 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011221 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008252 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.009832 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007137 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.008898 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.010102 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019396 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012419 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.010930 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010201 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007633 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007222 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008445 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018135 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010125 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008184 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.014621 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008184 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008318 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018135 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010125 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008318 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.008885 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008273 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008476 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.014621 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010475 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006681 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010475 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006681 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.019328 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.019328 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013002 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013002 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008663 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007633 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007222 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008445 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.014621 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008184 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.014621 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008184 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018135 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010125 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008318 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018135 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010125 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008318 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.008885 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008273 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008476 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.019328 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010475 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006681 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010475 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006681 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.019328 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013002 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013002 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008663 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009832 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007137 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.010930 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010011 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010517 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008652 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013117 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008721 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007083 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.007367 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.008898 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.010930 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.007616 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008957 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011470 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.010253 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006686 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008027 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008224 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017165 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010184 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009832 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007137 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.010930 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.007616 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017165 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008721 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010184 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008652 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.007367 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.008898 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.010930 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010011 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008957 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011470 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.010253 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006686 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008027 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008224 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010517 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013117 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.006408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3867 % Double Excitation Contribution : 3.6133 % ||T1||/||T2|| : 5.1649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.676835 | | 7 2 | 1 1 | 17 | | 0.676835 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.055961 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.039698 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.055961 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.039698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.196353 Printed all double excitations greater than 0.038017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4339 % Double Excitation Contribution : 6.5661 % ||T1||/||T2|| : 3.7722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.663480 | | 7 2 | 2 1 | 18 | | 0.663266 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.058824 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.058810 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.065437 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.054911 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.054926 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.065452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.193322 Printed all double excitations greater than 0.051249 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3199923430 8.7074345889 2 0.3537873141 9.6270425324 3 0.8195160055 22.3001648905 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.065342439082428 @@ 8 2 -109.031547467962938 @@ 8 3 -108.565818776606619 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3603 % Double Excitation Contribution (+/-): 0.1029 % / 0.5368 % ||T1||/||T2|| : 12.4631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.679019 | | 7 2 | 1 1 | 17 | | 0.679019 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003734 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003734 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003443 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003443 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004986 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006064 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004545 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003249 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005224 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004218 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008363 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007460 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006404 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004354 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004986 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006064 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004545 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003249 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005224 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004218 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.004230 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008363 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003465 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007460 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004259 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006404 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004354 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003712 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003727 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004249 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009166 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005140 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004084 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.003983 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003873 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003421 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004263 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004159 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003451 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004694 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004059 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004161 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007165 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007950 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003846 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004449 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005228 | | 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003346 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003243 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.003856 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.010734 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004204 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003873 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009330 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006393 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004016 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003712 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003727 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004249 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003421 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007165 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004084 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004159 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003451 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009166 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005140 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004263 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004694 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004059 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004161 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.003983 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003873 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009330 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004449 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005228 | | 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003346 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.003856 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.010734 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004204 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003243 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003873 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006393 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007950 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003846 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004016 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004240 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004932 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003546 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003515 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004645 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006120 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004088 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003457 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003251 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004309 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005591 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003503 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004385 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005668 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005114 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003275 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003981 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004072 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005585 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006152 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004240 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004932 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003546 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004259 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005591 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003503 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005585 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006152 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004088 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003251 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004309 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003515 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004385 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005668 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005114 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003275 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003981 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004072 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.004230 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003465 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004645 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006120 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9800 % Double Excitation Contribution (+/-): 0.1268 % / 0.8933 % ||T1||/||T2|| : 9.8507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.682349 | | 7 2 | 1 1 | 17 | | -0.682349 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028169 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.198977 Printed all double excitations greater than 0.020199 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1776 % Double Excitation Contribution (+/-): 0.2362 % / 1.5862 % ||T1||/||T2|| : 7.3398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.671848 | | 7 2 | 2 1 | 18 | | 0.671815 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.027727 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.027728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.198169 Printed all double excitations greater than 0.026999 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.3853347820574982 Iter. 1: Coupled cluster CC3 energy : -109.4088776300772281 Iter. 2: Coupled cluster CC3 energy : -109.4066689190194239 Iter. 3: Coupled cluster CC3 energy : -109.4073721587306096 Iter. 4: Coupled cluster CC3 energy : -109.4074275245978214 Iter. 5: Coupled cluster CC3 energy : -109.4074356710479634 Iter. 6: Coupled cluster CC3 energy : -109.4074409486318444 Iter. 7: Coupled cluster CC3 energy : -109.4074433467494600 Iter. 8: Coupled cluster CC3 energy : -109.4074435967160781 Iter. 9: Coupled cluster CC3 energy : -109.4074436860953625 Iter. 10: Coupled cluster CC3 energy : -109.4074437059087188 Iter. 11: Coupled cluster CC3 energy : -109.4074437213593001 Iter. 12: Coupled cluster CC3 energy : -109.4074437224477094 CC3 energy converged to within 0.10D-07 is -109.407443722448 Final 2-norm of the CC vector function: 4.09115282D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9881250998 Total RSTAR energy: -109.3853347821 Total CC3 energy: -109.4074437224 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.676693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5811936153 15.8150827672 2 0.6471390250 17.6095486463 3 0.6648070469 18.0903199786 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.826250107115442 @@ 1 2 -108.760304697456633 @@ 1 3 -108.742636675549875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2383 % Double Excitation Contribution : 8.7617 % ||T1||/||T2|| : 3.2270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.936584 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067203 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.063172 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.063172 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107710 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191037 Printed all double excitations greater than 0.059200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5641 % Double Excitation Contribution : 67.4359 % ||T1||/||T2|| : 0.6949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.320431 | | 2 2 | 1 1 | 55 | | -0.285224 | | 3 3 | 1 1 | 70 | | -0.285224 | | 5 5 | 1 1 | 85 | | 0.215874 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.277134 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.169074 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.277134 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.169074 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.576996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9250 Printed all single excitations greater than 0.114130 Printed all double excitations greater than 0.164239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7301 % Double Excitation Contribution : 7.2699 % ||T1||/||T2|| : 3.5715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.677106 | | 3 3 | 1 1 | 70 | | -0.677106 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.080714 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.087664 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.080714 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.087664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192593 Printed all double excitations greater than 0.053926 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= 0.664807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581224 15.815896 2 0.647388 17.616337 3 0.664879 18.092273 Converged root to diff. -0.000072 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.742564919218367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2526 % Double Excitation Contribution : 8.7474 % ||T1||/||T2|| : 3.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.936665 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067134 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.063126 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.063126 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107635 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.191052 Printed all double excitations greater than 0.059152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.9111 % Double Excitation Contribution : 67.0889 % ||T1||/||T2|| : 0.7004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.322639 | | 2 2 | 1 1 | 55 | | -0.286660 | | 3 3 | 1 1 | 70 | | -0.286660 | | 5 5 | 1 1 | 85 | | 0.217118 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.276325 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.168777 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.276325 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.168777 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.575178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.114736 Printed all double excitations greater than 0.163816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7352 % Double Excitation Contribution : 7.2648 % ||T1||/||T2|| : 3.5728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.677124 | | 3 3 | 1 1 | 70 | | -0.677124 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.080691 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.087646 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.080691 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.087646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.192598 Printed all double excitations greater than 0.053907 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= 0.647388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581260 15.816896 2 0.647741 17.625937 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= 0.647741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581260 15.816892 2 0.647735 17.625779 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.759708232114207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2778 % Double Excitation Contribution : 8.7222 % ||T1||/||T2|| : 3.2350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.936816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066997 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.063028 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.063028 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107487 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.191079 Printed all double excitations greater than 0.059067 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.4166 % Double Excitation Contribution : 66.5834 % ||T1||/||T2|| : 0.7084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.325901 | | 2 2 | 1 1 | 55 | | -0.288687 | | 3 3 | 1 1 | 70 | | -0.288687 | | 5 5 | 1 1 | 85 | | 0.218935 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.275184 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.168351 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.275184 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.168351 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.572519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.115614 Printed all double excitations greater than 0.163197 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581414 15.821079 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581414 15.821077 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.826029809518218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3696 % Double Excitation Contribution : 8.6304 % ||T1||/||T2|| : 3.2538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.937364 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.066571 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.062705 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.062705 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.107005 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.107005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.191175 Printed all double excitations greater than 0.058755 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.667324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5433762158 14.7860189797 2 0.6499147753 17.6850806535 3 0.6612570090 17.9937185328 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.864067506610041 @@ 1 2 -108.757528947183047 @@ 1 3 -108.746186713472397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9926 % Double Excitation Contribution (+/-): 0.4753 % / 1.5321 % ||T1||/||T2|| : 6.9869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.955186 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050782 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4223 % Double Excitation Contribution (+/-): 0.5757 % / 1.0020 % ||T1||/||T2|| : 7.8984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.251941 | | 2 2 | 1 1 | 55 | | -0.644790 | | 3 3 | 1 1 | 70 | | -0.644790 | | 5 5 | 1 1 | 85 | | -0.210908 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032103 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.032004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9182 % Double Excitation Contribution (+/-): 0.3348 % / 1.7471 % ||T1||/||T2|| : 6.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.809049 | | 2 2 | 1 1 | 55 | | 0.240728 | | 3 3 | 1 1 | 70 | | 0.240728 | | 5 5 | 1 1 | 85 | | -0.437294 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.036915 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.036915 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.034655 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.034655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028857 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= 0.661257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543369 14.785824 2 0.649933 17.685577 3 0.661258 17.993749 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.746185593920487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9926 % Double Excitation Contribution (+/-): 0.4753 % / 1.5322 % ||T1||/||T2|| : 6.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.955198 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050783 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197982 Printed all double excitations greater than 0.028337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4222 % Double Excitation Contribution (+/-): 0.5756 % / 1.0022 % ||T1||/||T2|| : 7.8981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.252462 | | 2 2 | 1 1 | 55 | | -0.644643 | | 3 3 | 1 1 | 70 | | -0.644643 | | 5 5 | 1 1 | 85 | | -0.211195 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032095 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.031994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198416 Printed all double excitations greater than 0.025122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9184 % Double Excitation Contribution (+/-): 0.3348 % / 1.7468 % ||T1||/||T2|| : 6.8586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.808854 | | 2 2 | 1 1 | 55 | | 0.241196 | | 3 3 | 1 1 | 70 | | 0.241196 | | 5 5 | 1 1 | 85 | | -0.437143 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.036905 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.036905 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | 0.034654 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | 0.034654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.028855 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= 0.649933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543407 14.786860 2 0.650003 17.687483 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.757440653629402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9954 % Double Excitation Contribution (+/-): 0.4745 % / 1.5301 % ||T1||/||T2|| : 6.9918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.955222 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050741 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.197985 Printed all double excitations greater than 0.028317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4243 % Double Excitation Contribution (+/-): 0.5748 % / 1.0009 % ||T1||/||T2|| : 7.9035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | -0.252465 | | 2 2 | 1 1 | 55 | | -0.644631 | | 3 3 | 1 1 | 70 | | -0.644631 | | 5 5 | 1 1 | 85 | | -0.211239 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032061 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.031974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025105 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543613 14.792466 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543613 14.792472 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.863830369132884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0157 % Double Excitation Contribution (+/-): 0.4695 % / 1.5148 % ||T1||/||T2|| : 7.