************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 25 09:21:20 2020 Host name : nazare021.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.200 ******************************************************************* *********** 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 1.10000000 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 1.1000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1000000000 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: 1.164190 0.000000 Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.164190 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 9.489449 0.000000 1.000000 0.000000 IC 9.489449 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 53256.94 MHz ( 1.776460 cm-1) @ Nuclear repulsion energy : 22.272727272727 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.17 seconds Total CPU time used in HERMIT: 2.35 seconds Total wall time used in HERMIT: 0.60 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 -15.693184 -1.339667 -0.490421 Huckel EHT eigenvalues for symmetry : 2 -0.636431 Huckel EHT eigenvalues for symmetry : 3 -0.636431 Huckel EHT eigenvalues for symmetry : 5 -15.688804 -0.821373 -0.244149 Huckel EHT eigenvalues for symmetry : 6 -0.380969 Huckel EHT eigenvalues for symmetry : 7 -0.380969 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 09:21:21 2020 Host name : nazare021.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.18 seconds @ 1 -108.674377592 2.82D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011346 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.954399125 5.45D-01 -2.80D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.000745 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.966099645 1.07D-01 -1.17D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005861 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.967026511 2.34D-02 -9.27D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005219 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.967079658 3.78D-03 -5.31D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005421 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.967081343 3.95D-04 -1.69D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005404 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.967081357 3.17D-05 -1.42D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005407 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.967081357 4.64D-06 -9.09D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.005407 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.967081357 7.42D-07 -2.64D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.967081357205 7.42D-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 -15.70581638 -1.42327171 -0.62761804 0.27892558 0.39633585 0.76521578 1.09904157 1.25205518 1.66795189 2.50626363 2.77660081 2.96694954 3.04680635 3.39012992 4.55106327 6.61245640 6.90031452 6.98483428 7.43896506 8.23198994 8.77336564 8.96963301 9.00612103 2 B3u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678 2.63215486 3.15267991 3.56060456 6.66196142 7.21513195 8.68755704 8.71676699 9.09672340 10.26115187 11.07491931 25.92499770 3 B2u -0.58696721 0.35746705 1.02268762 1.35394905 2.46348678 2.63215486 3.15267991 3.56060456 6.66196142 7.21513195 8.68755704 8.71676699 9.09672340 10.26115187 11.07491931 25.92499770 4 B1g 0.76521578 2.50626363 2.96694954 6.90031452 6.98483428 8.77336564 8.96963301 10.48278366 5 B1u -15.70335089 -0.80010555 0.28241652 0.56616671 0.80944340 1.11799889 1.23737683 1.54255281 2.65128461 3.10735932 3.21570828 3.38850629 3.60672926 4.64350878 5.84651616 6.81143638 7.28966806 8.51499398 8.72414800 9.05361827 9.21049646 10.02539014 6 B2g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686 2.99254532 3.38982489 4.78257492 7.79038026 8.00307506 8.76453075 8.88758471 9.74448719 11.90915125 17.32499963 26.49858672 7 B3g 0.12215024 0.50115591 1.35351725 1.67190675 2.91704686 2.99254532 3.38982489 4.78257492 7.79038026 8.00307506 8.76453075 8.88758471 9.74448719 11.90915125 17.32499963 26.49858672 8 Au 1.11799889 3.10735932 3.60672926 7.28966806 8.72414800 9.21049646 10.02539014 11.65824360 E(LUMO) : 0.12215024 au (symmetry 7) - E(HOMO) : -0.58696721 au (symmetry 2) ------------------------------------------ gap : 0.70911746 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.528 0.253 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.967081357205 @ Nuclear repulsion: 22.272727272727 @ Electronic energy: -131.239808629933 @ Final gradient norm: 0.000000742082 Date and time (Linux) : Sat Jan 25 09:21:21 2020 Host name : nazare021.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7090 -0.0100 0.0022 0.0878 -0.0030 -0.0000 0.1761 2 N :s 0.0081 0.6427 0.2366 0.0857 0.0081 -0.0000 1.0754 3 N :s 0.0007 0.0089 -0.0267 -0.8014 0.2160 -0.0000 -1.9249 4 N :s -0.0053 -0.0731 0.0500 -0.1953 0.1343 0.0000 1.2287 5 N :s -0.0033 -0.1159 0.1970 3.1781 -0.3044 -0.0000 3.4981 6 N :pz -0.0092 -0.3133 0.6959 -0.1484 -0.1768 -0.0000 -0.0564 7 N :pz 0.0050 0.0030 -0.0062 0.1594 0.6295 0.0000 -0.4034 8 N :pz 0.0046 0.0796 -0.0713 -0.7214 -2.9919 -0.0000 2.1537 9 N :pz 0.0022 0.0636 -0.0646 0.1106 1.8164 0.0000 -1.1237 10 N :dxx -0.0006 -0.0002 0.0016 -0.0307 0.0047 0.0786 -0.0739 11 N :dyy -0.0006 -0.0002 0.0016 -0.0307 0.0047 -0.0786 -0.0739 12 N :dzz -0.0009 0.0041 -0.0021 -0.0240 -0.0031 -0.0000 -0.0074 13 N :dxx 0.0006 -0.0069 0.0024 -0.0447 -0.0124 -0.3471 -0.0698 14 N :dyy 0.0006 -0.0069 0.0024 -0.0447 -0.0124 0.3471 -0.0698 15 N :dzz 0.0030 0.0161 -0.0207 -0.0992 0.0961 0.0000 -0.3883 16 N :dxx 0.0002 -0.0004 -0.0107 -0.5879 0.1635 0.3324 -1.3061 17 N :dyy 0.0002 -0.0004 -0.0107 -0.5879 0.1635 -0.3324 -1.3061 18 N :dzz 0.0004 0.0099 -0.0189 -0.5914 0.0002 0.0000 -0.6451 19 N :fxxz -0.0002 -0.0003 0.0001 0.0061 0.0176 -0.0020 -0.0066 20 N :fyyz -0.0002 -0.0003 0.0001 0.0061 0.0176 0.0020 -0.0066 21 N :fzzz -0.0002 -0.0019 0.0013 0.0056 0.0155 0.0000 -0.0041 22 N :fxxz -0.0001 -0.0019 0.0007 0.0746 0.3081 0.0013 -0.1886 23 N :fyyz -0.0001 -0.0019 0.0007 0.0746 0.3081 -0.0013 -0.1886 24 N :fzzz -0.0003 -0.0053 0.0030 0.0771 0.3416 -0.0000 -0.2713 25 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 0.0330 -0.0252 26 N :g500 -0.0002 0.0008 -0.0003 -0.0193 0.0054 0.0000 -0.0504 27 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 0.0335 -0.0337 28 N :g500 -0.0001 0.0004 -0.0001 -0.0096 0.0027 -0.0330 -0.0252 29 N :g500 -0.0004 0.0000 0.0007 -0.0164 0.0042 -0.0335 -0.0337 Orbital 8 9 10 11 12 13 1 N :s 0.1431 -0.0719 0.0000 0.2154 -0.0000 -0.3388 2 N :s 0.8446 -0.3310 0.0000 0.5358 -0.0000 -0.7720 3 N :s -0.8823 0.4316 -0.0000 -4.1240 0.0000 3.4995 4 N :s 1.8417 -3.0238 0.0000 5.3082 0.0000 -6.3366 5 N :s 1.3238 0.5900 0.0000 2.5832 -0.0000 -1.7721 6 N :pz 0.5076 0.3813 0.0000 -0.0145 -0.0000 0.2846 7 N :pz 1.0721 2.6829 -0.0000 -0.4990 0.0000 -0.5912 8 N :pz -5.1918 -10.6068 0.0000 3.3234 0.0000 3.2589 9 N :pz 1.3069 -0.0549 0.0000 -1.0003 0.0000 -0.7404 10 N :dxx -0.0229 -0.0157 -0.0991 -0.1247 0.1645 0.1096 11 N :dyy -0.0229 -0.0157 0.0991 -0.1247 -0.1645 0.1096 12 N :dzz -0.0839 0.1409 -0.0000 0.0183 -0.0000 0.1988 13 N :dxx -0.1365 0.2387 0.6477 0.0240 -1.1378 0.4665 14 N :dyy -0.1365 0.2387 -0.6477 0.0240 1.1378 0.4665 15 N :dzz 0.1789 -0.6979 -0.0000 -1.4063 0.0000 -0.4007 16 N :dxx -0.3158 -0.3097 -0.1869 -1.3418 0.2233 0.7613 17 N :dyy -0.3158 -0.3097 0.1869 -1.3418 -0.2233 0.7613 18 N :dzz -1.2390 1.4517 -0.0000 -0.3337 -0.0000 1.5402 19 N :fxxz 0.0310 0.0578 0.0255 -0.0160 0.0207 -0.0321 20 N :fyyz 0.0310 0.0578 -0.0255 -0.0160 -0.0207 -0.0321 21 N :fzzz 0.0198 0.0913 -0.0000 0.0161 -0.0000 -0.0059 22 N :fxxz 0.5069 1.2645 -0.2682 -0.3332 -0.1773 -0.3983 23 N :fyyz 0.5069 1.2645 0.2682 -0.3332 0.1773 -0.3983 24 N :fzzz 0.6241 1.1774 -0.0000 -0.5947 -0.0000 -0.6115 25 N :g500 -0.0053 -0.0127 -0.0472 -0.0536 0.0791 0.0278 26 N :g500 -0.0106 -0.0255 -0.0000 -0.1073 0.0000 0.0556 27 N :g500 -0.0257 0.0494 -0.0529 -0.0495 0.0697 0.0967 28 N :g500 -0.0053 -0.0127 0.0472 -0.0536 -0.0791 0.0278 29 N :g500 -0.0257 0.0494 0.0529 -0.0495 -0.0697 0.0967 30 N :g500 -0.0343 0.0714 -0.0000 0.0481 -0.0000 0.0881 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127 2 N :px -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636 3 N :px -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145 4 N :px -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051 5 N :dxz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158 6 N :dxz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044 7 N :dxz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465 8 N :fxxx 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760 9 N :fxyy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760 10 N :fxzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816 11 N :fxxx -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440 12 N :fxyy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440 13 N :fxzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334 14 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084 15 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084 16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101 Orbital 8 9 10 11 1 N :px 0.1361 0.0000 -1.0535 -3.9311 2 N :px 0.3712 -0.0000 0.3172 0.4714 3 N :px -0.7428 0.0000 0.7551 5.2748 4 N :px -0.0514 -0.0000 0.2360 0.7787 5 N :dxz 0.1558 0.0000 -0.8333 0.5624 6 N :dxz -1.1923 -0.0000 3.4631 -2.1058 7 N :dxz 0.5729 0.0000 -0.3919 0.1830 8 N :fxxx -0.0075 0.0059 -0.0370 0.1613 9 N :fxyy -0.0075 -0.0176 -0.0370 0.1613 10 N :fxzz 0.0667 0.0000 0.2295 0.0149 11 N :fxxx 0.2618 -0.0187 -0.0351 -0.5350 12 N :fxyy 0.2618 0.0560 -0.0351 -0.5350 13 N :fxzz -0.4521 -0.0000 -0.1049 -0.4703 14 N :g500 0.0664 -0.1333 -0.2356 0.2065 15 N :g500 0.0664 0.4000 -0.2356 0.2065 16 N :g500 0.0558 0.0000 -0.4803 0.2183 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6310 -0.2893 0.0920 0.7559 0.0000 0.2946 -0.7127 2 N :py -0.0093 0.7685 -0.4109 2.2410 -0.0000 0.2125 2.0636 3 N :py -0.0198 -3.3563 1.8381 -9.2015 -0.0000 -0.6790 -9.1145 4 N :py -0.0185 1.1315 -0.2902 0.7749 -0.0000 -0.0281 0.8051 5 N :dyz -0.0062 0.0158 0.1555 0.0336 0.0000 -0.2783 -0.0158 6 N :dyz -0.0200 -0.0385 -0.6670 -0.1850 -0.0000 2.0219 0.2044 7 N :dyz -0.0295 0.0276 0.7927 0.0314 -0.0000 -0.6058 -0.0465 8 N :fxxy 0.0003 0.0212 -0.0087 0.0559 -0.0453 -0.0029 0.0760 9 N :fyyy 0.0003 0.0212 -0.0087 0.0559 0.0151 -0.0029 0.0760 10 N :fyzz 0.0024 0.0196 -0.0083 0.0572 0.0000 -0.0038 0.0816 11 N :fxxy -0.0001 0.3657 -0.1808 1.0444 0.4168 0.0688 1.3440 12 N :fyyy -0.0001 0.3657 -0.1808 1.0444 -0.1389 0.0688 1.3440 13 N :fyzz 0.0055 0.3606 -0.1820 1.0540 -0.0000 -0.0621 1.2334 14 N :g500 -0.0001 0.0062 0.0603 0.0191 -0.0028 -0.1296 -0.0084 15 N :g500 -0.0001 0.0062 0.0603 0.0191 0.0009 -0.1296 -0.0084 16 N :g500 -0.0011 0.0055 0.0654 0.0141 0.0000 -0.1460 -0.0101 Orbital 8 9 10 11 1 N :py 0.1361 -0.0000 -1.0535 -3.9311 2 N :py 0.3712 -0.0000 0.3172 0.4714 3 N :py -0.7428 0.0000 0.7551 5.2748 4 N :py -0.0514 -0.0000 0.2360 0.7787 5 N :dyz 0.1558 0.0000 -0.8333 0.5624 6 N :dyz -1.1923 -0.0000 3.4631 -2.1058 7 N :dyz 0.5729 0.0000 -0.3919 0.1830 8 N :fxxy -0.0075 -0.0176 -0.0370 0.1613 9 N :fyyy -0.0075 0.0059 -0.0370 0.1613 10 N :fyzz 0.0667 0.0000 0.2295 0.0149 11 N :fxxy 0.2618 0.0560 -0.0351 -0.5350 12 N :fyyy 0.2618 -0.0187 -0.0351 -0.5350 13 N :fyzz -0.4521 -0.0000 -0.1049 -0.4703 14 N :g500 0.0664 0.4000 -0.2356 0.2065 15 N :g500 0.0664 -0.1333 -0.2356 0.2065 16 N :g500 0.0558 0.0000 -0.4803 0.2183 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1572 -0.1982 -0.3290 0.0457 0.0000 2.2773 1.1290 2 N :dxy -0.6942 1.2953 2.2756 -0.3763 -0.0000 -8.6769 -4.0840 3 N :dxy 0.6648 -0.3738 -0.4465 0.0743 0.0000 0.6514 0.3005 4 N :fxyz -0.0040 0.0509 -0.0413 -0.2157 -0.0000 -0.3805 0.7169 5 N :fxyz 0.0025 -0.5363 0.3546 0.1476 0.0000 0.1141 -0.3298 6 N :g500 0.0661 -0.0945 -0.1582 -0.0369 0.2010 0.8982 0.3807 7 N :g500 0.0661 -0.0945 -0.1582 -0.0369 -0.2010 0.8982 0.3807 8 N :g500 0.0671 -0.1058 -0.1394 0.4154 0.0000 0.8249 0.5408 Orbital 8 1 N :dxy -2.1752 2 N :dxy 13.4288 3 N :dxy -0.6929 4 N :fxyz -0.0524 5 N :fxyz 0.0575 6 N :g500 -1.4990 7 N :g500 -1.4990 8 N :g500 -1.4788 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0025 0.0261 -0.1020 0.0027 -0.0000 -0.1423 2 N :s 0.0066 0.6440 -0.1450 -0.3428 -0.4394 -0.0000 -0.6751 3 N :s 0.0012 0.0063 0.0526 1.2368 -0.6636 0.0000 0.8363 4 N :s -0.0034 0.0323 -2.8370 2.3389 3.0782 -0.0000 8.1112 5 N :s -0.0044 0.0162 -6.2529 -20.5633 12.7516 -0.0000 -2.9563 6 N :pz -0.0084 0.3103 -0.0224 0.2195 0.5680 0.0000 -0.8148 7 N :pz 0.0052 0.0007 -0.4778 0.2083 0.5831 -0.0000 1.4714 8 N :pz 0.0016 -0.0549 4.0481 -0.5351 -5.4054 0.0000 -11.4542 9 N :pz 0.0023 -0.0235 3.7497 5.7311 -4.8051 0.0000 -0.7286 10 N :dxx -0.0005 0.0021 -0.0054 0.0370 -0.0181 0.0799 0.0399 11 N :dyy -0.0005 0.0021 -0.0054 0.0370 -0.0181 -0.0799 0.0399 12 N :dzz -0.0008 0.0014 -0.0221 0.0349 0.0233 -0.0000 0.0737 13 N :dxx 0.0007 -0.0002 -0.0035 0.0769 -0.0469 -0.3626 0.0661 14 N :dyy 0.0007 -0.0002 -0.0035 0.0769 -0.0469 0.3626 0.0661 15 N :dzz 0.0026 -0.0065 0.0019 0.1141 -0.0241 0.0000 0.1030 16 N :dxx 0.0005 0.0061 -0.0171 1.3646 -0.6230 0.5480 1.0729 17 N :dyy 0.0005 0.0061 -0.0171 1.3646 -0.6230 -0.5480 1.0729 18 N :dzz 0.0007 0.0048 -1.0625 1.1674 1.1260 -0.0000 3.4565 19 N :fxxz -0.0002 0.0004 -0.0084 0.0049 0.0103 0.0038 0.0300 20 N :fyyz -0.0002 0.0004 -0.0084 0.0049 0.0103 -0.0038 0.0300 22 N :fxxz 0.0001 0.0037 -0.2375 0.0673 0.3069 -0.0210 0.6946 23 N :fyyz 0.0001 0.0037 -0.2375 0.0673 0.3069 0.0210 0.6946 24 N :fzzz 0.0001 0.0031 -0.1143 0.0845 0.1206 -0.0000 0.4029 25 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 0.0320 0.0073 26 N :g500 -0.0002 0.0007 0.0025 0.0264 -0.0175 -0.0000 0.0146 27 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 0.0359 0.0334 28 N :g500 -0.0001 0.0003 0.0013 0.0132 -0.0087 -0.0320 0.0073 29 N :g500 -0.0004 0.0009 -0.0074 0.0212 0.0005 -0.0359 0.0334 30 N :g500 -0.0003 0.0006 -0.0212 0.0108 0.0247 -0.0000 0.0609 Orbital 8 9 10 11 12 1 N :s 0.1903 -0.0800 0.0000 0.3866 -0.0900 2 N :s 1.2600 -0.3001 0.0000 0.8472 -0.2863 3 N :s -2.9342 -1.1195 0.0000 -6.9539 0.7286 4 N :s 5.9644 18.6085 -0.0000 10.6014 -4.2084 5 N :s 21.7944 7.8355 -0.0000 15.7047 2.4495 6 N :pz -0.4000 0.8242 -0.0000 0.0246 -0.0573 7 N :pz 0.4838 4.4661 -0.0000 -0.8034 -2.5197 8 N :pz -6.7526 -31.1173 0.0000 0.3527 10.0180 9 N :pz -6.0181 -3.7989 0.0000 -3.4622 -0.5919 10 N :dxx -0.0727 0.0077 -0.1363 -0.1739 0.0163 11 N :dyy -0.0727 0.0077 0.1363 -0.1739 0.0163 12 N :dzz -0.0322 0.1010 -0.0000 -0.1629 0.0625 13 N :dxx -0.1929 -0.0741 1.0500 -0.4888 0.1722 14 N :dyy -0.1929 -0.0741 -1.0500 -0.4888 0.1722 15 N :dzz -0.2343 0.0290 0.0000 -0.6267 -0.1585 16 N :dxx -2.2996 0.0900 -0.4723 -2.7674 -0.5317 17 N :dyy -2.2996 0.0900 0.4723 -2.7674 -0.5317 18 N :dzz 0.2632 5.1805 0.0000 -1.6629 -0.9415 19 N :fxxz 0.0072 0.0873 -0.0180 -0.0164 -0.0725 20 N :fyyz 0.0072 0.0873 0.0180 -0.0164 -0.0725 22 N :fxxz 0.3000 2.0420 0.2158 -0.2384 -0.5035 23 N :fyyz 0.3000 2.0420 -0.2158 -0.2384 -0.5035 24 N :fzzz 0.0690 1.2364 -0.0000 -0.3636 -1.0980 25 N :g500 -0.0311 -0.0142 -0.0624 -0.0657 0.0001 26 N :g500 -0.0622 -0.0285 0.0000 -0.1314 0.0003 27 N :g500 -0.0334 0.0300 -0.0798 -0.1075 0.0298 28 N :g500 -0.0311 -0.0142 0.0624 -0.0657 0.0001 29 N :g500 -0.0334 0.0300 0.0798 -0.1075 0.0298 30 N :g500 0.0116 0.1326 0.0000 -0.0542 0.0197 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016 2 N :px 0.1207 -0.9001 0.6512 3.4337 -0.0000 -0.7017 -3.1942 3 N :px -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859 4 N :px 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861 5 N :dxz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628 6 N :dxz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664 7 N :dxz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660 8 N :fxxx 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885 9 N :fxyy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885 10 N :fxzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099 11 N :fxxx 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404 12 N :fxyy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404 13 N :fxzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164 14 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280 15 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280 16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819 Orbital 8 9 10 1 N :px 0.0048 1.7364 0.0000 2 N :px 0.0597 -0.2976 0.0000 3 N :px -2.1221 -0.4876 -0.0000 4 N :px -0.5273 0.2022 0.0000 5 N :dxz 0.2122 -0.6646 0.0000 6 N :dxz 0.2660 2.2910 -0.0000 7 N :dxz 1.8691 -1.5938 0.0000 8 N :fxxx -0.0135 -0.0075 0.0158 9 N :fxyy -0.0135 -0.0075 -0.0473 10 N :fxzz 0.0463 -0.1301 0.0000 11 N :fxxx 0.1288 0.0740 0.0204 12 N :fxyy 0.1288 0.0740 -0.0612 13 N :fxzz -1.1567 0.9682 0.0000 14 N :g500 0.1224 -0.1434 -0.1610 15 N :g500 0.1224 -0.1434 0.4830 16 N :g500 0.1516 -0.6232 0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6266 0.4865 0.5566 0.5138 0.0000 0.3888 0.6016 2 N :py 0.1207 -0.9001 0.6512 3.4337 0.0000 -0.7017 -3.1942 3 N :py -0.5239 3.8005 -1.8263 -14.7518 -0.0000 1.4409 14.6859 4 N :py 0.6218 -2.3264 1.7134 0.6557 0.0000 -1.3902 -0.6861 5 N :dyz 0.0008 0.0198 -0.0987 0.0618 0.0000 0.1263 -0.0628 6 N :dyz 0.0246 -0.0824 0.4195 -0.3064 -0.0000 -0.9581 0.4664 7 N :dyz -0.0173 0.2673 -2.3226 2.1832 0.0000 2.4233 -1.9660 8 N :fxxy 0.0039 -0.0230 0.0213 0.0730 -0.0490 -0.0366 -0.0885 9 N :fyyy 0.0039 -0.0230 0.0213 0.0730 0.0163 -0.0366 -0.0885 10 N :fyzz 0.0021 -0.0201 0.0045 0.0766 0.0000 -0.0055 -0.1099 11 N :fxxy 0.0597 -0.4025 0.2912 1.5080 0.5080 -0.3776 -1.8404 12 N :fyyy 0.0597 -0.4025 0.2912 1.5080 -0.1693 -0.3776 -1.8404 13 N :fyzz 0.0650 -0.4581 0.6135 1.2783 0.0000 -1.3627 -1.1164 14 N :g500 -0.0011 0.0086 -0.0387 0.0202 0.0032 0.0675 -0.0280 15 N :g500 -0.0011 0.0086 -0.0387 0.0202 -0.0011 0.0675 -0.0280 16 N :g500 -0.0016 0.0115 -0.0718 0.0598 0.0000 0.1517 -0.0819 Orbital 8 9 10 1 N :py 0.0048 1.7364 0.0000 2 N :py 0.0597 -0.2976 -0.0000 3 N :py -2.1221 -0.4876 -0.0000 4 N :py -0.5273 0.2022 -0.0000 5 N :dyz 0.2122 -0.6646 0.0000 6 N :dyz 0.2660 2.2910 -0.0000 7 N :dyz 1.8691 -1.5938 0.0000 8 N :fxxy -0.0135 -0.0075 -0.0473 9 N :fyyy -0.0135 -0.0075 0.0158 10 N :fyzz 0.0463 -0.1301 0.0000 11 N :fxxy 0.1288 0.0740 -0.0612 12 N :fyyy 0.1288 0.0740 0.0204 13 N :fyzz -1.1567 0.9682 -0.0000 14 N :g500 0.1224 -0.1434 0.4830 15 N :g500 0.1224 -0.1434 -0.1610 16 N :g500 0.1516 -0.6232 0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1597 -0.2726 0.0563 0.0000 1.2453 -0.5104 0.5480 2 N :dxy -0.7253 2.1000 -0.6146 -0.0000 -4.1758 1.0684 0.3326 3 N :dxy 1.0961 -0.9447 -0.3539 0.0000 0.7545 0.0335 0.0172 4 N :fxyz 0.0077 -0.0360 -0.0918 -0.0000 0.2711 0.8008 0.2024 5 N :fxyz -0.0420 0.4315 1.1829 0.0000 -0.6688 -0.5594 0.3727 6 N :g500 0.0641 -0.1248 0.0243 0.2074 0.3462 -0.0761 -0.0514 7 N :g500 0.0641 -0.1248 0.0243 -0.2074 0.3462 -0.0761 -0.0514 8 N :g500 0.0718 -0.1596 0.0165 0.0000 0.9198 -0.1185 -0.5613 Orbital 8 1 N :dxy -3.4908 2 N :dxy 18.1493 3 N :dxy -1.2122 4 N :fxyz 0.0326 5 N :fxyz -0.3482 6 N :g500 -1.9623 7 N :g500 -1.9623 8 N :g500 -1.7420 Total CPU time used in SIRIUS : 0.59 seconds Total wall time used in SIRIUS : 0.27 seconds Date and time (Linux) : Sat Jan 25 09:21:21 2020 Host name : nazare021.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7058 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7034 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 : -109.3868918783408333 Iter. 1: Coupled cluster CC2 energy : -109.3864581393160194 Iter. 2: Coupled cluster CC2 energy : -109.3947043959518624 Iter. 3: Coupled cluster CC2 energy : -109.3962842132404774 Iter. 4: Coupled cluster CC2 energy : -109.3961971270731510 Iter. 5: Coupled cluster CC2 energy : -109.3961943096915803 Iter. 6: Coupled cluster CC2 energy : -109.3961973822997322 Iter. 7: Coupled cluster CC2 energy : -109.3961974222100366 Iter. 8: Coupled cluster CC2 energy : -109.3961973691138923 Iter. 9: Coupled cluster CC2 energy : -109.3961973326430694 Iter. 10: Coupled cluster CC2 energy : -109.3961973372717580 CC2 energy converged to within 0.10D-07 is -109.396197337272 Final 2-norm of the CC vector function: 2.42381515D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9670813572 Total MP2 energy: -109.3868918783 Total CC2 energy: -109.3961973373 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5722175726 15.5708322210 2 0.6753665158 18.3776577431 3 0.6823358251 18.5673022958 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.823979764625022 @@ 1 2 -108.720830821502688 @@ 1 3 -108.713861512217875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1448 % Double Excitation Contribution : 5.8552 % ||T1||/||T2|| : 4.0099 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 | | 0.956252 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.105342 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.105342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194057 Printed all double excitations greater than 0.048395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5572 % Double Excitation Contribution : 4.4428 % ||T1||/||T2|| : 4.6377 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 | | 0.789392 | | 2 2 | 1 1 | 55 | | -0.377450 | | 3 3 | 1 1 | 70 | | -0.377450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.047926 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.079247 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.079247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195507 Printed all double excitations greater than 0.042156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9493 % Double Excitation Contribution : 3.0507 % ||T1||/||T2|| : 5.6373 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 | | 0.692880 | | 3 3 | 1 1 | 70 | | -0.692880 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 55 55 | 1540 | -0.040927 | | 3 3 3 3 | 1 1 1 1 | 70 70 | 2485 | 0.040927 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.050344 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.050344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.196926 Printed all double excitations greater than 0.034933 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5381020298 14.6425010781 2 0.6589966685 17.9322115389 3 0.6670849276 18.1523042650 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.858095307431611 @@ 1 2 -108.737200668799531 @@ 1 3 -108.729112409693911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1732 % Double Excitation Contribution (+/-): 0.6432 % / 1.1836 % ||T1||/||T2|| : 7.3309 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 | | 0.967357 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.037085 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.037085 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049576 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.198165 Printed all double excitations greater than 0.027032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8638 % Double Excitation Contribution (+/-): 0.4398 % / 0.6965 % ||T1||/||T2|| : 9.3279 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 | | 0.506252 | | 2 2 | 1 1 | 55 | | 0.534153 | | 3 3 | 1 1 | 70 | | 0.534153 | | 5 5 | 1 1 | 85 | | 0.351076 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.021913 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.021632 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.021632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198861 Printed all double excitations greater than 0.021319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5656 % Double Excitation Contribution (+/-): 0.4822 % / 0.9523 % ||T1||/||T2|| : 8.2894 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 | | 0.778475 | | 2 2 | 1 1 | 55 | | -0.407129 | | 3 3 | 1 1 | 70 | | -0.407129 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 2 1 1 | 66 32 | (+) 8505 | -0.030117 | | 7 1 5 3 | 1 2 1 1 | 66 40 | (+) 11834 | -0.030117 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.037579 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.037579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198560 Printed all double excitations greater than 0.023954 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5017118372 13.6522735641 2 0.6135695542 16.6960768802 3 0.6323948821 17.2083401080 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.894485500094760 @@ 2 2 -108.782627783022804 @@ 2 3 -108.763802455216677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4240 % Double Excitation Contribution : 8.5760 % ||T1||/||T2|| : 3.2650 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 | | 0.935448 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.129756 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.064886 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.162023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191232 Printed all double excitations greater than 0.058570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6877 % Double Excitation Contribution : 3.3123 % ||T1||/||T2|| : 5.4029 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 | | 0.951344 | | 2 1 | 1 2 | 16 | | 0.209053 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.068358 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.049777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5002 % Double Excitation Contribution : 5.4998 % ||T1||/||T2|| : 4.1452 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 | | 0.221933 | | 2 1 | 1 2 | 16 | | -0.938903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.055707 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.096400 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.097489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046903 ******************************************************************************* -------------------------- 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. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4110611850 11.1855438401 2 0.5928344627 16.1318463383 3 0.6304874081 17.1564351012 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.985136152226573 @@ 2 2 -108.803362874539332 @@ 2 3 -108.765709929177490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2121 % Double Excitation Contribution (+/-): 0.4602 % / 1.3276 % ||T1||/||T2|| : 7.4117 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 | | 0.963650 | | 6 5 | 2 1 | 67 | | 0.206615 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.042547 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.057541 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.042750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9041 % Double Excitation Contribution (+/-): 0.3642 % / 0.7317 % ||T1||/||T2|| : 9.5000 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 | | 0.897719 | | 2 1 | 1 2 | 16 | | 0.382958 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022827 | | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.024805 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.021539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1004 % Double Excitation Contribution (+/-): 0.5633 % / 1.3363 % ||T1||/||T2|| : 7.1863 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 | | 0.379916 | | 2 1 | 1 2 | 16 | | -0.905932 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.030906 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.034899 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.046321 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.045312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027565 ******************************************************************************* -------------------------- 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. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5017118372 13.6522735641 2 0.6135695542 16.6960768802 3 0.6323948821 17.2083401080 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.894485500094760 @@ 3 2 -108.782627783022832 @@ 3 3 -108.763802455217018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4240 % Double Excitation Contribution : 8.5760 % ||T1||/||T2|| : 3.2650 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 | | 0.935448 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.162023 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.064886 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.129756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191232 Printed all double excitations greater than 0.058570 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6877 % Double Excitation Contribution : 3.3123 % ||T1||/||T2|| : 5.4029 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 | | 0.951344 | | 3 1 | 1 2 | 16 | | 0.209053 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.049777 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.068358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036399 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5002 % Double Excitation Contribution : 5.4998 % ||T1||/||T2|| : 4.1452 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 | | 0.221933 | | 3 1 | 1 2 | 16 | | -0.938903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.055707 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.097489 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.096400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.194422 Printed all double excitations greater than 0.046903 ******************************************************************************* -------------------------- 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. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4110611850 11.1855438401 2 0.5928344627 16.1318463383 3 0.6304874081 17.1564351012 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.985136152226559 @@ 3 2 -108.803362874539403 @@ 3 3 -108.765709929177788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2121 % Double Excitation Contribution (+/-): 0.4602 % / 1.3276 % ||T1||/||T2|| : 7.4117 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 | | 0.963650 | | 7 5 | 2 1 | 67 | | 0.206615 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.042750 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.057541 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.042547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198204 Printed all double excitations greater than 0.026742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9041 % Double Excitation Contribution (+/-): 0.3642 % / 0.7317 % ||T1||/||T2|| : 9.5000 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 | | 0.897719 | | 3 1 | 1 2 | 16 | | 0.382958 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022827 | | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.024805 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.021539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198901 Printed all double excitations greater than 0.020937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1004 % Double Excitation Contribution (+/-): 0.5633 % / 1.3363 % ||T1||/||T2|| : 7.1863 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 | | 0.379916 | | 3 1 | 1 2 | 16 | | -0.905932 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.030906 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.034899 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.045312 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.046321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027565 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 17 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 0.6823360495 18.5673084040 2 0.6875845773 18.7101281091 3 0.9642919419 26.2397185227 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.713861287743867 @@ 4 2 -108.708612759994296 @@ 4 3 -108.431905395332919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.5673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4592 % Double Excitation Contribution : 3.5408 % ||T1||/||T2|| : 5.2194 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 | | 0.691126 | | 3 2 | 1 1 | 17 | | 0.691126 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.041508 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040144 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040144 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.041508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196427 Printed all double excitations greater than 0.037634 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7016 % Double Excitation Contribution : 3.2984 % ||T1||/||T2|| : 5.4146 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 | | 0.692044 | | 3 2 | 1 1 | 17 | | -0.692044 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.037100 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.037100 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.037100 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.037100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036323 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5709 % Double Excitation Contribution : 5.4291 % ||T1||/||T2|| : 4.1736 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 | | 0.971478 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.057968 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.094403 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.094403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.194495 Printed all double excitations greater than 0.046601 ******************************************************************************* -------------------------- 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. 32 Start vector guessed from diagonal ... selected element no. 17 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 0.6758064914 18.3896300893 2 0.6879920126 18.7212149873 3 0.9596849410 26.1143556488 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.720390845864529 @@ 4 2 -108.708205324706768 @@ 4 3 -108.436512396318548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0305 % Double Excitation Contribution (+/-): 0.2277 % / 0.7418 % ||T1||/||T2|| : 10.1068 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 | | 0.699533 | | 3 2 | 1 1 | 17 | | 0.699533 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 17 1 | (-) 17 | -0.003952 | | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004024 | | 3 2 1 1 | 1 2 1 2 | 1 17 | (-) 1297 | 0.003952 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004024 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006152 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004884 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006763 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.004071 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004684 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010548 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.004459 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008235 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004884 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006763 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.004071 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006152 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004714 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.008284 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | 0.009454 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | 0.008284 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004714 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006231 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010456 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004684 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010548 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008235 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004459 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006231 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.010456 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | -0.004798 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004466 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005015 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006507 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004217 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016916 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.004607 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.007874 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016225 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010228 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.008418 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.007853 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.011644 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.009255 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.010051 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.007013 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.008178 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.008135 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.011194 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.007376 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004509 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (-) 8442 | 0.004068 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.004798 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004466 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005015 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006507 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004217 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016225 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008418 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.007853 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.011644 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009255 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010051 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016916 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004607 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.007874 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007013 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008178 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008135 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011194 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.007376 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004509 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (-) 10122 | 0.004068 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010228 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005874 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008869 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004711 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005874 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008869 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | 0.004711 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.009844 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.010126 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005831 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.017064 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005277 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005636 | | 7 5 2 1 | 9 6 1 2 | 25 34 | (-) 21371 | 0.003984 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004236 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | 0.005501 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | -0.005385 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005054 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.007900 | | 4 5 5 1 | 2 6 1 2 | 50 34 | (-) 21396 | -0.003975 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.014103 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004697 | | 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | -0.004645 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.007900 | | 8 6 1 2 | 2 12 1 1 | 2 68 | (-) 23252 | -0.003975 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.014103 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004697 | | 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004645 | | 7 6 2 2 | 1 11 1 1 | 17 67 | (-) 23211 | 0.003984 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004236 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.005501 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.005385 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.009844 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005831 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.010126 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.017064 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005277 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005636 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | -0.005054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199028 Printed all double excitations greater than 0.003938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9168 % Double Excitation Contribution (+/-): 0.2376 % / 0.8455 % ||T1||/||T2|| : 9.5563 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 | | 0.699973 | | 3 2 | 1 1 | 17 | | -0.699973 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006518 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006238 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006238 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.004781 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010699 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.004498 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.008429 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006238 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006238 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | 0.004764 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.009685 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005713 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | 0.004764 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005713 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.004764 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.004895 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | -0.006641 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.004895 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004764 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006290 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.010585 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004781 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010699 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008429 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.004498 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.006290 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.010585 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (+) 8354 | 0.004853 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004517 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005074 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006570 