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.955424 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.050412 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.050412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.198006 Printed all double excitations greater than 0.028173 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.639405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4889463231 13.3049062555 2 0.6059872473 16.4897518139 3 0.6330680644 17.2266583314 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.918497399363474 @@ 2 2 -108.801456475101261 @@ 2 3 -108.774375658048896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3766 % Double Excitation Contribution : 23.6234 % ||T1||/||T2|| : 1.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.849837 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.177285 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.334901 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.166636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.174787 Printed all double excitations greater than 0.097208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9228 % Double Excitation Contribution : 5.0772 % ||T1||/||T2|| : 4.3239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.959915 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.076749 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056369 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.045856 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4446 % Double Excitation Contribution : 8.5554 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.941101 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081195 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.071553 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.101457 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.099066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058499 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= 0.633068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488982 13.305868 2 0.606023 16.490716 3 0.633084 17.227096 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.774359589321747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3997 % Double Excitation Contribution : 23.6003 % ||T1||/||T2|| : 1.7992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.849972 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.177166 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.334715 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.166548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.174814 Printed all double excitations greater than 0.097160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9228 % Double Excitation Contribution : 5.0772 % ||T1||/||T2|| : 4.3239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.959895 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.076747 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056367 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.045860 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4507 % Double Excitation Contribution : 8.5493 % ||T1||/||T2|| : 3.2706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.941121 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081156 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.071484 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.101417 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.099026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191260 Printed all double excitations greater than 0.058478 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= 0.606023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489136 13.310080 2 0.606202 16.495593 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= 0.606202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489136 13.310054 2 0.606201 16.495566 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.801242791511712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5183 % Double Excitation Contribution : 23.4817 % ||T1||/||T2|| : 1.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.850657 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.176642 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.333718 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.165949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.174950 Printed all double excitations greater than 0.096916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9362 % Double Excitation Contribution : 5.0638 % ||T1||/||T2|| : 4.3299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.959958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.076598 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056230 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | 0.045772 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045006 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489766 13.327221 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489763 13.327137 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.917680417882224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9928 % Double Excitation Contribution : 23.0072 % ||T1||/||T2|| : 1.8293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.853388 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.174654 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.329763 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.163438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.175491 Printed all double excitations greater than 0.095932 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.633137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4125331905 11.2255991454 2 0.5878905578 15.9973158423 3 0.6193233903 16.8526467236 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.994910531973574 @@ 2 2 -108.819553164627067 @@ 2 3 -108.788120332151692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 0.3158 % / 2.6931 % ||T1||/||T2|| : 5.6776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.950963 | | 6 5 | 2 1 | 67 | | -0.232193 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037855 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.097099 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.045379 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5608 % Double Excitation Contribution (+/-): 0.3439 % / 1.0953 % ||T1||/||T2|| : 8.2753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.934201 | | 2 1 | 1 2 | 16 | | -0.267754 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027490 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9333 % Double Excitation Contribution (+/-): 2.3797 % / 12.6869 % ||T1||/||T2|| : 2.3743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.257131 | | 2 1 | 1 2 | 16 | | 0.875436 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.132305 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.223168 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.193966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.184319 Printed all double excitations greater than 0.077632 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= 0.619323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412563 11.226414 2 0.587969 15.999450 3 0.619498 16.857409 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= 0.619498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412563 11.226422 2 0.587968 15.999433 3 0.619498 16.857399 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.787945697251942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9969 % Double Excitation Contribution (+/-): 0.3152 % / 2.6878 % ||T1||/||T2|| : 5.6832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.950996 | | 6 5 | 2 1 | 67 | | -0.232181 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037796 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.096972 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.045333 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5625 % Double Excitation Contribution (+/-): 0.3436 % / 1.0940 % ||T1||/||T2|| : 8.2803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.934055 | | 2 1 | 1 2 | 16 | | -0.268300 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027461 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2723 % Double Excitation Contribution (+/-): 2.3140 % / 12.4138 % ||T1||/||T2|| : 2.4062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.257873 | | 2 1 | 1 2 | 16 | | 0.877137 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.130113 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.220359 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.191263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.184686 Printed all double excitations greater than 0.076753 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= 0.587968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412637 11.228421 2 0.588145 16.004239 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= 0.588145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412637 11.228429 2 0.588144 16.004222 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.819299356904651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0113 % Double Excitation Contribution (+/-): 0.3143 % / 2.6744 % ||T1||/||T2|| : 5.6973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.951079 | | 6 5 | 2 1 | 67 | | -0.232144 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037706 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.096625 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.045215 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.054419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5675 % Double Excitation Contribution (+/-): 0.3427 % / 1.0898 % ||T1||/||T2|| : 8.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.933797 | | 2 1 | 1 2 | 16 | | -0.269295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027398 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023938 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413027 11.239047 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413028 11.239061 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.994415821915382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0828 % Double Excitation Contribution (+/-): 0.3099 % / 2.6073 % ||T1||/||T2|| : 5.7688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.951498 | | 6 5 | 2 1 | 67 | | -0.231944 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.037296 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.094898 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.044712 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.053221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034160 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.639405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4889463231 13.3049062555 2 0.6059872473 16.4897518139 3 0.6330680644 17.2266583314 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.918497399363460 @@ 3 2 -108.801456475101276 @@ 3 3 -108.774375658048555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3766 % Double Excitation Contribution : 23.6234 % ||T1||/||T2|| : 1.7981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.849837 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.334901 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.177285 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.166636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.174787 Printed all double excitations greater than 0.097208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9228 % Double Excitation Contribution : 5.0772 % ||T1||/||T2|| : 4.3239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.959915 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056369 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.076749 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.045856 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4446 % Double Excitation Contribution : 8.5554 % ||T1||/||T2|| : 3.2693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.941101 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081195 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.071553 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.099066 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.101457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191253 Printed all double excitations greater than 0.058499 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= 0.633068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.488982 13.305868 2 0.606023 16.490716 3 0.633084 17.227096 Converged root to diff. -0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.774359589321406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3997 % Double Excitation Contribution : 23.6003 % ||T1||/||T2|| : 1.7992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.849972 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.334715 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.177166 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.166548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9453 Printed all single excitations greater than 0.174814 Printed all double excitations greater than 0.097160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9228 % Double Excitation Contribution : 5.0772 % ||T1||/||T2|| : 4.3239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.959895 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056367 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.076747 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.045860 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194857 Printed all double excitations greater than 0.045065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4507 % Double Excitation Contribution : 8.5493 % ||T1||/||T2|| : 3.2706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.941121 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.081156 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.071484 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.099026 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.101417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.191260 Printed all double excitations greater than 0.058478 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= 0.606023 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489136 13.310080 2 0.606202 16.495593 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= 0.606202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489136 13.310054 2 0.606201 16.495566 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.801242791511697 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.5183 % Double Excitation Contribution : 23.4817 % ||T1||/||T2|| : 1.8052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.850657 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.333718 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.176642 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.165949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.174950 Printed all double excitations greater than 0.096916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9362 % Double Excitation Contribution : 5.0638 % ||T1||/||T2|| : 4.3299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.959958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056230 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.076598 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | 0.045772 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194870 Printed all double excitations greater than 0.045006 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489766 13.327221 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.489766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.489763 13.327137 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.917680417882224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.9928 % Double Excitation Contribution : 23.0072 % ||T1||/||T2|| : 1.8293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.853388 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.329763 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.174654 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.163438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.175491 Printed all double excitations greater than 0.095932 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.633137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4125331905 11.2255991454 2 0.5878905578 15.9973158423 3 0.6193233903 16.8526467236 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.994910531973574 @@ 3 2 -108.819553164627038 @@ 3 3 -108.788120332151507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9911 % Double Excitation Contribution (+/-): 0.3158 % / 2.6931 % ||T1||/||T2|| : 5.6776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.950963 | | 7 5 | 2 1 | 67 | | -0.232193 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.045379 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.097099 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037855 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196968 Printed all double excitations greater than 0.034692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5608 % Double Excitation Contribution (+/-): 0.3439 % / 1.0953 % ||T1||/||T2|| : 8.2753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.934201 | | 3 1 | 1 2 | 16 | | -0.267754 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027490 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.023994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9333 % Double Excitation Contribution (+/-): 2.3797 % / 12.6869 % ||T1||/||T2|| : 2.3743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.257131 | | 3 1 | 1 2 | 16 | | 0.875436 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.223168 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.132305 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.193966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.184319 Printed all double excitations greater than 0.077632 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= 0.619323 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412563 11.226414 2 0.587969 15.999450 3 0.619498 16.857409 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= 0.619498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412563 11.226422 2 0.587968 15.999433 3 0.619498 16.857399 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.787945697251743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9969 % Double Excitation Contribution (+/-): 0.3152 % / 2.6878 % ||T1||/||T2|| : 5.6832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.950996 | | 7 5 | 2 1 | 67 | | -0.232181 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.045333 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.096972 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037796 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196974 Printed all double excitations greater than 0.034659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5625 % Double Excitation Contribution (+/-): 0.3436 % / 1.0940 % ||T1||/||T2|| : 8.2803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.934055 | | 3 1 | 1 2 | 16 | | -0.268300 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027461 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2723 % Double Excitation Contribution (+/-): 2.3140 % / 12.4138 % ||T1||/||T2|| : 2.4062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.257873 | | 3 1 | 1 2 | 16 | | 0.877137 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.220359 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.130113 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.191263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.184686 Printed all double excitations greater than 0.076753 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= 0.587968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412637 11.228421 2 0.588145 16.004239 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= 0.588145 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412637 11.228429 2 0.588144 16.004222 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.819299356904637 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0113 % Double Excitation Contribution (+/-): 0.3143 % / 2.6744 % ||T1||/||T2|| : 5.6973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.951079 | | 7 5 | 2 1 | 67 | | -0.232144 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.045215 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.096625 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037706 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.054419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196989 Printed all double excitations greater than 0.034576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5675 % Double Excitation Contribution (+/-): 0.3427 % / 1.0898 % ||T1||/||T2|| : 8.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.933797 | | 3 1 | 1 2 | 16 | | -0.269295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027398 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.029294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023938 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413027 11.239047 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.413027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.413028 11.239061 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.994415821915382 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0828 % Double Excitation Contribution (+/-): 0.3099 % / 2.6073 % ||T1||/||T2|| : 5.7688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.951498 | | 7 5 | 2 1 | 67 | | -0.231944 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.044712 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.094898 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.037296 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.053221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197061 Printed all double excitations greater than 0.034160 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.808784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6639520832 18.0670552330 2 0.6702907420 18.2395389139 3 0.6891685755 18.7532308929 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.743491639247878 @@ 4 2 -108.737152980411466 @@ 4 3 -108.718275146963890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4399 % Double Excitation Contribution : 9.5601 % ||T1||/||T2|| : 3.0757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.668676 | | 3 2 | 1 1 | 17 | | 0.668676 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.079406 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.090454 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.072355 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.072355 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.090454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.190200 Printed all double excitations greater than 0.061839 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5159 % Double Excitation Contribution : 7.4841 % ||T1||/||T2|| : 3.5159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.676634 | | 3 2 | 1 1 | 17 | | -0.676634 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.067596 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.067596 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.067596 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.067596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.192370 Printed all double excitations greater than 0.054714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4780 % Double Excitation Contribution : 98.5220 % ||T1||/||T2|| : 0.1225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.055961 | | 3 2 | 1 1 | 17 | | 0.055961 | | 4 1 | 1 2 | 9 | | -0.085807 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.301090 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.884257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.024314 Printed all double excitations greater than 0.198517 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= 0.689169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.664730 18.088218 2 0.671082 18.261063 3 0.693773 18.878535 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= 0.693773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.664704 18.087528 2 0.671056 18.260355 3 0.693603 18.873905 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= 0.693603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.664705 18.087553 2 0.671057 18.260381 3 0.693610 18.874075 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.713834192043521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7651 % Double Excitation Contribution : 9.2349 % ||T1||/||T2|| : 3.1350 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.669892 | | 3 2 | 1 1 | 17 | | 0.669892 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.068562 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.089508 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.070522 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.070522 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.089508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.190541 Printed all double excitations greater than 0.060778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6542 % Double Excitation Contribution : 7.3458 % ||T1||/||T2|| : 3.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.677139 | | 3 2 | 1 1 | 17 | | -0.677139 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.066258 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.066258 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.066258 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.066258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054206 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3903 % Double Excitation Contribution : 98.6097 % ||T1||/||T2|| : 0.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.049964 | | 3 2 | 1 1 | 17 | | 0.049964 | | 4 1 | 1 2 | 9 | | -0.087928 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.306093 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.883058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.023582 Printed all double excitations greater than 0.198605 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= 0.671057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.664841 18.091256 2 0.671195 18.264145 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= 0.671195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.664841 18.091236 2 0.671194 18.264124 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.736249479133264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8122 % Double Excitation Contribution : 9.1878 % ||T1||/||T2|| : 3.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.670067 | | 3 2 | 1 1 | 17 | | 0.670067 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.066872 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.089365 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.070234 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.070234 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.089365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6721 % Double Excitation Contribution : 7.3279 % ||T1||/||T2|| : 3.5562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.677203 | | 3 2 | 1 1 | 17 | | -0.677203 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.066097 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.066097 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.066097 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.066097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192533 Printed all double excitations greater than 0.054140 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.664841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.664875 18.092176 Converged root to diff. -0.000035 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.742568476182797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8122 % Double Excitation Contribution : 9.1878 % ||T1||/||T2|| : 3.1439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.670067 | | 3 2 | 1 1 | 17 | | 0.670067 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.066872 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.089365 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.070234 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.070234 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.089365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.190591 Printed all double excitations greater than 0.060623 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.748259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6502818282 17.6950686728 2 0.6642703326 18.0757152397 3 0.6656202615 18.1124486739 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.757161894214903 @@ 4 2 -108.743173389845410 @@ 4 3 -108.741823460937354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.4643 % Double Excitation Contribution (+/-): 0.2140 % / 40.3217 % ||T1||/||T2|| : 1.2112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.541235 | | 3 2 | 1 1 | 17 | | 0.541235 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.314648 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.260720 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.260720 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.314648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.154226 Printed all double excitations greater than 0.127335 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.2976 % Double Excitation Contribution (+/-): 0.5928 % / 75.1096 % ||T1||/||T2|| : 0.5665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.346623 | | 3 2 | 1 1 | 17 | | -0.346623 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.238219 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.743029 | | 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | -0.177696 | | 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | -0.177696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.098585 Printed all double excitations greater than 0.174014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9151 % Double Excitation Contribution (+/-): 0.2621 % / 11.8228 % ||T1||/||T2|| : 2.6972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.659223 | | 3 2 | 1 1 | 17 | | 0.659223 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.131107 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.171849 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.171849 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.131107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.187526 Printed all double excitations greater than 0.069527 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= 0.665620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651904 17.739200 2 0.666645 18.140335 3 0.667267 18.157271 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= 0.667267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651874 17.738396 2 0.666627 18.139833 3 0.667235 18.156385 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.740208832425893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5352 % Double Excitation Contribution (+/-): 0.2220 % / 35.2429 % ||T1||/||T2|| : 1.3490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.563933 | | 3 2 | 1 1 | 17 | | 0.563933 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.295031 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.240897 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.240897 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.295031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.160668 Printed all double excitations greater than 0.119105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8093 % Double Excitation Contribution (+/-): 0.2558 % / 13.9349 % ||T1||/||T2|| : 2.