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004250 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019468 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.004656 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008068 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.018079 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011460 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.008142 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.008007 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.011833 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.009333 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.010166 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.007074 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.008256 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.008233 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.011331 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.007444 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004548 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (+) 10034 | -0.004853 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004517 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005074 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006570 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004250 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018079 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.008142 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.008007 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.011833 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.009333 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.010166 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019468 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.004656 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008068 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.007074 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.008256 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.008233 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.011331 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.007444 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004548 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011460 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005918 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008998 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004757 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005918 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.008998 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004757 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.011967 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.011349 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | 0.008868 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.019101 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.005882 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.006434 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | -0.004296 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (+) 21484 | -0.005529 | | 7 5 2 1 | 10 8 1 2 | 26 36 | (-) 21484 | 0.005424 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | 0.005782 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.007993 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.014230 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004717 | | 4 5 5 1 | 7 10 1 2 | 55 38 | (-) 21625 | 0.004622 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.007993 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.014230 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004717 | | 8 6 1 2 | 7 16 1 1 | 7 72 | (-) 23481 | -0.004622 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004296 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (+) 23324 | 0.005529 | | 7 6 2 2 | 2 13 1 1 | 18 69 | (-) 23324 | -0.005424 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.011967 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.008868 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.011349 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.019101 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005882 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.006434 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | -0.005782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.004163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2599 % Double Excitation Contribution (+/-): 0.5387 % / 1.2015 % ||T1||/||T2|| : 7.5144 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 | | 0.988460 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.035961 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.035961 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.047308 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.047308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.198252 Printed all double excitations greater than 0.026383 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3617849515 9.8446693159 2 0.5376949110 14.6314228118 3 0.5833055277 15.8725508266 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.034412385800877 @@ 5 2 -108.858502426240335 @@ 5 3 -108.812891809550308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6304 % Double Excitation Contribution : 2.3696 % ||T1||/||T2|| : 6.4188 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 | | -0.684847 | | 7 3 | 1 1 | 73 | | 0.684847 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032019 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.030968 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032019 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.030968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0269 % Double Excitation Contribution : 2.9731 % ||T1||/||T2|| : 5.7127 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 | | 0.256728 | | 6 2 | 1 1 | 57 | | 0.643801 | | 7 3 | 1 1 | 73 | | 0.643801 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 2 2 2 | 56 29 | 3276 | 0.010049 | | 5 1 1 1 | 25 3 2 2 | 53 30 | 3388 | 0.010308 | | 7 1 3 1 | 9 3 1 2 | 81 30 | 3416 | -0.011025 | | 1 1 5 1 | 8 3 1 2 | 96 30 | 3431 | -0.011025 | | 1 1 5 1 | 24 3 1 2 | 112 30 | 3447 | -0.007410 | | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.007770 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.032084 | | 5 2 1 2 | 6 2 1 1 | 6 56 | 6331 | -0.014298 | | 5 2 1 2 | 18 2 1 1 | 18 56 | 6343 | -0.025620 | | 5 2 1 2 | 21 2 1 1 | 21 56 | 6346 | -0.011210 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.013844 | | 5 2 1 2 | 6 2 2 1 | 34 56 | 6359 | -0.020817 | | 5 2 1 2 | 1 3 1 1 | 1 57 | 6441 | -0.015900 | | 5 2 1 2 | 14 3 1 1 | 14 57 | 6454 | 0.019620 | | 5 2 1 2 | 16 3 1 1 | 16 57 | 6456 | -0.013286 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.009936 | | 5 2 1 2 | 2 3 2 1 | 30 57 | 6470 | -0.007364 | | 5 2 1 2 | 11 4 1 1 | 11 58 | 6566 | 0.007639 | | 6 2 2 2 | 7 1 1 1 | 63 55 | 6273 | 0.008943 | | 6 2 2 2 | 4 2 1 1 | 60 56 | 6385 | 0.009779 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.021394 | | 7 2 3 2 | 16 2 1 1 | 88 56 | 6413 | 0.008743 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | 0.020642 | | 1 2 5 2 | 3 1 1 1 | 91 55 | 6301 | -0.011454 | | 1 2 5 2 | 3 2 1 1 | 91 56 | 6416 | -0.009191 | | 1 2 5 2 | 26 2 1 1 | 114 56 | 6439 | 0.024716 | | 1 2 5 2 | 23 3 1 1 | 111 57 | 6551 | 0.009716 | | 1 2 5 2 | 25 3 1 1 | 113 57 | 6553 | -0.008101 | | 1 2 5 2 | 20 4 1 1 | 108 58 | 6663 | 0.007659 | | 1 2 5 2 | 22 4 1 1 | 110 58 | 6665 | -0.009085 | | 5 3 1 3 | 15 2 1 1 | 15 71 | 8065 | 0.008943 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | 0.020642 | | 5 3 1 3 | 15 2 2 1 | 43 71 | 8093 | -0.011454 | | 5 3 1 3 | 12 3 1 1 | 12 72 | 8177 | 0.009779 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.021394 | | 5 3 1 3 | 12 3 2 1 | 40 72 | 8205 | 0.008743 | | 5 3 1 3 | 15 3 2 1 | 43 72 | 8208 | -0.009191 | | 6 3 2 3 | 14 2 1 1 | 70 71 | 8120 | -0.025620 | | 6 3 2 3 | 10 3 1 1 | 66 72 | 8231 | 0.019620 | | 6 3 2 3 | 12 3 1 1 | 68 72 | 8233 | -0.013286 | | 6 3 2 3 | 7 4 1 1 | 63 73 | 8343 | 0.007639 | | 7 3 3 3 | 1 2 1 1 | 73 71 | 8123 | -0.011210 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.007770 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.032084 | | 7 3 3 3 | 16 2 1 1 | 88 71 | 8138 | -0.014298 | | 7 3 3 3 | 9 3 1 1 | 81 72 | 8246 | 0.024716 | | 7 3 3 3 | 11 3 1 1 | 83 72 | 8248 | -0.015900 | | 7 3 3 3 | 6 4 1 1 | 78 73 | 8358 | 0.009716 | | 7 3 3 3 | 8 4 1 1 | 80 73 | 8360 | -0.008101 | | 7 3 3 3 | 3 5 1 1 | 75 74 | 8470 | 0.007659 | | 7 3 3 3 | 5 5 1 1 | 77 74 | 8472 | -0.009085 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.013844 | | 1 3 5 3 | 13 2 1 1 | 101 71 | 8151 | -0.020817 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.009936 | | 1 3 5 3 | 9 3 1 1 | 97 72 | 8262 | -0.007364 | | 5 5 1 5 | 21 3 1 1 | 21 87 | 9911 | -0.013232 | | 5 5 1 5 | 22 3 1 1 | 22 87 | 9912 | 0.007617 | | 5 5 1 5 | 23 3 1 1 | 23 87 | 9913 | 0.009417 | | 5 5 1 5 | 8 3 2 1 | 36 87 | 9926 | -0.013232 | | 5 5 1 5 | 9 3 2 1 | 37 87 | 9927 | 0.007617 | | 5 5 1 5 | 10 3 2 1 | 38 87 | 9928 | 0.009417 | | 5 5 1 5 | 24 3 2 1 | 52 87 | 9942 | 0.008052 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | -0.018455 | | 6 2 1 1 | 1 1 1 1 | 1 1 | 12881 | -0.007002 | | 6 2 1 1 | 1 1 2 1 | 17 1 | 12897 | 0.008445 | | 6 2 1 1 | 4 1 2 1 | 20 1 | 12900 | 0.008717 | | 5 2 2 1 | 1 1 1 1 | 33 1 | 12913 | 0.008597 | | 5 2 2 1 | 26 1 1 1 | 58 1 | 12938 | 0.008597 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.029367 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.033113 | | 8 2 3 1 | 7 1 1 1 | 67 1 | 12947 | 0.010044 | | 5 1 2 2 | 18 2 1 1 | 50 32 | 15503 | -0.007058 | | 5 1 2 2 | 16 4 1 1 | 48 34 | 15667 | 0.007664 | | 5 1 2 2 | 14 5 1 1 | 46 35 | 15748 | -0.012114 | | 2 1 5 2 | 5 4 1 1 | 73 34 | 15692 | 0.007664 | | 2 1 5 2 | 3 5 1 1 | 71 35 | 15773 | -0.007035 | | 6 4 1 3 | 5 3 2 1 | 21 60 | 17798 | -0.012114 | | 2 4 5 3 | 11 2 1 1 | 79 59 | 17773 | -0.007035 | | 6 6 1 5 | 13 3 1 1 | 13 68 | 18454 | -0.010168 | | 6 6 1 5 | 11 4 1 1 | 11 69 | 18535 | 0.007800 | | 7 3 1 1 | 1 1 1 1 | 1 1 | 19604 | -0.007002 | | 7 3 1 1 | 1 1 2 1 | 17 1 | 19620 | 0.008445 | | 7 3 1 1 | 4 1 2 1 | 20 1 | 19623 | 0.008717 | | 7 3 1 1 | 15 1 2 1 | 31 1 | 19634 | 0.008597 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.029367 | | 5 3 3 1 | 1 1 1 1 | 41 1 | 19644 | -0.008597 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.033113 | | 5 3 3 1 | 27 1 1 1 | 67 1 | 19670 | 0.010044 | | 5 4 3 2 | 10 2 1 1 | 50 32 | 22226 | -0.012114 | | 5 4 3 2 | 20 2 1 1 | 60 32 | 22236 | 0.007035 | | 7 1 1 3 | 14 4 2 1 | 30 42 | 23036 | 0.007664 | | 7 1 1 3 | 12 5 2 1 | 28 43 | 23117 | 0.007035 | | 8 1 2 3 | 8 4 1 1 | 40 42 | 23046 | -0.007664 | | 8 1 2 3 | 6 5 1 1 | 38 43 | 23127 | -0.012114 | | 5 1 3 3 | 2 2 1 1 | 42 40 | 22882 | -0.007058 | | 7 7 1 5 | 13 3 1 1 | 13 68 | 25177 | -0.010168 | | 7 7 1 5 | 11 4 1 1 | 11 69 | 25258 | 0.007800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.197004 Printed all double excitations greater than 0.006897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0488 % Double Excitation Contribution : 5.9512 % ||T1||/||T2|| : 3.9754 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 | | 0.959237 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.056884 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.049168 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.102756 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.102756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.193958 Printed all double excitations greater than 0.048790 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2618768004 7.1260302317 2 0.3028796294 8.2417739651 3 0.5662047885 15.4072160408 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.134320536859079 @@ 5 2 -109.093317707867811 @@ 5 3 -108.829992548793484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4791 % Double Excitation Contribution (+/-): 0.1675 % / 0.3534 % ||T1||/||T2|| : 13.8196 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 | | 0.679095 | | 7 3 | 1 1 | 73 | | 0.679095 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003058 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003167 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003058 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003167 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003976 | | 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | -0.003020 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003461 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.003976 | | 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | -0.003020 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003461 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011021 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.004102 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007224 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009077 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.004378 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006593 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.002912 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003631 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003041 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004330 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003041 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004330 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003391 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009077 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009408 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.004378 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004898 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006593 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006749 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005631 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003738 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003337 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003128 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005605 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011021 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.004102 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007224 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.002912 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003631 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003200 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003000 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003200 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003000 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002943 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003087 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003586 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003700 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004954 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003171 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004954 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003171 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007820 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003909 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004057 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007820 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003909 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004057 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004065 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.004592 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005038 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003529 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004227 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.007619 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007728 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005648 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.002967 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.007728 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005648 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006423 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003804 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003382 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003166 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.002943 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003087 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.003586 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003700 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007820 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.003909 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003171 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004954 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003171 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004057 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007820 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003909 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004057 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004065 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004954 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.007728 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005648 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005038 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003529 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006423 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.002967 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003804 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003382 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004227 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007619 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.007728 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005648 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.004592 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003166 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003041 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003041 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003391 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009408 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004898 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005605 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006749 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005631 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003738 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003337 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.002887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4472 % Double Excitation Contribution (+/-): 0.1334 % / 0.4194 % ||T1||/||T2|| : 13.4127 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 | | 0.683840 | | 7 3 | 1 1 | 73 | | -0.683840 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003085 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003085 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004269 | | 7 1 3 1 | 2 5 1 2 | 74 32 | (-) 3639 | -0.002983 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003428 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004269 | | 1 1 5 1 | 1 5 1 2 | 89 32 | (-) 3654 | 0.002983 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003428 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011339 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.004268 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007359 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.003417 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011254 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005361 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006533 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003746 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008049 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006512 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003456 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004364 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003880 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003340 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003853 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003120 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004020 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003018 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003120 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004020 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.008314 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.003417 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.005662 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011254 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006843 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005361 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008049 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003222 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006512 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004364 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003880 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003340 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003853 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006533 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011339 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.004268 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007359 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003018 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003746 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003456 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.002995 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003156 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.003613 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003758 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004647 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003103 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.007786 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004001 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004050 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003747 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004229 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003013 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.005253 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005239 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003547 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.004424 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004398 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.008293 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.002989 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003078 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.007416 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005526 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003154 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003148 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.002995 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003156 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.003613 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003758 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003747 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004647 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003103 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007786 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004001 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004050 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004229 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003013 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003154 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005239 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003547 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.004424 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003078 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004398 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008293 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.002989 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.007416 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005526 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005253 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003148 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004211 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003803 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.004028 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003877 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003921 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003054 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004211 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003803 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008314 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.005662 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006843 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.004028 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003222 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003877 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003921 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1106 % Double Excitation Contribution (+/-): 0.6506 % / 1.2389 % ||T1||/||T2|| : 7.2060 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 | | 0.968123 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.049584 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.049584 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.035947 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.035947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198102 Printed all double excitations greater than 0.027491 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3176192818 8.6428603105 2 0.6528251923 17.7642771298 3 0.7585993491 20.6425383489 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.078578055437433 @@ 6 2 -108.743372144965150 @@ 6 3 -108.637597988203126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9924 % Double Excitation Contribution : 5.0076 % ||T1||/||T2|| : 4.3554 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 | | 0.953680 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.053823 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.114138 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.092386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194928 Printed all double excitations greater than 0.044755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3812 % Double Excitation Contribution : 3.6188 % ||T1||/||T2|| : 5.1608 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 | | 0.970714 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.044921 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.039025 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.052611 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.051900 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.046568 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.058977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0152 % Double Excitation Contribution : 6.9848 % ||T1||/||T2|| : 3.6492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 2 2 | 18 | | 0.930740 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | 0.098989 | | 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.100737 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.070945 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.062284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052858 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2740822532 7.4581574972 2 0.6400410313 17.4164024126 3 0.7507584158 20.4291757019 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.122115084061903 @@ 6 2 -108.756156305980397 @@ 6 3 -108.645438921445958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7205 % Double Excitation Contribution (+/-): 0.3828 % / 0.8967 % ||T1||/||T2|| : 8.7837 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 | | 0.969122 | | 6 1 | 2 2 | 18 | | 0.205868 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033782 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044895 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.033644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8676 % Double Excitation Contribution (+/-): 0.3366 % / 0.7957 % ||T1||/||T2|| : 9.3440 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 | | 0.965597 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.025462 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.022608 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.028636 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.024093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4304 % Double Excitation Contribution (+/-): 0.4566 % / 1.1130 % ||T1||/||T2|| : 7.9190 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 | | -0.460556 | | 6 1 | 2 2 | 18 | | 0.843026 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 11 1 1 | 3 41 | (+) 4603 | 0.029633 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.033250 | | 5 1 1 2 | 6 22 2 1 | 34 52 | (-) 5899 | 0.034126 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | -0.026862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025057 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3176192818 8.6428603105 2 0.6528251923 17.7642771298 3 0.7585993491 20.6425383489 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.078578055437418 @@ 7 2 -108.743372144965178 @@ 7 3 -108.637597988203112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9924 % Double Excitation Contribution : 5.0076 % ||T1||/||T2|| : 4.3554 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 | | 0.953680 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.053823 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.092386 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.114138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194928 Printed all double excitations greater than 0.044755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3812 % Double Excitation Contribution : 3.6188 % ||T1||/||T2|| : 5.1608 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 | | 0.970714 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.044921 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.039025 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.046568 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.052611 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.058977 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.051900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0152 % Double Excitation Contribution : 6.9848 % ||T1||/||T2|| : 3.6492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 2 2 | 18 | | 0.930740 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.100737 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | 0.098989 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.062284 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.070945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.192889 Printed all double excitations greater than 0.052858 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2740822532 7.4581574972 2 0.6400410313 17.4164024126 3 0.7507584158 20.4291757019 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.122115084061903 @@ 7 2 -108.756156305980412 @@ 7 3 -108.645438921446001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7205 % Double Excitation Contribution (+/-): 0.3828 % / 0.8967 % ||T1||/||T2|| : 8.7837 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 | | 0.969122 | | 7 1 | 2 2 | 18 | | 0.205868 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.033644 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044895 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198716 Printed all double excitations greater than 0.022623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8676 % Double Excitation Contribution (+/-): 0.3366 % / 0.7957 % ||T1||/||T2|| : 9.3440 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 | | 0.965597 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.022608 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.024093 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.025462 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.028636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4304 % Double Excitation Contribution (+/-): 0.4566 % / 1.1130 % ||T1||/||T2|| : 7.9190 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 | | -0.460556 | | 7 1 | 2 2 | 18 | | 0.843026 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 41 | (-) 4603 | 0.034126 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (+) 5899 | 0.029633 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.033250 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | -0.026862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025057 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3402786986 9.2594544051 2 0.3617849748 9.8446699518 3 0.8218189797 22.3628320066 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.055918638708292 @@ 8 2 -109.034412362430800 @@ 8 3 -108.574378357608893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9934 % Double Excitation Contribution : 2.0066 % ||T1||/||T2|| : 6.9883 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 | | 0.683183 | | 7 2 | 1 1 | 17 | | -0.683179 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.005707 | | 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | -0.006110 | | 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.005706 | | 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | 0.006111 | | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008781 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008781 | | 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | 0.005952 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006831 | | 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | -0.005952 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006831 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.007724 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.016035 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.015304 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012649 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008144 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008830 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008142 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006932 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007989 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011812 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019914 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013151 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008144 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010153 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008000 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006154 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009215 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.005771 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007955 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.016036 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.015304 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012649 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008144 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008830 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008000 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006154 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008141 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006932 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007989 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009216 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.005770 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007955 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.007725 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011810 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019913 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013150 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008144 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010152 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006123 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006450 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007502 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007720 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016557 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.008179 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006454 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.010424 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.006454 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.008370 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.016557 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.008179 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.008370 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008841 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006386 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.005827 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.010424 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.008853 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.008852 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.016159 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016158 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011460 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011459 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006509 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006123 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006451 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007501 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007719 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.010423 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.006454 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.010423 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006454 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.016557 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.008179 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.008370 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016557 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.008180 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.008370 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008839 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006387 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.005826 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016159 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.008852 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.008852 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.016159 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011459 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011459 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006510 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.007725 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008144 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006027 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.006264 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006776 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010619 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006742 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.005876 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.006064 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008144 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007712 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008000 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008473 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.005890 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006138 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007377 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.006154 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.009259 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.010873 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.009546 | | 4 1 5 1 | 7 10 1 2 | 55 37 | 21727 | -0.005709 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.007724 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008144 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.009258 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.010874 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006744 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.009543 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006778 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.006064 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008144 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006027 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007713 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008000 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008472 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.005889 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006140 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007376 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.006154 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.006265 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010617 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.005875 | | 8 3 1 3 | 6 1 2 1 | 14 70 | 23534 | 0.005708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.197983 Printed all double excitations greater than 0.005666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6304 % Double Excitation Contribution : 2.3696 % ||T1||/||T2|| : 6.4189 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 | | 0.684847 | | 7 2 | 1 1 | 17 | | 0.684847 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032018 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.030968 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032018 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.030968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8908 % Double Excitation Contribution : 4.1092 % ||T1||/||T2|| : 4.8307 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 | | 