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.651296 | | 3 2 | 1 1 | 17 | | 0.651296 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.146616 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.185518 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.185518 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.146616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.185267 Printed all double excitations greater than 0.075341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.1526 % Double Excitation Contribution (+/-): 0.4627 % / 46.3847 % ||T1||/||T2|| : 1.0652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.512736 | | 3 2 | 1 1 | 17 | | -0.512736 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.183216 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.568683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9396 Printed all single excitations greater than 0.145812 Printed all double excitations greater than 0.136890 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= 0.666627 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.651886 17.738709 2 0.666634 18.140028 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.740809934993635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5777 % Double Excitation Contribution (+/-): 0.2221 % / 35.2002 % ||T1||/||T2|| : 1.3502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.564120 | | 3 2 | 1 1 | 17 | | 0.564120 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.294863 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.240724 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.240724 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.294863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.160721 Printed all double excitations greater than 0.119033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7890 % Double Excitation Contribution (+/-): 0.2558 % / 13.9552 % ||T1||/||T2|| : 2.4570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.651220 | | 3 2 | 1 1 | 17 | | 0.651220 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.146756 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.185646 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.185646 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.146756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.185245 Printed all double excitations greater than 0.075395 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.651886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.652158 17.746127 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.652158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.652155 17.746047 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.755288462339806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4642 % Double Excitation Contribution (+/-): 0.2234 % / 34.3124 % ||T1||/||T2|| : 1.3768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.567994 | | 3 2 | 1 1 | 17 | | 0.567994 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.291248 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.237154 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.237154 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.291248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.161820 Printed all double excitations greater than 0.117534 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.604653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3696814999 10.0595453304 2 0.5381417422 14.6435817055 3 0.5973018732 16.2534107605 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.037762222500007 @@ 5 2 -108.869301980280923 @@ 5 3 -108.810141849265165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8743 % Double Excitation Contribution : 4.1257 % ||T1||/||T2|| : 4.8206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.676405 | | 7 3 | 1 1 | 73 | | 0.676405 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068488 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043916 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068488 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5182 % Double Excitation Contribution : 4.4818 % ||T1||/||T2|| : 4.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.281932 | | 6 2 | 1 1 | 57 | | 0.634576 | | 7 3 | 1 1 | 73 | | 0.634576 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057948 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044430 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057948 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4353 % Double Excitation Contribution : 7.5647 % ||T1||/||T2|| : 3.4956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.933738 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057791 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.079871 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.055165 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.100781 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.100781 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.055403 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.055403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.192287 Printed all double excitations greater than 0.055008 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= 0.597302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369728 10.060823 2 0.538244 14.646371 3 0.597322 16.253965 Converged root to diff. -0.000020 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.810121471818533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8743 % Double Excitation Contribution : 4.1257 % ||T1||/||T2|| : 4.8206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.676405 | | 7 3 | 1 1 | 73 | | 0.676405 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068488 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043916 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068488 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5193 % Double Excitation Contribution : 4.4807 % ||T1||/||T2|| : 4.6171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.282021 | | 6 2 | 1 1 | 57 | | 0.634527 | | 7 3 | 1 1 | 73 | | 0.634527 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057933 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044418 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057933 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.195468 Printed all double excitations greater than 0.042336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4406 % Double Excitation Contribution : 7.5594 % ||T1||/||T2|| : 3.4969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.933723 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | -0.057767 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | 0.079823 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.055137 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.100741 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.100741 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.055388 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.055388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.192292 Printed all double excitations greater than 0.054989 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= 0.538244 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370117 10.071399 2 0.539037 14.667955 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= 0.539037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370112 10.071268 2 0.539028 14.667694 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.868415886108352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8882 % Double Excitation Contribution : 4.1118 % ||T1||/||T2|| : 4.8291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.676429 | | 7 3 | 1 1 | 73 | | 0.676429 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.068113 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043831 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.068113 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195845 Printed all double excitations greater than 0.040555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5254 % Double Excitation Contribution : 4.4746 % ||T1||/||T2|| : 4.6204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.283729 | | 6 2 | 1 1 | 57 | | 0.633921 | | 7 3 | 1 1 | 73 | | 0.633921 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.057655 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044315 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.057655 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.195474 Printed all double excitations greater than 0.042307 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.370112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371125 10.098812 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.371125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.371119 10.098664 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.036324623873611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9203 % Double Excitation Contribution : 4.0797 % ||T1||/||T2|| : 4.8489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.676486 | | 7 3 | 1 1 | 73 | | 0.676486 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067256 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.043633 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067256 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.043633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040397 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.579149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2746944678 7.4748167027 2 0.3177001525 8.6450609128 3 0.5732138057 15.5979411018 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.132749254682452 @@ 5 2 -109.089743569963503 @@ 5 3 -108.834229916731331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.1668 % / 0.5001 % ||T1||/||T2|| : 12.2041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.675056 | | 7 3 | 1 1 | 73 | | 0.675056 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003824 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003533 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003824 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003533 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011110 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005933 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008347 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005284 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004127 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004592 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003510 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003612 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006101 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003487 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003409 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003510 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003487 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003612 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006101 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003409 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008347 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009271 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003625 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005284 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006449 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005626 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003816 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003394 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003273 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005366 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011110 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005933 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004127 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004592 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003688 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004004 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004247 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003327 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008003 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003563 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004155 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008003 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004155 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009668 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005034 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004375 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009668 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005034 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004375 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003327 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005392 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004301 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004149 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003982 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004538 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008578 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004196 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004593 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004246 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011488 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004578 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010155 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003309 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006643 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010155 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003309 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006643 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006629 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003754 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004247 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003688 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004004 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004247 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009668 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005034 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003327 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004155 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003982 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004538 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008003 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003563 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004155 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004375 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003327 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009668 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005034 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004375 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005392 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004301 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004149 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008003 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010155 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003309 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006643 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004593 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006629 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003754 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004246 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011488 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004578 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010155 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003309 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006643 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008578 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004196 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004247 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003510 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003510 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009271 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003625 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005366 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006449 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005626 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003816 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003394 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2919 % Double Excitation Contribution (+/-): 0.1190 % / 0.5892 % ||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 2 | 1 1 | 57 | | 0.680341 | | 7 3 | 1 1 | 73 | | -0.680341 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003908 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003908 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011046 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005703 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012073 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005090 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006974 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005051 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008913 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003510 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.007140 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004283 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004935 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004167 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003793 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004168 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003679 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005748 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004226 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003411 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003429 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004226 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003411 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003679 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005748 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003429 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005908 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003971 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012073 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005170 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005090 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008913 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003510 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.007140 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004935 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004167 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003793 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004168 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006974 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011046 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005703 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005051 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004283 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003805 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003899 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004336 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007853 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003600 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004131 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009811 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005286 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004403 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004379 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003514 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005028 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004434 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004311 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004555 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004441 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008954 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004253 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004607 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005488 | | 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003404 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004623 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011844 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004607 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010014 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006580 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004248 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003805 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003899 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004336 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004379 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003514 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004555 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004441 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007853 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003600 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004131 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009811 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005286 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004403 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005028 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004434 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004311 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004607 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005488 | | 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003404 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004623 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011844 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004607 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010014 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006580 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008954 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004253 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004248 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004576 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005306 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003650 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004791 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005433 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005689 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004212 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006115 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004206 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004576 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005306 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003650 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004791 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005908 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005433 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003971 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005170 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005689 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004212 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006115 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8946 % Double Excitation Contribution (+/-): 0.4152 % / 1.6902 % ||T1||/||T2|| : 6.8188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.212229 | | 5 1 | 1 2 | 29 | | 0.941790 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | -0.029025 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046504 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046504 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.029894 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.029894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.197883 Printed all double excitations greater than 0.029020 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= 0.573214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274709 7.475216 2 0.317724 8.645707 3 0.573225 15.598248 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.834218654700521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3331 % Double Excitation Contribution (+/-): 0.1668 % / 0.5001 % ||T1||/||T2|| : 12.