0.676345 | | 7 2 | 2 1 | 18 | | 0.676558 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.046523 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.046537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195848 Printed all double excitations greater than 0.040542 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3028792105 8.2417625670 2 0.3391621874 9.2290725903 3 0.8149050753 22.1746950982 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.093318126738339 @@ 8 2 -109.057035149892968 @@ 8 3 -108.581292261989248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4472 % Double Excitation Contribution (+/-): 0.1334 % / 0.4194 % ||T1||/||T2|| : 13.4126 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 | | 0.683845 | | 7 2 | 1 1 | 17 | | 0.683835 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003086 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003086 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004269 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004269 | | 5 4 1 1 | 20 8 1 2 | 20 16 | (-) 1745 | -0.002983 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003429 | | 5 4 1 1 | 7 8 2 2 | 35 16 | (-) 1760 | -0.002983 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003429 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003121 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006676 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007106 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005896 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003898 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004445 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003153 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004064 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.008074 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008416 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006825 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004772 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003313 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003259 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006678 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007107 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005896 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003898 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004446 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003222 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003153 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004064 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003313 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003259 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003121 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008312 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.008072 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.005661 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008415 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006844 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006824 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004772 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.002996 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003156 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.003614 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003758 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007787 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004002 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003103 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004050 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003747 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004229 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003014 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004647 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005253 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005240 | | 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003548 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004425 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003155 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004398 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008293 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.002989 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003878 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003077 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.007415 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005526 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003148 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.002995 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003156 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003613 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003759 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004647 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003103 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003747 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007787 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004002 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004050 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004229 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003014 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.007415 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005240 | | 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003548 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004425 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003077 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004399 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.008294 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.002989 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003155 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003878 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005526 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.005253 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003149 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004211 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003803 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003022 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005008 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003242 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004028 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003746 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003921 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004018 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003455 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003055 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005682 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.003963 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003328 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004211 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003803 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006844 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004028 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005678 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003964 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003242 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003329 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003746 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003921 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004019 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003456 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003055 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.008311 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.005662 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003023 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005010 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2691 % Double Excitation Contribution (+/-): 0.1648 % / 0.5661 % ||T1||/||T2|| : 11.6541 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 | | -0.687496 | | 7 2 | 1 1 | 17 | | 0.687527 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004417 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004417 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003440 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | -0.003439 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.004443 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.003885 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.004552 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.008650 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005703 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.004227 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.005798 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004814 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.009472 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.009064 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007292 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.005333 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | 0.004102 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.004024 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004554 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008651 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005703 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.004227 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | -0.004102 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.004024 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005798 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003713 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004814 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.004443 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.003885 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.008472 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009469 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.006865 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.009063 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007418 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.007292 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.005333 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.003773 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003883 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.003946 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.003767 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.003946 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.015656 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.003824 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008892 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.015452 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005228 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | 0.004622 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.005356 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005322 | | 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003508 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005794 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004407 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008510 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004102 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005794 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.003773 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003883 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003766 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003946 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.015656 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | -0.003825 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.003946 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.015452 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005228 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.004622 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.005322 | | 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | -0.003508 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005794 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004407 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008509 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | 0.004102 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005794 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005358 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004443 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003885 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004516 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006494 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004199 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003546 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003876 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004024 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004259 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003706 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006044 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004103 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003636 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004443 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003885 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007418 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.006043 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004103 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004199 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.003634 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.003876 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.004024 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004258 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003706 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.008474 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.006866 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004516 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.006492 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.003713 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.199268 Printed all double excitations greater than 0.003420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7676 % Double Excitation Contribution (+/-): 0.3011 % / 0.9312 % ||T1||/||T2|| : 8.9524 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 | | 0.679792 | | 7 2 | 2 1 | 18 | | 0.679748 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.005833 | | 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.005832 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.016179 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.005105 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.006442 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.019672 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006310 | | 1 3 5 2 | 1 11 1 1 | 89 27 | (+) 3079 | -0.004494 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006172 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.016179 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.005105 | | 5 2 1 3 | 5 4 2 1 | 33 35 | (+) 3943 | -0.004493 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.018848 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.006441 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.009345 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006173 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.019671 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006310 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006477 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.006014 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.008855 | | 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | 0.006049 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009358 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.004983 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.006915 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004983 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.011064 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.007468 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | 0.009074 | | 6 4 1 2 | 15 4 2 1 | 31 34 | (+) 8980 | -0.005154 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.005962 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | 0.005253 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.005576 | | 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | -0.006048 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.008855 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009359 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006915 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006476 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.011063 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.006015 | | 7 1 1 2 | 15 12 1 1 | 15 42 | (+) 16351 | -0.005154 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.006616 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.006100 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.005964 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | 0.005253 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.005575 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.007469 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | 0.009074 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.006207 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016628 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.007300 | | 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005568 | | 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006672 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.015470 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006507 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.005703 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.011999 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.007364 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.010618 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.005879 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.007728 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.011300 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.006467 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.009014 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009702 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.008806 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.010845 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.007357 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.007833 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.010905 | | 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | 0.007940 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.014812 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.017137 | | 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005586 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.007299 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.014810 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.006206 | | 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005570 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.009346 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006509 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.017140 | | 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005586 | | 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006674 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.005702 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.011997 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.007365 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.010620 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.005879 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.007728 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.011303 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.006466 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.009016 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009704 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.008807 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.010846 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.007358 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.007834 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.010905 | | 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | 0.007939 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016626 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.018852 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.015473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.004440 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 : -109.3961973372717580 Iter. 1: Coupled cluster CCSD energy : -109.3571997415592989 Iter. 2: Coupled cluster CCSD energy : -109.3703739883513038 Iter. 3: Coupled cluster CCSD energy : -109.3730170897649288 Iter. 4: Coupled cluster CCSD energy : -109.3739632177830003 Iter. 5: Coupled cluster CCSD energy : -109.3741087437663140 Iter. 6: Coupled cluster CCSD energy : -109.3741371948671315 Iter. 7: Coupled cluster CCSD energy : -109.3741439616128304 Iter. 8: Coupled cluster CCSD energy : -109.3741448504665215 Iter. 9: Coupled cluster CCSD energy : -109.3741447324137539 Iter. 10: Coupled cluster CCSD energy : -109.3741447901284971 Iter. 11: Coupled cluster CCSD energy : -109.3741447785548075 Iter. 12: Coupled cluster CCSD energy : -109.3741447894008587 Iter. 13: Coupled cluster CCSD energy : -109.3741447889847223 CCSD energy converged to within 0.10D-07 is -109.374144788985 Final 2-norm of the CC vector function: 2.51331083D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9670813572 Total RSTAR energy: -109.3961973373 Total CCSD energy: -109.3741447890 +--------------------------------------------+ ! 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 0.5809589226 15.8086964534 2 0.6571998001 17.8833162639 3 0.6617854773 18.0080988875 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.793185866372923 @@ 1 2 -108.716944988859893 @@ 1 3 -108.712359311679151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4634 % Double Excitation Contribution : 6.5366 % ||T1||/||T2|| : 3.7813 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 | | 0.948244 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.052709 | | 6 1 5 2 | 1 1 1 1 | 66 31 | 8504 | 0.053860 | | 7 1 5 3 | 1 1 1 1 | 66 39 | 11833 | 0.053860 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.092726 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.092726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.193353 Printed all double excitations greater than 0.051133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.5382 % Double Excitation Contribution : 47.4618 % ||T1||/||T2|| : 1.0521 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 | | 0.427914 | | 2 2 | 1 1 | 55 | | -0.367486 | | 3 3 | 1 1 | 70 | | -0.367486 | | 5 5 | 1 1 | 85 | | 0.248327 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.242137 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.142274 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.242137 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.142274 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.470376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.144967 Printed all double excitations greater than 0.137785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5928 % Double Excitation Contribution : 6.4072 % ||T1||/||T2|| : 3.8220 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 | | 0.679904 | | 3 3 | 1 1 | 70 | | -0.679904 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.086048 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.087733 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.086048 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.087733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193487 Printed all double excitations greater than 0.050625 -------------------------- 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 0.5450145256 14.8305996551 2 0.6478695842 17.6294281738 3 0.6670732041 18.1519852530 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.829130263421703 @@ 1 2 -108.726275204778517 @@ 1 3 -108.707071584883565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4146 % Double Excitation Contribution (+/-): 0.3678 % / 1.2176 % ||T1||/||T2|| : 7.8789 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 | | 0.959667 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.044799 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.044799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7812 % Double Excitation Contribution (+/-): 0.4600 % / 0.7589 % ||T1||/||T2|| : 9.0026 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 | | 0.665341 | | 3 3 | 1 1 | 70 | | 0.665341 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.026714 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.030960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022080 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3510 % Double Excitation Contribution (+/-): 0.2676 % / 1.3814 % ||T1||/||T2|| : 7.7229 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 | | 0.864893 | | 5 5 | 1 1 | 85 | | 0.412571 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.036316 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.036316 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.026783 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.026783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.198344 Printed all double excitations greater than 0.025683 ******************************************************************************* -------------------------- 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 0.4864463143 13.2368775549 2 0.6016333976 16.3712775344 3 0.6387869896 17.3822782026 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.887698474723564 @@ 2 2 -108.772511391428793 @@ 2 3 -108.735357799375208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1539 % Double Excitation Contribution : 16.8461 % ||T1||/||T2|| : 2.2217 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 | | 0.889975 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.143585 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.279257 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.131964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.182378 Printed all double excitations greater than 0.082088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9138 % Double Excitation Contribution : 4.0862 % ||T1||/||T2|| : 4.8448 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 | | 0.966664 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.064905 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045362 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5060 % Double Excitation Contribution : 6.4940 % ||T1||/||T2|| : 3.7946 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 | | -0.953257 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.064145 | | 1 1 2 1 | 4 22 1 1 | 34 22 | 1735 | 0.051130 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.059167 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.087429 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.085593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193397 Printed all double excitations greater than 0.050967 ******************************************************************************* -------------------------- 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 0.4048935121 11.0177129205 2 0.5824171892 15.8483779066 3 0.6290885639 17.1183706154 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.969251276934074 @@ 2 2 -108.791727599756001 @@ 2 3 -108.745056225047520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7786 % Double Excitation Contribution (+/-): 0.2377 % / 1.9836 % ||T1||/||T2|| : 6.6345 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 | | 0.959222 | | 6 5 | 2 1 | 67 | | 0.213584 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030881 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.077896 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.041709 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.041584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8980 % Double Excitation Contribution (+/-): 0.2576 % / 0.8444 % ||T1||/||T2|| : 9.4733 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 | | 0.949028 | | 2 1 | 1 2 | 16 | | 0.218105 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022428 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0747 % Double Excitation Contribution (+/-): 0.4640 % / 3.4613 % ||T1||/||T2|| : 4.9473 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 | | -0.951198 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.098835 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.043975 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.040810 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.070715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039625 ******************************************************************************* -------------------------- 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 0.4864463143 13.2368775549 2 0.6016333976 16.3712775344 3 0.6387869896 17.3822782026 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.887698474723592 @@ 3 2 -108.772511391428793 @@ 3 3 -108.735357799375308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1539 % Double Excitation Contribution : 16.8461 % ||T1||/||T2|| : 2.2217 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 | | 0.889975 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.279257 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.143585 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.131964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.182378 Printed all double excitations greater than 0.082088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9138 % Double Excitation Contribution : 4.0862 % ||T1||/||T2|| : 4.8448 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 | | 0.966664 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045362 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.064905 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.043476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195871 Printed all double excitations greater than 0.040429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5060 % Double Excitation Contribution : 6.4940 % ||T1||/||T2|| : 3.7946 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 | | -0.953257 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.064145 | | 1 1 3 1 | 11 22 1 1 | 49 22 | 1750 | 0.051130 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.059167 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.085593 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.087429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.193397 Printed all double excitations greater than 0.050967 ******************************************************************************* -------------------------- 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 0.4048935121 11.0177129205 2 0.5824171892 15.8483779066 3 0.6290885639 17.1183706154 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.969251276934102 @@ 3 2 -108.791727599756015 @@ 3 3 -108.745056225047605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7786 % Double Excitation Contribution (+/-): 0.2377 % / 1.9836 % ||T1||/||T2|| : 6.6345 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 | | 0.959222 | | 7 5 | 2 1 | 67 | | 0.213584 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.041709 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.077896 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030881 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.041584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197766 Printed all double excitations greater than 0.029809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8980 % Double Excitation Contribution (+/-): 0.2576 % / 0.8444 % ||T1||/||T2|| : 9.4733 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 | | 0.949028 | | 3 1 | 1 2 | 16 | | 0.218105 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022428 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.023844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0747 % Double Excitation Contribution (+/-): 0.4640 % / 3.4613 % ||T1||/||T2|| : 4.9473 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 | | -0.951198 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.098835 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.040810 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.043975 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.070715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039625 ******************************************************************************* -------------------------- 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 0.6617853913 18.0080965483 2 0.6698655000 18.2279674895 3 0.7675831475 20.8869999395 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.712359397646182 @@ 4 2 -108.704279288984637 @@ 4 3 -108.606561641491254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7906 % Double Excitation Contribution : 8.2094 % ||T1||/||T2|| : 3.3438 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 | | 0.673326 | | 3 2 | 1 1 | 17 | | 0.673326 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.097444 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.058229 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.073000 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.073000 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.097444 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.058229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.191615 Printed all double excitations greater than 0.057304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0454 % Double Excitation Contribution : 5.9546 % ||T1||/||T2|| : 3.9741 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 | | 0.681969 | | 3 2 | 1 1 | 17 | | -0.681969 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.061353 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.061353 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.061353 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.061353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048804 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0283 % Double Excitation Contribution : 97.9717 % ||T1||/||T2|| : 0.1439 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 | | -0.133138 | | 8 5 | 1 1 | 47 | | 0.030122 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.334134 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.880619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.028484 Printed all double excitations greater than 0.197961 ******************************************************************************* -------------------------- 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 0.6558820534 17.8474585507 2 0.6675709083 18.1655284726 3 0.6732078318 18.3189169641 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.718262735615397 @@ 4 2 -108.706573880706088 @@ 4 3 -108.700936957189981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1003 % Double Excitation Contribution (+/-): 0.2112 % / 7.6885 % ||T1||/||T2|| : 3.4145 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 | | 0.674022 | | 3 2 | 1 1 | 17 | | 0.674022 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.143462 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.091434 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.091434 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.143462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.191938 Printed all double excitations greater than 0.056213 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1790 % Double Excitation Contribution (+/-): 0.2443 % / 2.5767 % ||T1||/||T2|| : 5.8693 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 | | 0.693070 | | 3 2 | 1 1 | 17 | | -0.693070 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.078224 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.036141 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.078224 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.036141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.197159 Printed all double excitations greater than 0.033592 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.1114 % Double Excitation Contribution (+/-): 0.1544 % / 49.7342 % ||T1||/||T2|| : 1.0022 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 | | 0.497707 | | 3 2 | 1 1 | 17 | | 0.497707 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.319024 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.338765 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.338765 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.319024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.141579 Printed all double excitations greater than 0.141264 ******************************************************************************* -------------------------- 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 0.3419084536 9.3038022954 2 0.5365056356 14.5990609800 3 0.5956651853 16.2088742165 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.032236335389641 @@ 5 2 -108.837639153427631 @@ 5 3 -108.778479603728968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2875 % Double Excitation Contribution : 3.7125 % ||T1||/||T2|| : 5.0927 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 | | -0.679108 | | 7 3 | 1 1 | 73 | | 0.679108 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054855 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.042397 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054855 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.042397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038536 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2317 % Double Excitation Contribution : 3.7683 % ||T1||/||T2|| : 5.0534 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 | | 0.269111 | | 6 2 | 1 1 | 57 | | 0.634043 | | 7 3 | 1 1 | 73 | | 0.634043 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.043931 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.044055 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.043931 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.044055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9403 Printed all single excitations greater than 0.196195 Printed all double excitations greater than 0.038824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1585 % Double Excitation Contribution : 5.8415 % ||T1||/||T2|| : 4.0148 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 | | 0.951314 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.066313 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.048971 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.085981 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.085981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.194071 Printed all double excitations greater than 0.048339 ******************************************************************************* -------------------------- 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 0.2367483710 6.4422508832 2 0.2835138459 7.7148041897 3 0.5738741554 15.6159101310 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.137396418027862 @@ 5 2 -109.090630943081379 @@ 5 3 -108.800270633574712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4077 % Double Excitation Contribution (+/-): 0.1597 % / 0.4327 % ||T1||/||T2|| : 12.9545 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 | | 0.678169 | | 7 3 | 1 1 | 73 | | 0.678169 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003202 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003379 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003202 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003379 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004089 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003510 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004089 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003510 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008994 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004842 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006276 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.004174 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.003457 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004172 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003295 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005013 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003157 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003295 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005013 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003157 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003299 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006276 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009517 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004916 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.004174 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006303 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005351 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003694 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003213 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005408 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008994 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004842 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003457 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004172 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003122 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003184 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003122 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003184 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003462 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004106 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004206 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006933 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003467 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004077 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006933 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004077 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009225 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003168 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004478 