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.675055 | | 7 3 | 1 1 | 73 | | 0.675055 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003824 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003533 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003824 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003533 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011110 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005933 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008347 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005284 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004126 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004592 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003510 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003612 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006101 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003487 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003409 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003510 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003487 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003612 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006101 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003409 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008347 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009271 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003625 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005284 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006449 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005626 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003816 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003394 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003273 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005366 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011110 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005933 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004126 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004592 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003688 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004004 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004247 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003327 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.008003 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003563 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004155 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008003 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004155 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009668 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005034 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004375 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009668 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005034 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004375 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003327 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005392 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004301 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004148 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003982 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004538 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008577 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004195 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004593 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004246 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011488 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004578 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010155 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003309 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006643 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010155 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003309 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006643 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006629 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003754 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004247 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003688 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004004 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004247 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009668 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005034 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003327 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004155 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003982 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004538 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008003 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003563 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004155 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004375 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003327 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009668 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005034 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004375 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005392 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004301 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004148 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008003 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010155 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003309 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006643 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004593 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006629 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003754 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004246 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011488 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004578 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010155 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003309 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006643 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008577 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004195 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004247 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003510 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003510 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009271 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003625 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005366 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006449 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005626 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003816 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003394 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.003267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2919 % Double Excitation Contribution (+/-): 0.1190 % / 0.5892 % ||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 2 | 1 1 | 57 | | 0.680341 | | 7 3 | 1 1 | 73 | | -0.680341 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003908 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003908 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011046 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005703 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012073 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005090 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006974 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005051 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008913 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003510 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.007140 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004283 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004935 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004167 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003793 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004168 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003679 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005748 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004226 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003411 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003429 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004226 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003411 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003679 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005748 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003429 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005908 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003971 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012073 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005170 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005090 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008913 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003510 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.007140 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004935 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004167 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003793 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004168 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006974 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011046 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005703 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005051 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004283 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003805 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003899 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004336 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007853 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003600 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004131 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009811 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005286 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004403 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004379 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003514 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005028 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004434 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004311 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004555 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004441 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008954 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004253 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004607 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005488 | | 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003404 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004623 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011844 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004607 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010014 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006580 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004248 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003805 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003899 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004336 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004379 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003514 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004555 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004441 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007853 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003600 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004131 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009811 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005286 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004403 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005028 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004434 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004311 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004607 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005488 | | 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003404 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004623 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011844 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004607 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010014 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006580 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008954 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004253 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004248 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004576 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005306 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003650 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004791 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005433 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005689 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004212 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006115 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004206 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004576 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005306 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003650 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004791 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005908 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005433 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003971 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005170 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005689 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004212 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006115 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003366 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8956 % Double Excitation Contribution (+/-): 0.4150 % / 1.6893 % ||T1||/||T2|| : 6.8206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 89 | | -0.212179 | | 5 1 | 1 2 | 29 | | 0.941810 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.046486 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.046486 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.029887 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.029887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029013 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= 0.317724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275430 7.494838 2 0.318781 8.674462 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= 0.318781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275428 7.494779 2 0.318777 8.674367 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.088666579802833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3381 % Double Excitation Contribution (+/-): 0.1659 % / 0.4960 % ||T1||/||T2|| : 12.2504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.674933 | | 7 3 | 1 1 | 73 | | 0.674933 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003813 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003533 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003813 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003533 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010997 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005893 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008239 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005242 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004083 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004566 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003501 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003569 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006041 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003411 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003393 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003501 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003411 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003569 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006041 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003393 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008239 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009263 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003651 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005242 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006396 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005600 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003800 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003382 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003258 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005383 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010997 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005893 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004083 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004566 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003684 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003994 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004244 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003321 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007953 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003553 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004154 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007953 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004154 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009630 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005028 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004369 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009630 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005028 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004369 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003321 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005358 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004274 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004137 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003947 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004488 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008494 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004164 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004587 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004187 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011417 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004555 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010118 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003301 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006636 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010118 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003301 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006636 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006606 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003751 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004236 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003684 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003994 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004244 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009630 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005028 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003321 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004154 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003947 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004488 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007953 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003553 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004154 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004369 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003321 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009630 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005028 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004369 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005358 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004274 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004137 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007953 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010118 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003301 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006636 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004587 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006606 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003751 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004187 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011417 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004555 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010118 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003301 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006636 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008494 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004164 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004236 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003501 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003501 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009263 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003651 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005383 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006396 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005600 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003800 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003382 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2963 % Double Excitation Contribution (+/-): 0.1179 % / 0.5858 % ||T1||/||T2|| : 11.8790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.680254 | | 7 3 | 1 1 | 73 | | -0.680254 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003902 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003453 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003902 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003453 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010927 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005660 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012104 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005152 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007016 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005007 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008856 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.003520 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.007124 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004252 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004919 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004158 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003775 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004154 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003633 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005691 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004164 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003392 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003417 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004164 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003392 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003633 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005691 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003417 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005799 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003941 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012104 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005118 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005152 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008856 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | 0.003520 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.007124 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004919 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004158 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003775 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004154 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007016 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010927 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005660 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005007 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004252 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003802 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003891 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004335 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007802 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003594 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004130 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009770 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005281 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004397 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004369 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003513 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005002 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004408 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004299 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004521 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004399 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008880 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004227 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004602 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.005474 | | 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | 0.003403 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004559 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011777 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004585 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009970 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006571 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004233 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003802 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003891 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004335 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004369 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003513 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004521 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004399 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007802 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003594 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004130 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009770 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005281 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004397 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005002 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004408 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004299 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004602 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.005474 | | 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | -0.003403 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004559 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011777 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004585 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009970 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006571 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008880 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004227 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004233 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004558 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005285 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003646 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004760 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005387 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005685 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004191 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006089 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004201 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004558 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005285 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003646 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004760 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005799 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005387 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003941 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005118 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005685 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004191 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006089 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003355 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275543 7.497915 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275543 7.497909 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.131900638478356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3389 % Double Excitation Contribution (+/-): 0.1657 % / 0.4954 % ||T1||/||T2|| : 12.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.674928 | | 7 3 | 1 1 | 73 | | 0.674928 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003811 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003531 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003811 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003531 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010979 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005886 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008221 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005235 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004080 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004561 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003499 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003563 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006032 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003404 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003392 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003499 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | 0.003404 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003563 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006032 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003392 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008221 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009261 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003654 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005235 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.006383 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005594 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003796 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003379 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003254 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005386 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010979 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005886 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004080 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004561 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003683 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003992 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004244 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003319 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007947 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003552 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004154 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007947 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004154 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009623 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.005027 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004369 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009623 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005027 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004369 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003319 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005352 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004271 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004134 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.003943 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004482 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008485 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004160 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004586 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004179 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.011409 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004552 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010112 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003300 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006634 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010112 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003300 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006634 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006600 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003749 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004233 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003683 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003992 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004244 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009623 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005027 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003319 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004154 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003943 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004482 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007947 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003552 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004154 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004369 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003319 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009623 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005027 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004369 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005352 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004271 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004134 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007947 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010112 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003300 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006634 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004586 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006600 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003749 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004179 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.011409 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004552 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010112 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003300 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006634 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008485 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004160 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004233 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003499 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003499 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009261 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003654 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005386 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.006383 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005594 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003796 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003379 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003252 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.757433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3378408842 9.1931181029 2 0.6467700165 17.5995074134 3 0.7510331321 20.4366511118 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.069602838206265 @@ 6 2 -108.760673705985880 @@ 6 3 -108.656410590353332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3953 % Double Excitation Contribution : 7.6047 % ||T1||/||T2|| : 3.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.936704 | | 6 1 | 2 2 | 18 | | -0.198535 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159096 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101330 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192245 Printed all double excitations greater than 0.055153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1541 % Double Excitation Contribution : 5.8459 % ||T1||/||T2|| : 4.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.960055 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049266 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.058739 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057120 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065567 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055324 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051712 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1876 % Double Excitation Contribution : 12.8124 % ||T1||/||T2|| : 2.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.819226 | | 6 1 | 2 2 | 18 | | 0.422298 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125329 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.108417 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.129088 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.100978 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.072223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.186749 Printed all double excitations greater than 0.071589 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= 0.751033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337857 9.193565 2 0.646808 17.600545 3 0.751058 20.437327 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.656385746738479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3997 % Double Excitation Contribution : 7.6003 % ||T1||/||T2|| : 3.4867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.936727 | | 6 1 | 2 2 | 18 | | -0.198541 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.159041 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101292 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192250 Printed all double excitations greater than 0.055137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1542 % Double Excitation Contribution : 5.8458 % ||T1||/||T2|| : 4.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.960056 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049261 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.058739 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.057120 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065566 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055320 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051712 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2066 % Double Excitation Contribution : 12.7934 % ||T1||/||T2|| : 2.6108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.819346 | | 6 1 | 2 2 | 18 | | 0.422296 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125144 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.108330 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.128980 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.100870 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.072123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.186769 Printed all double excitations greater than 0.071536 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= 0.646808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338109 9.200402 2 0.647515 17.619781 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= 0.647515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338107 9.200366 2 0.647511 17.619676 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.759932512612039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4739 % Double Excitation Contribution : 7.5261 % ||T1||/||T2|| : 3.5053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.937115 | | 6 1 | 2 2 | 18 | | -0.198589 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.158072 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.100588 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.058629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192327 Printed all double excitations greater than 0.054867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2136 % Double Excitation Contribution : 5.7864 % ||T1||/||T2|| : 4.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.960340 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048657 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.058456 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056626 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065254 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054646 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.051349 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194127 Printed all double excitations greater than 0.048110 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338819 9.219727 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338818 9.219694 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.068626185758887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6579 % Double Excitation Contribution : 7.3421 % ||T1||/||T2|| : 3.5525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.938074 | | 6 1 | 2 2 | 18 | | -0.198721 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155665 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.098870 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.057713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.192518 Printed all double excitations greater than 0.054192 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.741767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2899868444 7.8909434378 2 0.6372953528 17.3416886996 3 0.7335548903 19.9610439590 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.117456878083559 @@ 6 2 -108.770148369671602 @@ 6 3 -108.673888832151064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3823 % Double Excitation Contribution (+/-): 0.3065 % / 1.3112 % ||T1||/||T2|| : 7.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.961479 | | 6 1 | 2 2 | 18 | | -0.229342 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032770 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057784 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031645 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2577 % Double Excitation Contribution (+/-): 0.3607 % / 1.3816 % ||T1||/||T2|| : 7.5097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.969658 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028546 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030044 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026554 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031248 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3492 % Double Excitation Contribution (+/-): 0.4683 % / 5.1825 % ||T1||/||T2|| : 4.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.795773 | | 6 1 | 2 2 | 18 | | 0.519345 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.098943 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.052530 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.056377 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.082886 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.061472 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.077576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194267 Printed all double excitations greater than 0.047543 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= 0.733555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289996 7.891180 2 0.637328 17.342581 3 0.733597 19.962198 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.673846432277188 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3824 % Double Excitation Contribution (+/-): 0.3064 % / 1.3111 % ||T1||/||T2|| : 7.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.961479 | | 6 1 | 2 2 | 18 | | -0.229346 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032771 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057781 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031642 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2579 % Double Excitation Contribution (+/-): 0.3607 % / 1.3814 % ||T1||/||T2|| : 7.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.969652 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028546 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.030043 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026553 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031247 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3788 % Double Excitation Contribution (+/-): 0.4647 % / 5.1565 % ||T1||/||T2|| : 4.0975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.795859 | | 6 1 | 2 2 | 18 | | 0.519486 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.098414 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.052416 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.056337 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.082804 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | 0.061394 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.077118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047418 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= 0.637328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290264 7.898476 2 0.637959 17.359737 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= 0.637959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290263 7.898465 2 0.637956 17.359674 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.769487413313712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3952 % Double Excitation Contribution (+/-): 0.3042 % / 1.3006 % ||T1||/||T2|| : 7.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.961548 | | 6 1 | 2 2 | 18 | | -0.229348 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032635 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057443 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031442 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2770 % Double Excitation Contribution (+/-): 0.3570 % / 1.3659 % ||T1||/||T2|| : 7.5524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.969656 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028314 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029710 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.026374 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031000 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.026677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026253 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291110 7.921496 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291109 7.921482 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.116334598527274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.2978 % / 1.2703 % ||T1||/||T2|| : 7.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.961748 | | 6 1 | 2 2 | 18 | | -0.229346 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032255 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056472 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.030885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.757433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3378408842 9.1931181029 2 0.6467700165 17.5995074134 3 0.7510331321 20.4366511118 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.069602838206251 @@ 7 2 -108.760673705985880 @@ 7 3 -108.656410590353033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3953 % Double Excitation Contribution : 7.6047 % ||T1||/||T2|| : 3.4856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.936704 | | 7 1 | 2 2 | 18 | | -0.198535 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101330 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159096 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192245 Printed all double excitations greater than 0.055153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1541 % Double Excitation Contribution : 5.8459 % ||T1||/||T2|| : 4.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.960055 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049266 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.058739 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055324 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051712 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057120 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062725 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1876 % Double Excitation Contribution : 12.8124 % ||T1||/||T2|| : 2.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.819226 | | 7 1 | 2 2 | 18 | | 0.422298 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125329 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.129088 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.108417 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.100978 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.072223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.186749 Printed all double excitations greater than 0.071589 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= 0.751033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337857 9.193565 2 0.646808 17.600545 3 0.751058 20.437327 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.656385746738181 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3997 % Double Excitation Contribution : 7.6003 % ||T1||/||T2|| : 3.4867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.936727 | | 7 1 | 2 2 | 18 | | -0.198541 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101292 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.159041 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.192250 Printed all double excitations greater than 0.055137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1542 % Double Excitation Contribution : 5.8458 % ||T1||/||T2|| : 4.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.960056 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.049261 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.058739 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055320 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051712 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.057120 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062725 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194066 Printed all double excitations greater than 0.048356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2066 % Double Excitation Contribution : 12.7934 % ||T1||/||T2|| : 2.6108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.819346 | | 7 1 | 2 2 | 18 | | 0.422296 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125144 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.128980 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.108330 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.100870 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.072123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.186769 Printed all double excitations greater than 0.071536 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= 0.646808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338109 9.200402 2 0.647515 17.619781 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= 0.647515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338107 9.200366 2 0.647511 17.619676 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.759932512612039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4739 % Double Excitation Contribution : 7.5261 % ||T1||/||T2|| : 3.5053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.937115 | | 7 1 | 2 2 | 18 | | -0.198589 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.100588 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.158072 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.058629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192327 Printed all double excitations greater than 0.054867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2136 % Double Excitation Contribution : 5.7864 % ||T1||/||T2|| : 4.0351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.960340 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.048657 | | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.058456 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054646 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.051349 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056626 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062250 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194127 Printed all double excitations greater than 0.048110 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338819 9.219727 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338818 9.219694 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.068626185758887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6579 % Double Excitation Contribution : 7.3421 % ||T1||/||T2|| : 3.5525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.938074 | | 7 1 | 2 2 | 18 | | -0.198721 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.098870 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155665 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.057713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.192518 Printed all double excitations greater than 0.054192 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.741767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2899868444 7.8909434378 2 0.6372953528 17.3416886996 3 0.7335548903 19.9610439590 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.117456878083559 @@ 7 2 -108.770148369671602 @@ 7 3 -108.673888832150809 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3823 % Double Excitation Contribution (+/-): 0.3065 % / 1.3112 % ||T1||/||T2|| : 7.7984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.961479 | | 7 1 | 2 2 | 18 | | -0.229342 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031645 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057784 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032770 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2577 % Double Excitation Contribution (+/-): 0.3607 % / 1.3816 % ||T1||/||T2|| : 7.5097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.969658 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030044 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026554 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026915 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028546 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3492 % Double Excitation Contribution (+/-): 0.4683 % / 5.1825 % ||T1||/||T2|| : 4.0861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.795773 | | 7 1 | 2 2 | 18 | | 0.519345 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.098943 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.056377 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.052530 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.061472 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.082886 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.077576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.194267 Printed all double excitations greater than 0.047543 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= 0.733555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289996 7.891180 2 0.637328 17.342581 3 0.733597 19.962198 Converged root to diff. -0.000042 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.673846432276932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3824 % Double Excitation Contribution (+/-): 0.3064 % / 1.3111 % ||T1||/||T2|| : 7.7988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.961479 | | 7 1 | 2 2 | 18 | | -0.229346 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031642 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057781 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032771 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2579 % Double Excitation Contribution (+/-): 0.3607 % / 1.3814 % ||T1||/||T2|| : 7.