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004632 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009225 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004478 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004632 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004762 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003665 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004051 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003538 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003929 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008000 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003637 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004883 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003401 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003229 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010616 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003877 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009679 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006635 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009679 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006635 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006367 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003731 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003105 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004027 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003462 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004106 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004206 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009225 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004478 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004077 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003538 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003929 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006933 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003467 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004077 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004632 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009225 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003168 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004478 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004632 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004762 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003665 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004051 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006933 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009679 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006635 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.004883 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003401 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006367 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003731 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003105 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.003229 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.010616 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003877 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009679 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006635 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008000 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003637 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004027 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003295 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003295 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003299 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009517 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004916 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005408 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006303 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005351 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003694 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.199407 Printed all double excitations greater than 0.003079 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3518 % Double Excitation Contribution (+/-): 0.1012 % / 0.5469 % ||T1||/||T2|| : 12.3808 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 | | 0.682856 | | 7 3 | 1 1 | 73 | | -0.682856 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003342 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003342 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004200 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003487 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004200 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003487 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008833 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004538 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.006157 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012708 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007055 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.007199 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004249 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.008863 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003429 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006981 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003927 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004867 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004043 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003533 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.003863 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004812 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004812 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003890 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.006157 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003598 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012708 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003964 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007055 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.008863 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003429 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006981 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004867 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004043 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003533 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.003863 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.007199 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.008833 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004538 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004249 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003927 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003593 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004044 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004321 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006800 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003510 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004043 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009438 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003230 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004758 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004668 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004094 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003235 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004610 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003836 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004198 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004008 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003907 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008415 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003711 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004880 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003292 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005313 | | 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003320 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.003631 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.010999 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003913 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009553 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006575 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003297 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004010 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003593 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004044 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004321 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004094 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003235 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004008 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003907 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.006800 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003510 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004043 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.009438 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003230 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004758 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004668 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004610 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003836 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004198 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003297 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004880 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | -0.003292 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005313 | | 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003320 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003631 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.010999 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003913 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009553 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006575 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008415 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003711 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004010 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004377 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005045 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003333 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003972 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005124 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005645 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004008 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005736 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004131 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004377 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005045 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003333 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003972 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003890 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005124 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003598 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003964 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005645 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004008 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005736 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3296 % Double Excitation Contribution (+/-): 0.3298 % / 1.3406 % ||T1||/||T2|| : 7.6725 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 | | 0.953093 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.041637 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.041637 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.026030 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.026030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.198323 Printed all double excitations greater than 0.025848 ******************************************************************************* -------------------------- 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 0.3157116678 8.5909514920 2 0.6410076666 17.4427058977 3 0.7618087310 20.7298700732 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.058433121186340 @@ 6 2 -108.733137122372000 @@ 6 3 -108.612336058006136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1512 % Double Excitation Contribution : 5.8488 % ||T1||/||T2|| : 4.0122 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 | | 0.948348 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049952 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.136731 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.085105 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.049701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194063 Printed all double excitations greater than 0.048369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3852 % Double Excitation Contribution : 4.6148 % ||T1||/||T2|| : 4.5463 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 | | 0.963929 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.054234 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.043947 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058005 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.043795 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.049312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3107 % Double Excitation Contribution : 6.6893 % ||T1||/||T2|| : 3.7349 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 | | -0.510439 | | 6 1 | 2 2 | 18 | | 0.794661 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.091895 | | 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | 0.057310 | | 2 1 5 1 | 9 22 1 1 | 77 22 | 11135 | 0.067453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051727 ******************************************************************************* -------------------------- 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 0.2687137320 7.3120726047 2 0.6282709782 17.0961229765 3 0.7451550093 20.2766992528 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.105431056955808 @@ 6 2 -108.745873810757132 @@ 6 3 -108.628989779731782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7058 % Double Excitation Contribution (+/-): 0.2433 % / 1.0509 % ||T1||/||T2|| : 8.7330 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 | | 0.966912 | | 6 1 | 2 2 | 18 | | 0.213742 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.030441 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.049086 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6945 % Double Excitation Contribution (+/-): 0.2584 % / 1.0471 % ||T1||/||T2|| : 8.6947 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 | | 0.964535 | | 5 2 | 3 1 | 35 | | 0.200122 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.023488 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.024116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4191 % Double Excitation Contribution (+/-): 0.2400 % / 2.3408 % ||T1||/||T2|| : 6.1438 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 | | -0.630899 | | 6 1 | 2 2 | 18 | | 0.723975 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.044195 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.042003 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | -0.066246 | | 5 4 3 1 | 26 3 1 2 | 66 11 | (-) 19507 | -0.041244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032130 ******************************************************************************* -------------------------- 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 0.3157116678 8.5909514920 2 0.6410076666 17.4427058977 3 0.7618087310 20.7298700732 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.058433121186340 @@ 7 2 -108.733137122371986 @@ 7 3 -108.612336058006136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1512 % Double Excitation Contribution : 5.8488 % ||T1||/||T2|| : 4.0122 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 | | 0.948348 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.049952 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.085105 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.136731 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.194063 Printed all double excitations greater than 0.048369 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3852 % Double Excitation Contribution : 4.6148 % ||T1||/||T2|| : 4.5463 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 | | 0.963929 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.054234 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.043795 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.043947 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.049312 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195331 Printed all double excitations greater than 0.042964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3107 % Double Excitation Contribution : 6.6893 % ||T1||/||T2|| : 3.7349 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 | | -0.510439 | | 7 1 | 2 2 | 18 | | 0.794661 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | 0.057310 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.091895 | | 3 1 5 1 | 9 22 1 1 | 77 22 | 15617 | 0.067453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051727 ******************************************************************************* -------------------------- 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 0.2687137320 7.3120726047 2 0.6282709782 17.0961229765 3 0.7451550093 20.2766992528 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.105431056955823 @@ 7 2 -108.745873810757132 @@ 7 3 -108.628989779731796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7058 % Double Excitation Contribution (+/-): 0.2433 % / 1.0509 % ||T1||/||T2|| : 8.7330 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 | | 0.966912 | | 7 1 | 2 2 | 18 | | 0.213742 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026717 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.049086 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.030441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6945 % Double Excitation Contribution (+/-): 0.2584 % / 1.0471 % ||T1||/||T2|| : 8.6947 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 | | 0.964535 | | 5 3 | 3 1 | 43 | | 0.200122 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.023488 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.024116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022852 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4191 % Double Excitation Contribution (+/-): 0.2400 % / 2.3408 % ||T1||/||T2|| : 6.1438 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 | | -0.630899 | | 7 1 | 2 2 | 18 | | 0.723975 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.044195 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.042003 | | 5 4 2 1 | 19 3 1 2 | 51 11 | (-) 10196 | -0.041244 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | -0.066246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032130 ******************************************************************************* -------------------------- 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 0.3243190672 8.8251707453 2 0.3419086848 9.3038085881 3 0.8051874103 21.9102639837 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.049825721743616 @@ 8 2 -109.032236104139244 @@ 8 3 -108.568957378648832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3700 % Double Excitation Contribution : 2.6300 % ||T1||/||T2|| : 6.0846 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 | | 0.680355 | | 7 2 | 1 1 | 17 | | -0.680355 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008227 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008227 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006674 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006674 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010091 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006721 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008226 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.019636 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013709 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.012536 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011011 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008053 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008794 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006823 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008174 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.012445 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020348 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013455 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011011 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010143 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011619 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008341 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011523 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008240 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.019636 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013709 