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.969652 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.030043 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026553 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026915 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028546 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.198250 Printed all double excitations greater than 0.026398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3788 % Double Excitation Contribution (+/-): 0.4647 % / 5.1565 % ||T1||/||T2|| : 4.0975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.795859 | | 7 1 | 2 2 | 18 | | 0.519486 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.098414 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.056337 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.052416 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | 0.061394 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.082804 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.077118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.194297 Printed all double excitations greater than 0.047418 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= 0.637328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290264 7.898476 2 0.637959 17.359737 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= 0.637959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290263 7.898465 2 0.637956 17.359674 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.769487413313712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3952 % Double Excitation Contribution (+/-): 0.3042 % / 1.3006 % ||T1||/||T2|| : 7.8302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.961548 | | 7 1 | 2 2 | 18 | | -0.229348 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031442 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057443 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032635 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2770 % Double Excitation Contribution (+/-): 0.3570 % / 1.3659 % ||T1||/||T2|| : 7.5524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.969656 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029710 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.026374 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.026677 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028314 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026253 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.290263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291110 7.921496 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291109 7.921482 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.116334598527260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.2978 % / 1.2703 % ||T1||/||T2|| : 7.9227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.961748 | | 7 1 | 2 2 | 18 | | -0.229346 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.030885 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056472 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.826814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3531483132 9.6096544347 2 0.3680324790 10.0146731881 3 0.8130443328 22.1240617185 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.054295409206887 @@ 8 2 -109.039411243438252 @@ 8 3 -108.594399389686217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2681 % Double Excitation Contribution : 2.7319 % ||T1||/||T2|| : 5.9670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.678406 | | 7 2 | 1 1 | 17 | | 0.678406 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007664 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007664 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010398 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007297 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009764 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016897 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012375 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010750 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011101 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007360 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008462 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007281 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008230 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009703 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019832 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011996 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011101 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009982 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012163 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008458 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011399 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008182 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016897 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012375 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010750 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011101 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007360 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012163 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008458 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008462 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007281 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008230 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011399 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008182 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010398 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007297 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009764 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009703 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019832 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011996 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011101 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009982 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007781 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007634 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008604 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019283 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010379 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008257 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016007 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008257 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008541 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019283 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010379 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008541 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009668 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009145 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008925 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.016007 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010904 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006767 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010904 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006767 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020575 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020575 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013316 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013316 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009138 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007781 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007634 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008604 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016007 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008257 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.016007 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008257 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019283 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010379 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008541 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019283 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010379 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008541 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009668 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009145 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008925 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020575 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010904 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006767 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010904 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006767 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020575 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013316 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013316 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009138 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010398 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007297 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011101 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009440 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009597 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008893 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013863 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008845 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007300 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009818 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009764 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007006 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011101 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006818 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010748 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012163 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011623 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007011 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008578 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008458 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009409 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017054 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010926 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010398 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007297 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011101 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006818 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009409 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017054 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008845 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010926 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008893 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009818 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009764 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007006 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011101 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009440 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010748 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012163 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011623 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007011 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008578 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008458 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009597 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013863 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197249 Printed all double excitations greater than 0.006611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8210 % Double Excitation Contribution : 4.1790 % ||T1||/||T2|| : 4.7884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.676314 | | 7 2 | 1 1 | 17 | | 0.676314 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069971 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.044215 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069971 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.044215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195776 Printed all double excitations greater than 0.040885 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2404 % Double Excitation Contribution : 9.7596 % ||T1||/||T2|| : 3.0408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.653252 | | 7 2 | 2 1 | 18 | | 0.653096 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.071072 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.071060 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.085715 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.067313 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.068536 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.068550 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.067332 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.085729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.189990 Printed all double excitations greater than 0.062481 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= 0.813044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353246 9.612324 2 0.368145 10.017741 3 0.813150 22.126948 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= 0.813150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353246 9.612304 2 0.368144 10.017719 3 0.813150 22.126929 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.594294034575199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2687 % Double Excitation Contribution : 2.7313 % ||T1||/||T2|| : 5.9676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.678405 | | 7 2 | 1 1 | 17 | | 0.678405 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007663 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007663 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010396 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007297 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009761 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016896 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012381 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010753 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011100 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007365 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008461 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007283 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008229 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009704 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019835 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011998 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011100 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.009986 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012161 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008458 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011396 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008181 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016896 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012381 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010753 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011100 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007365 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012161 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008458 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008461 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007283 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008229 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011396 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008181 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010396 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007297 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009761 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009704 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019835 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011998 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011100 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.009986 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007781 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007633 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008604 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019279 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010379 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008258 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016003 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008258 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008541 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019279 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010379 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008541 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009666 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009142 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008924 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.016003 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010903 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006766 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010903 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006766 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020572 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020572 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013315 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013315 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009135 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007781 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007633 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008604 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016003 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008258 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.016003 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008258 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019279 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010379 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008541 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019279 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010379 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008541 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009666 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009142 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008924 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020572 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010903 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006766 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010903 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006766 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020572 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013315 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013315 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009135 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010396 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007297 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011100 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009446 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009604 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008891 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013856 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008843 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007298 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009808 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009761 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007004 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011100 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006825 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010741 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012161 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011613 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.007009 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008574 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008458 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.009392 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017058 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010921 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010396 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007297 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011100 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006825 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.009392 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017058 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008843 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010921 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008891 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009808 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009761 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007004 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011100 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009446 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010741 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012161 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011613 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.007009 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008574 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008458 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009604 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013856 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.006611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8241 % Double Excitation Contribution : 4.1759 % ||T1||/||T2|| : 4.7903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.676318 | | 7 2 | 1 1 | 17 | | 0.676318 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069890 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.044189 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069890 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.044189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.195780 Printed all double excitations greater than 0.040870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2626 % Double Excitation Contribution : 9.7374 % ||T1||/||T2|| : 3.0446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.653326 | | 7 2 | 2 1 | 18 | | 0.653177 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.071019 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.071006 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.085581 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.067153 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.068464 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.068478 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.067170 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.085596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.190013 Printed all double excitations greater than 0.062410 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= 0.368144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355893 9.684334 2 0.371136 10.099123 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= 0.371136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355879 9.683951 2 0.371120 10.098688 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.036323756013005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2838 % Double Excitation Contribution : 2.7162 % ||T1||/||T2|| : 5.9847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.678277 | | 7 2 | 1 1 | 17 | | 0.678277 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007647 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007647 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010343 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007288 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009657 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016957 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012544 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010899 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011080 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007480 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008443 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007317 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008239 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009765 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019896 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012102 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011080 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010072 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012090 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008437 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011380 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008204 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016957 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012544 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010899 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011080 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007480 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012090 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008437 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008443 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007317 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008239 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011380 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008204 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010343 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007288 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009657 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009765 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019896 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012102 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011080 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010072 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007773 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007599 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008602 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019172 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010367 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008257 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015833 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008257 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008529 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019172 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010367 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008529 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009575 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009041 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008862 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015833 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010872 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006765 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010872 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006765 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020450 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020450 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013296 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013296 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009085 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007773 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007599 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008602 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015833 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008257 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015833 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008257 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019172 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010367 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008529 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019172 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010367 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008529 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009575 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009041 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008862 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020450 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010872 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006765 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010872 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006765 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020450 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013296 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013296 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009085 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010343 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007288 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011080 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009568 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009807 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008853 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013695 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008818 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007267 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009509 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009657 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.006922 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011080 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006976 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010514 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012090 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011381 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006960 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008470 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008437 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.008916 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017158 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010758 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010343 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007288 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011080 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006976 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.008916 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017158 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008818 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010758 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008853 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009509 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009657 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.006922 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011080 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009568 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010514 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012090 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011381 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006960 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008470 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008437 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009807 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013695 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.006592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9207 % Double Excitation Contribution : 4.0793 % ||T1||/||T2|| : 4.8491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.676487 | | 7 2 | 1 1 | 17 | | 0.676487 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067244 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.043636 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067244 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.043636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195878 Printed all double excitations greater than 0.040395 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.355879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.355953 9.685966 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.051491009569503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2841 % Double Excitation Contribution : 2.7159 % ||T1||/||T2|| : 5.9850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.678276 | | 7 2 | 1 1 | 17 | | 0.678276 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.007647 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.007647 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010342 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | -0.007288 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | -0.009657 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.016960 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.012543 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010900 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.011080 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.007483 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008443 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.007318 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008238 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.009768 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.019895 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.012103 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.011080 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010075 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012090 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008437 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011380 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008203 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.016960 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.012543 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010900 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.011080 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.007483 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012090 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008437 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008443 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.007318 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008238 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011380 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008203 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010342 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | 0.007288 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | 0.009657 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.009768 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.019895 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.012103 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.011080 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010075 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | 0.007773 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.007598 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | -0.008602 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.019169 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.010366 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | -0.008258 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.015832 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | -0.008258 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | -0.008529 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.019169 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010366 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | -0.008529 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.009574 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.009038 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008861 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.015832 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010871 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006765 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010871 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006765 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.020449 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.020449 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013297 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | 0.013297 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.009085 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | -0.007773 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.007598 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | 0.008602 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.015832 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | -0.008258 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.015832 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | 0.008258 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.019169 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010366 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | -0.008529 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.019169 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.010366 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | 0.008529 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.009574 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.009038 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008861 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.020449 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010871 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006765 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010871 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006765 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.020449 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | 0.013297 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013297 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.009085 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010342 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007288 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | -0.011080 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.009572 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009806 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008852 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013689 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008816 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007266 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.009502 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.009657 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.006922 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | 0.011080 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.006980 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010513 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012090 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011374 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006959 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008466 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | 0.008437 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.008907 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017157 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010753 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010342 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007288 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | -0.011080 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.006980 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.008907 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017157 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008816 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010753 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008852 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.009502 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.009657 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.006922 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | 0.011080 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.009572 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010513 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012090 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011374 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006959 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008466 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | 0.008437 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009806 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013689 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.197265 Printed all double excitations greater than 0.006592 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.819516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3164894701 8.6121165681 2 0.3456214994 9.4048394111 3 0.7581479137 20.6302541665 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.090954252392194 @@ 8 2 -109.061822223058854 @@ 8 3 -108.649295808790356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2871 % Double Excitation Contribution (+/-): 0.1202 % / 0.5927 % ||T1||/||T2|| : 11.8013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.680445 | | 7 2 | 1 1 | 17 | | 0.680445 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003916 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003916 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003452 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003452 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004692 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005916 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004333 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005601 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004354 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008939 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007657 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006430 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004278 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004692 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005916 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004333 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005601 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004354 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006028 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008939 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004003 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007657 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005225 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006430 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004278 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003809 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003908 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004337 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009853 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005291 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004132 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004601 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004487 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003607 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004409 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004390 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003515 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005054 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004461 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004323 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007911 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009036 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004282 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004611 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005501 | | 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003405 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004691 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011911 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004628 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004233 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010061 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006589 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004261 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003809 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003908 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004337 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003607 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007911 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004132 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004390 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003515 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009853 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005291 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004409 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005054 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004461 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004323 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004601 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004487 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010061 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004611 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005501 | | 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003405 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004691 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011911 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004628 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004233 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006589 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009036 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004282 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004261 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004595 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005327 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003653 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004404 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006603 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004237 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003621 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004298 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004826 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003431 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005694 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005100 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006141 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003737 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005816 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003443 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004318 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004212 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007721 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006081 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004595 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005327 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003653 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005225 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005694 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007721 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006081 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004237 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004298 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004826 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003431 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005100 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006141 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003737 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005816 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003443 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004318 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004212 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006028 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004003 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004404 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006603 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.003377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7675 % Double Excitation Contribution (+/-): 0.1489 % / 1.0836 % ||T1||/||T2|| : 8.9518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.683072 | | 7 2 | 1 1 | 17 | | -0.683072 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035926 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.022453 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035926 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.022453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9328 % Double Excitation Contribution (+/-): 0.8361 % / 95.2311 % ||T1||/||T2|| : 0.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.117690 | | 6 3 | 2 1 | 34 | | -0.044513 | | 7 2 | 2 1 | 18 | | -0.044523 | | 8 1 | 1 2 | 9 | | -0.134568 | | 8 1 | 2 2 | 10 | | -0.046982 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.653279 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.653280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.039663 Printed all double excitations greater than 0.196028 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= 0.758148 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316823 8.621196 2 0.346079 9.417294 3 0.760024 20.681300 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= 0.760024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316814 8.620958 2 0.346068 9.416994 3 0.759971 20.679859 Converged root to diff. 0.000053 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.647472850355229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2883 % Double Excitation Contribution (+/-): 0.1198 % / 0.5919 % ||T1||/||T2|| : 11.8112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.680417 | | 7 2 | 1 1 | 17 | | 0.680417 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003914 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003914 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003451 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003451 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004694 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005923 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004338 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005594 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004352 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008930 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007659 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006433 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004283 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004694 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005923 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004338 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005594 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004352 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005998 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008930 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003997 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007659 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005211 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006433 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004283 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003808 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003905 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004338 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009842 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005290 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004132 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004600 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004478 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003607 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004407 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004386 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003515 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005047 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004454 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004320 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007899 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009020 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004277 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004609 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005497 | | 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003404 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004675 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011896 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004623 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004228 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010051 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006587 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004257 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003808 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003905 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004338 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003607 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007899 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004132 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004386 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003515 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009842 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005290 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004407 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005047 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004454 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004320 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004600 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004478 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010051 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004609 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005497 | | 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003404 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004675 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011896 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004623 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004228 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006587 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009020 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004277 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004257 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004590 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005322 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003653 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004411 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006583 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004231 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003616 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004283 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004820 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003428 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005693 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005090 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006136 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003724 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005802 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003439 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004308 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004211 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007687 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006086 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004590 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005322 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003653 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005211 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005693 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007687 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006086 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004231 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004283 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004820 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003428 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005090 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006136 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003724 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005802 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003439 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004308 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004211 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005998 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003997 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004411 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006583 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.199287 Printed all double excitations greater than 0.003375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7730 % Double Excitation Contribution (+/-): 0.1486 % / 1.0784 % ||T1||/||T2|| : 8.9723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.683062 | | 7 2 | 1 1 | 17 | | -0.683062 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035685 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.022399 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035685 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.022399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0032 % Double Excitation Contribution (+/-): 0.8319 % / 95.1649 % ||T1||/||T2|| : 0.2042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.118862 | | 6 3 | 2 1 | 34 | | -0.045839 | | 7 2 | 2 1 | 18 | | -0.045838 | | 8 1 | 1 2 | 9 | | -0.135167 | | 8 1 | 2 2 | 10 | | -0.047027 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.652979 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.652979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.040016 Printed all double excitations greater than 0.195956 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= 0.346068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318677 8.671637 2 0.348633 9.486800 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= 0.348633 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318668 8.671403 2 0.348623 9.486509 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.058820930689635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2959 % Double Excitation Contribution (+/-): 0.1180 % / 0.5861 % ||T1||/||T2|| : 11.8755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.680259 | | 7 2 | 1 1 | 17 | | 0.680259 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003902 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003902 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004720 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005970 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004366 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005555 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004343 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008868 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007666 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006443 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004305 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004720 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005970 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004366 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005555 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004343 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005812 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008868 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003944 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007666 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005124 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006443 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004305 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003803 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003892 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004335 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009774 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005281 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004129 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004524 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004402 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004398 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004369 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003513 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005005 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004410 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004301 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007805 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008887 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004229 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004603 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005477 | | 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003403 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004566 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011784 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004588 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004193 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009973 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006572 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004235 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003803 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003892 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004335 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007805 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004129 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004369 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003513 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009774 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005281 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004398 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005005 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004410 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004301 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004524 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004402 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009973 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004603 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005477 | | 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003403 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004566 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011784 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004588 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004193 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006572 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008887 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004229 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004235 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004561 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005288 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003647 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004452 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006496 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004207 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003596 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004171 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004762 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003394 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005685 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005011 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006092 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003637 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005696 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003417 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004255 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004201 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007462 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006112 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004561 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005288 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003647 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005124 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005685 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007462 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006112 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004207 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004171 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004762 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003394 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005011 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006092 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003637 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005696 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003417 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004255 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004201 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005812 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003944 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004452 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006496 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003356 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8045 % Double Excitation Contribution (+/-): 0.1463 % / 1.0492 % ||T1||/||T2|| : 9.0911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.683009 | | 7 2 | 1 1 | 17 | | -0.683009 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034364 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.022126 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034364 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.022126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.198801 Printed all double excitations greater than 0.021868 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318768 8.674113 Converged root to diff. -0.000100 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.088675909761307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2959 % Double Excitation Contribution (+/-): 0.1180 % / 0.5861 % ||T1||/||T2|| : 11.8755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.680259 | | 7 2 | 1 1 | 17 | | 0.680259 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003902 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003902 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | -0.003453 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003453 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004720 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005970 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004366 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005555 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004343 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008868 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007666 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006443 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004305 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.004720 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005970 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004366 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.005555 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004343 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005812 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008868 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003944 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007666 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005124 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006443 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004305 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003803 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003892 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004335 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009774 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005281 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004129 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.004524 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004402 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004398 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004369 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003513 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005005 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004410 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004301 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007805 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008887 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004229 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004603 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | -0.005477 | | 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | -0.003403 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004566 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.011784 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004588 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004193 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009973 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006572 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004235 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003803 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003892 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004335 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007805 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004129 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004369 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003513 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009774 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005281 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004398 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005005 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004410 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004301 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.004524 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004402 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009973 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004603 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | 0.005477 | | 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | 0.003403 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004566 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.011784 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004588 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004193 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006572 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008887 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004229 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004235 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004561 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005288 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003647 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004452 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.006496 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004207 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003596 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.004171 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004762 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003394 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005685 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005011 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006092 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003637 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005696 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003417 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004255 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004201 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.007462 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006112 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004561 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005288 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003647 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005124 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005685 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.007462 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006112 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004207 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.004171 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004762 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003394 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005011 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006092 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003637 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005696 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003417 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004255 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004201 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005812 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003944 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004452 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006496 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.003356 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9881250998 Total MP2 energy: -109.3927174443 Total CC2 energy: -109.4001109366 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5799764 | 15.78196 | 127290.112 | 94.39 | | ^1Ag | 2 | 0.6794483 | 18.48873 | 149121.671 | 95.80 | | ^1Ag | 3 | 0.6926392 | 18.84767 | 152016.724 | 97.14 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5433197 | 14.78448 | 119244.896 | 98.30 | | ^3Ag | 2 | 0.6625108 | 18.02784 | 145404.314 | 98.69 | | ^3Ag | 3 | 0.6736441 | 18.33079 | 147847.784 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5134264 | 13.97104 | 112684.059 | 92.40 | | ^1B3u | 2 | 0.6261274 | 17.03779 | 137419.069 | 96.29 | | ^1B3u | 3 | 0.6356628 | 17.29726 | 139511.853 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4207379 | 11.44886 | 92341.285 | 98.40 | | ^3B3u | 2 | 0.6044234 | 16.44720 | 132655.604 | 98.81 | | ^3B3u | 3 | 0.6350143 | 17.27962 | 139369.523 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5134264 | 13.97104 | 112684.059 | 92.40 | | ^1B2u | 2 | 0.6261274 | 17.03779 | 137419.069 | 96.29 | | ^1B2u | 3 | 0.6356628 | 17.29726 | 139511.853 | 95.22 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4207379 | 11.44886 | 92341.285 | 98.40 | | ^3B2u | 2 | 0.6044234 | 16.44720 | 132655.604 | 98.81 | | ^3B2u | 3 | 0.6350143 | 17.27962 | 139369.523 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6926394 | 18.84768 | 152016.768 | 96.69 | | ^1B1g | 2 | 0.6977258 | 18.98608 | 153133.112 | 96.90 | | ^1B1g | 3 | 0.9673806 | 26.32376 | 212315.488 | 94.84 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6857096 | 18.65911 | 150495.851 | 99.08 | | ^3B1g | 2 | 0.6982320 | 18.99986 | 153244.207 | 98.97 | | ^3B1g | 3 | 0.9616522 | 26.16789 | 211058.257 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3930757 | 10.69613 | 86270.139 | 97.70 | | ^1B1u | 2 | 0.5647633 | 15.36799 | 123951.217 | 96.94 | | ^1B1u | 3 | 0.5926570 | 16.12702 | 130073.184 | 94.22 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2950136 | 8.02773 | 64747.993 | 99.49 | | ^3B1u | 2 | 0.3356976 | 9.13480 | 73677.101 | 99.46 | | ^3B1u | 3 | 0.5729200 | 15.58995 | 125741.398 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3425557 | 9.32142 | 75182.294 | 95.19 | | ^1B2g | 2 | 0.6694145 | 18.21570 | 146919.506 | 96.43 | | ^1B2g | 3 | 0.7554594 | 20.55709 | 165804.164 | 93.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2970278 | 8.08254 | 65190.058 | 98.79 | | ^3B2g | 2 | 0.6585013 | 17.91873 | 144524.320 | 98.85 | | ^3B2g | 3 | 0.7470039 | 20.32701 | 163948.395 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3425557 | 9.32142 | 75182.294 | 95.19 | | ^1B3g | 2 | 0.6694145 | 18.21570 | 146919.506 | 96.43 | | ^1B3g | 3 | 0.7554594 | 20.55709 | 165804.164 | 93.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2970278 | 8.08254 | 65190.058 | 98.79 | | ^3B3g | 2 | 0.6585013 | 17.91873 | 144524.320 | 98.85 | | ^3B3g | 3 | 0.7470039 | 20.32701 | 163948.395 | 98.23 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3727500 | 10.14304 | 81809.174 | 98.04 | | ^1Au | 2 | 0.3930757 | 10.69613 | 86270.143 | 97.70 | | ^1Au | 3 | 0.8407946 | 22.87918 | 184533.083 | 96.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3356974 | 9.13479 | 73677.056 | 99.46 | | ^3Au | 2 | 0.3718468 | 10.11847 | 81610.939 | 99.29 | | ^3Au | 3 | 0.8330503 | 22.66845 | 182833.416 | 98.80 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8201345068 2 ^1Ag -108.7206626060 3 ^1Ag -108.7074717711 1 ^3Ag -108.8567912081 2 ^3Ag -108.7376001302 3 ^3Ag -108.7264668601 1 ^1B3u -108.8866845835 2 ^1B3u -108.7739835829 3 ^1B3u -108.7644481562 1 ^3B3u -108.9793730825 2 ^3B3u -108.7956875271 3 ^3B3u -108.7650966589 1 ^1B2u -108.8866845835 2 ^1B2u -108.7739835829 3 ^1B2u -108.7644481562 1 ^3B2u -108.9793730825 2 ^3B2u -108.7956875271 3 ^3B2u -108.7650966589 1 ^1B1g -108.7074715691 2 ^1B1g -108.7023851336 3 ^1B1g -108.4327303830 1 ^3B1g -108.7144013782 2 ^3B1g -108.7018789486 3 ^3B1g -108.4384587512 1 ^1B1u -109.0070352559 2 ^1B1u -108.8353476313 3 ^1B1u -108.8074538981 1 ^3B1u -109.1050973700 2 ^3B1u -109.0644133602 3 ^3B1u -108.8271909665 1 ^1B2g -109.0575551957 2 ^1B2g -108.7306964047 3 ^1B2g -108.6446515741 1 ^3B2g -109.1030831743 2 ^3B2g -108.7416096744 3 ^3B2g -108.6531070801 1 ^1B3g -109.0575551957 2 ^1B3g -108.7306964047 3 ^1B3g -108.6446515741 1 ^3B3g -109.1030831743 2 ^3B3g -108.7416096744 3 ^3B3g -108.6531070801 1 ^1Au -109.0273609116 2 ^1Au -109.0070352404 3 ^1Au -108.5593163390 1 ^3Au -109.0644135665 2 ^3Au -109.0282641349 3 ^3Au -108.5670605919 Total SCF energy: -108.9881250998 Total RSTAR energy: -109.4001109366 Total CCSD energy: -109.3853347821 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5876802 | 15.99159 | 128980.897 | 93.80 | | ^1Ag | 2 | 0.6751944 | 18.37298 | 148188.050 | 92.21 | | ^1Ag | 3 | 0.6766928 | 18.41375 | 148516.897 | 95.03 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5487684 | 14.93275 | 120440.740 | 98.45 | | ^3Ag | 2 | 0.6588368 | 17.92786 | 144597.969 | 98.76 | | ^3Ag | 3 | 0.6673237 | 18.15880 | 146460.613 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5003237 | 13.61450 | 109808.352 | 85.81 | | ^1B3u | 2 | 0.6179425 | 16.81507 | 135622.709 | 95.99 | | ^1B3u | 3 | 0.6394047 | 17.39909 | 140333.112 | 93.91 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4151975 | 11.29810 | 91125.316 | 97.99 | | ^3B3u | 2 | 0.5978933 | 16.26950 | 131222.411 | 98.89 | | ^3B3u | 3 | 0.6331375 | 17.22855 | 138957.612 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5003237 | 13.61450 | 109808.352 | 85.81 | | ^1B2u | 2 | 0.6179425 | 16.81507 | 135622.709 | 95.99 | | ^1B2u | 3 | 0.6394047 | 17.39909 | 140333.112 | 93.91 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4151975 | 11.29810 | 91125.316 | 97.99 | | ^3B2u | 2 | 0.5978933 | 16.26950 | 131222.411 | 98.89 | | ^3B2u | 3 | 0.6331375 | 17.22855 | 138957.612 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6766926 | 18.41374 | 148516.847 | 94.05 | | ^1B1g | 2 | 0.6832705 | 18.59274 | 149960.547 | 95.13 | | ^1B1g | 3 | 0.8087838 | 22.00813 | 177507.514 | 3.10 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6716237 | 18.27581 | 147404.366 | 98.52 | | ^3B1g | 2 | 0.6825759 | 18.57383 | 149808.088 | 98.28 | | ^3B1g | 3 | 0.7482589 | 20.36116 | 164223.854 | 3.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3764874 | 10.24474 | 82629.441 | 96.39 | | ^1B1u | 2 | 0.5628751 | 15.31661 | 123536.805 | 95.99 | | ^1B1u | 3 | 0.6046533 | 16.45345 | 132706.050 | 94.24 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2744793 | 7.46896 | 60241.253 | 99.41 | | ^3B1u | 2 | 0.3199925 | 8.70744 | 70230.225 | 99.36 | | ^3B1u | 3 | 0.5791491 | 15.75945 | 127108.524 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3412478 | 9.28583 | 74895.245 | 94.18 | | ^1B2g | 2 | 0.6599729 | 17.95878 | 144847.316 | 95.53 | | ^1B2g | 3 | 0.7574332 | 20.61081 | 166237.380 | 92.43 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2930587 | 7.97453 | 64318.956 | 98.72 | | ^3B2g | 2 | 0.6494027 | 17.67115 | 142527.414 | 98.70 | | ^3B2g | 3 | 0.7417674 | 20.18452 | 162799.123 | 97.53 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3412478 | 9.28583 | 74895.245 | 94.18 | | ^1B3g | 2 | 0.6599729 | 17.95878 | 144847.316 | 95.53 | | ^1B3g | 3 | 0.7574332 | 20.61081 | 166237.380 | 92.43 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2930587 | 7.97453 | 64318.956 | 98.72 | | ^3B3g | 2 | 0.6494027 | 17.67115 | 142527.414 | 98.70 | | ^3B3g | 3 | 0.7417674 | 20.18452 | 162799.123 | 97.53 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3598821 | 9.79289 | 78984.986 | 97.43 | | ^1Au | 2 | 0.3764877 | 10.24475 | 82629.495 | 96.39 | | ^1Au | 3 | 0.8268136 | 22.49874 | 181464.614 | 93.43 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3199923 | 8.70743 | 70230.201 | 99.36 | | ^3Au | 2 | 0.3537873 | 9.62704 | 77647.340 | 98.98 | | ^3Au | 3 | 0.8195160 | 22.30016 | 179862.972 | 98.18 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7976545705 2 ^1Ag -108.7101403409 3 ^1Ag -108.7086420002 1 ^3Ag -108.8365663896 2 ^3Ag -108.7264979519 3 ^3Ag -108.7180111197 1 ^1B3u -108.8850111102 2 ^1B3u -108.7673922468 3 ^1B3u -108.7459300694 1 ^3B3u -108.9701372896 2 ^3B3u -108.7874414793 3 ^3B3u -108.7521973089 1 ^1B2u -108.8850111102 2 ^1B2u -108.7673922468 3 ^1B2u -108.7459300694 1 ^3B2u -108.9701372896 2 ^3B2u -108.7874414793 3 ^3B2u -108.7521973089 1 ^1B1g -108.7086422292 2 ^1B1g -108.7020642479 3 ^1B1g -108.5765510302 1 ^3B1g -108.7137110671 2 ^3B1g -108.7027589019 3 ^3B1g -108.6370758385 1 ^1B1u -109.0088473433 2 ^1B1u -108.8224596764 3 ^1B1u -108.7806815211 1 ^3B1u -109.1108554361 2 ^3B1u -109.0653423278 3 ^3B1u -108.8061857290 1 ^1B2g -109.0440869344 2 ^1B2g -108.7253618426 3 ^1B2g -108.6279015416 1 ^3B2g -109.0922760546 2 ^3B2g -108.7359320950 3 ^3B2g -108.6435673913 1 ^1B3g -109.0440869344 2 ^1B3g -108.7253618426 3 ^1B3g -108.6279015416 1 ^3B3g -109.0922760546 2 ^3B3g -108.7359320950 3 ^3B3g -108.6435673913 1 ^1Au -109.0254527032 2 ^1Au -109.0088470960 3 ^1Au -108.5585211557 1 ^3Au -109.0653424391 2 ^3Au -109.0315474680 3 ^3Au -108.5658187766 Total SCF energy: -108.9881250998 Total RSTAR energy: -109.3853347821 Total CC3 energy: -109.4074437224 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5814139 | 15.82108 | 127605.603 | 91.37 | | ^1Ag | 2 | 0.6477355 | 17.62578 | 142161.507 | 33.42 | | ^1Ag | 3 | 0.6648788 | 18.09227 | 145924.029 | 92.74 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5436134 | 14.79247 | 119309.339 | 98.02 | | ^3Ag | 2 | 0.6500031 | 17.68748 | 142659.183 | 98.42 | | ^3Ag | 3 | 0.6612581 | 17.99375 | 145129.383 | 97.92 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4897633 | 13.32714 | 107490.620 | 76.99 | | ^1B3u | 2 | 0.6062009 | 16.49557 | 133045.725 | 94.94 | | ^1B3u | 3 | 0.6330841 | 17.22710 | 138945.905 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4130279 | 11.23906 | 90649.145 | 97.08 | | ^3B3u | 2 | 0.5881444 | 16.00422 | 129082.767 | 98.57 | | ^3B3u | 3 | 0.6194980 | 16.85740 | 135964.099 | 85.27 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4897633 | 13.32714 | 107490.620 | 76.99 | | ^1B2u | 2 | 0.6062009 | 16.49557 | 133045.725 | 94.94 | | ^1B2u | 3 | 0.6330841 | 17.22710 | 138945.905 | 91.45 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4130279 | 11.23906 | 90649.145 | 97.08 | | ^3B2u | 2 | 0.5881444 | 16.00422 | 129082.767 | 98.57 | | ^3B2u | 3 | 0.6194980 | 16.85740 | 135964.099 | 85.27 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6648752 | 18.09218 | 145923.248 | 90.81 | | ^1B1g | 2 | 0.6711942 | 18.26412 | 147310.108 | 92.67 | | ^1B1g | 3 | 0.6936095 | 18.87408 | 152229.695 | 1.39 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6521553 | 17.74605 | 143131.534 | 65.46 | | ^3B1g | 2 | 0.6666338 | 18.14003 | 146309.203 | 85.79 | | ^3B1g | 3 | 0.6672349 | 18.15638 | 146441.130 | 53.15 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3711191 | 10.09866 | 81451.227 | 95.92 | | ^1B1u | 2 | 0.5390278 | 14.66769 | 118302.935 | 95.53 | | ^1B1u | 3 | 0.5973223 | 16.25397 | 131097.080 | 92.44 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2755431 | 7.49791 | 60474.716 | 99.34 | | ^3B1u | 2 | 0.3187771 | 8.67437 | 69963.495 | 99.30 | | ^3B1u | 3 | 0.5732251 | 15.59825 | 125808.359 | 97.90 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3388175 | 9.21969 | 74361.853 | 92.66 | | ^1B2g | 2 | 0.6475112 | 17.61968 | 142112.283 | 94.21 | | ^1B2g | 3 | 0.7510580 | 20.43733 | 164838.171 | 87.21 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2911091 | 7.92148 | 63891.067 | 98.43 | | ^3B2g | 2 | 0.6379563 | 17.35967 | 140015.224 | 98.28 | | ^3B2g | 3 | 0.7335973 | 19.96220 | 161005.993 | 94.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3388175 | 9.21969 | 74361.853 | 92.66 | | ^1B3g | 2 | 0.6475112 | 17.61968 | 142112.283 | 94.21 | | ^1B3g | 3 | 0.7510580 | 20.43733 | 164838.171 | 87.21 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2911091 | 7.92148 | 63891.067 | 98.43 | | ^3B3g | 2 | 0.6379563 | 17.35967 | 140015.224 | 98.28 | | ^3B3g | 3 | 0.7335973 | 19.96220 | 161005.993 | 94.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3559527 | 9.68597 | 78122.590 | 97.28 | | ^1Au | 2 | 0.3711200 | 10.09869 | 81451.417 | 95.92 | | ^1Au | 3 | 0.8131497 | 22.12693 | 178465.726 | 90.26 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3187678 | 8.67411 | 69961.448 | 99.30 | | ^3Au | 2 | 0.3486228 | 9.48651 | 76513.858 | 98.80 | | ^3Au | 3 | 0.7599709 | 20.67986 | 166794.325 | 4.00 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8260298095 2 ^1Ag -108.7597082321 3 ^1Ag -108.7425649192 1 ^3Ag -108.8638303691 2 ^3Ag -108.7574406536 3 ^3Ag -108.7461855939 1 ^1B3u -108.9176804179 2 ^1B3u -108.8012427915 3 ^1B3u -108.7743595893 1 ^3B3u -108.9944158219 2 ^3B3u -108.8192993569 3 ^3B3u -108.7879456973 1 ^1B2u -108.9176804179 2 ^1B2u -108.8012427915 3 ^1B2u -108.7743595893 1 ^3B2u -108.9944158219 2 ^3B2u -108.8192993569 3 ^3B2u -108.7879456973 1 ^1B1g -108.7425684762 2 ^1B1g -108.7362494791 3 ^1B1g -108.7138341920 1 ^3B1g -108.7552884623 2 ^3B1g -108.7408099350 3 ^3B1g -108.7402088324 1 ^1B1u -109.0363246239 2 ^1B1u -108.8684158861 3 ^1B1u -108.8101214718 1 ^3B1u -109.1319006385 2 ^3B1u -109.0886665798 3 ^3B1u -108.8342186547 1 ^1B2g -109.0686261858 2 ^1B2g -108.7599325126 3 ^1B2g -108.6563857467 1 ^3B2g -109.1163345985 2 ^3B2g -108.7694874133 3 ^3B2g -108.6738464323 1 ^1B3g -109.0686261858 2 ^1B3g -108.7599325126 3 ^1B3g -108.6563857467 1 ^3B3g -109.1163345985 2 ^3B3g -108.7694874133 3 ^3B3g -108.6738464323 1 ^1Au -109.0514910096 2 ^1Au -109.0363237560 3 ^1Au -108.5942940346 1 ^3Au -109.0886759098 2 ^3Au -109.0588209307 3 ^3Au -108.6474728504 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 47613.875 11947.183 Date and time (Linux) : Fri Jan 24 11:04:35 2020 Host name : nazare121 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 13 hours 13 minutes 39 seconds Total wall time used in DALTON: 3 hours 19 minutes 9 seconds Date and time (Linux) : Fri Jan 24 11:04:35 2020 Host name : nazare121