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.012536 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011011 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008053 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011619 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008341 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008794 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006823 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008174 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011523 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008240 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010091 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006721 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008226 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.012445 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020348 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013455 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011011 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010143 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007397 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.007858 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008590 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018653 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009355 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008131 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.013881 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008131 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009121 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018653 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009355 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009121 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008682 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007812 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008587 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.013881 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.010680 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006639 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.010680 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006639 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.019743 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.019743 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013366 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013366 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008626 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007397 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.007858 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008590 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.013881 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008131 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.013881 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008131 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018653 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009355 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009121 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018653 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009355 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009121 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008682 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007812 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008587 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.019743 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.010680 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006639 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.010680 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006639 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.019743 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013366 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013366 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008626 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010091 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006721 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011011 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009645 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.011201 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008758 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.013617 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008824 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007211 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008226 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011011 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007556 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008606 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011619 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.009638 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006534 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007912 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008341 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017841 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010888 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010091 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006721 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011011 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007556 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017841 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008824 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010888 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008758 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008226 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011011 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009645 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008606 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011619 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.009638 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006534 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007912 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008341 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.011201 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.013617 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.006487 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2876 % Double Excitation Contribution : 3.7124 % ||T1||/||T2|| : 5.0928 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 | | 0.679105 | | 7 2 | 1 1 | 17 | | 0.679105 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.054849 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.042401 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.054849 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.042401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196252 Printed all double excitations greater than 0.038535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8520 % Double Excitation Contribution : 7.1480 % ||T1||/||T2|| : 3.6042 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 | | 0.663678 | | 7 2 | 2 1 | 18 | | 0.663861 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.064690 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.064703 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.071916 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.059635 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.059622 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.071902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.192719 Printed all double excitations greater than 0.053471 ******************************************************************************* -------------------------- 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 0.2835135765 7.7147968581 2 0.3176994176 8.6450409162 3 0.7991070660 21.7448093983 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.090631212514950 @@ 8 2 -109.056445371363623 @@ 8 3 -108.575037722965746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3518 % Double Excitation Contribution (+/-): 0.1012 % / 0.5469 % ||T1||/||T2|| : 12.3808 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 | | 0.682852 | | 7 2 | 1 1 | 17 | | 0.682852 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | 0.003343 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | 0.003343 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004199 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004199 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003487 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003487 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005616 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006397 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004793 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003279 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005347 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004179 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009374 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007871 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006800 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004408 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005616 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006397 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004793 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003279 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005347 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004179 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.003892 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009374 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003597 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007871 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.003963 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006800 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004408 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003593 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004044 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004320 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.009438 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004758 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004043 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004013 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003903 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003510 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004668 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004094 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003230 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.003235 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004609 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003835 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004200 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006798 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008413 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003710 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.004880 | | 5 4 2 2 | 3 4 1 1 | 35 34 | (+) 8984 | 0.003292 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005314 | | 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | 0.003320 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003297 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.003631 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.010999 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003914 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004008 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009553 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006575 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004010 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003593 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004044 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004320 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003510 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006798 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004043 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004094 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003230 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003235 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.009438 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004758 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004668 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004609 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003835 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004200 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004013 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003903 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009553 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.004880 | | 7 1 1 2 | 3 12 2 1 | 19 42 | (+) 16355 | 0.003292 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005314 | | 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | -0.003320 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.003631 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.010999 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003914 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003297 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004008 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006575 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008413 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003710 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004010 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004377 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005046 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003333 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003273 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004867 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006338 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004135 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003503 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003972 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005645 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003437 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004248 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005737 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004814 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003928 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004131 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004581 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006284 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004377 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005046 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003333 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.003963 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005645 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003437 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004581 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006284 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004135 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003972 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003273 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004248 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005737 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004814 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003928 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004131 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.003892 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003597 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004867 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006338 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9680 % Double Excitation Contribution (+/-): 0.1243 % / 0.9076 % ||T1||/||T2|| : 9.7930 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 | | -0.685488 | | 7 2 | 1 1 | 17 | | 0.685488 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027562 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.021341 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027562 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.021341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020317 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0628 % Double Excitation Contribution (+/-): 0.2306 % / 1.7065 % ||T1||/||T2|| : 7.1149 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 | | 0.675192 | | 7 2 | 2 1 | 18 | | 0.675169 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.029377 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.029376 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.028473 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.028474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027836 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 : -109.3741447889847223 Iter. 1: Coupled cluster CC3 energy : -109.4009038695816685 Iter. 2: Coupled cluster CC3 energy : -109.3978400133134983 Iter. 3: Coupled cluster CC3 energy : -109.3986638449528925 Iter. 4: Coupled cluster CC3 energy : -109.3987415396344005 Iter. 5: Coupled cluster CC3 energy : -109.3987561253560017 Iter. 6: Coupled cluster CC3 energy : -109.3987651548151518 Iter. 7: Coupled cluster CC3 energy : -109.3987689729473942 Iter. 8: Coupled cluster CC3 energy : -109.3987694207944941 Iter. 9: Coupled cluster CC3 energy : -109.3987695760548604 Iter. 10: Coupled cluster CC3 energy : -109.3987696073752858 Iter. 11: Coupled cluster CC3 energy : -109.3987696379768977 Iter. 12: Coupled cluster CC3 energy : -109.3987696396378055 CC3 energy converged to within 0.10D-07 is -109.398769639638 Final 2-norm of the CC vector function: 7.13001057D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9670813572 Total RSTAR energy: -109.3741447890 Total CC3 energy: -109.3987696396 +--------------------------------------------+ ! 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= 0.661785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5682991578 15.4642067302 2 0.5809920740 15.8095985489 3 0.6447419623 17.5443212527 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.830470481797789 @@ 1 2 -108.817777565626855 @@ 1 3 -108.754027677329290 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6122 % Double Excitation Contribution : 40.3878 % ||T1||/||T2|| : 1.2149 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 | | 0.739832 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.207736 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.207736 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.427337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9035 Printed all single excitations greater than 0.154418 Printed all double excitations greater than 0.127103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6307 % Double Excitation Contribution : 48.3693 % ||T1||/||T2|| : 1.0332 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 | | 0.699596 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.230059 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.230059 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.499640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9192 Printed all single excitations greater than 0.143709 Printed all double excitations greater than 0.139096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.1562 % Double Excitation Contribution : 29.8438 % ||T1||/||T2|| : 1.5332 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 | | 0.586786 | | 3 3 | 1 1 | 70 | | -0.586786 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.148129 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.148129 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.277600 | | 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.115079 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.277600 | | 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.115079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.167519 Printed all double excitations greater than 0.109259 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= 0.644742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568546 15.470918 2 0.581253 15.816712 3 0.645026 17.552063 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= 0.645026 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.568542 15.470823 2 0.581250 15.816609 3 0.645023 17.551973 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.753746467886913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8775 % Double Excitation Contribution : 39.1225 % ||T1||/||T2|| : 1.2474 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 | | 0.748469 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.203635 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.203635 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.418495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9046 Printed all single excitations greater than 0.156048 Printed all double excitations greater than 0.125096 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.1985 % Double Excitation Contribution : 49.8015 % ||T1||/||T2|| : 1.0040 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 | | 0.689038 | | 1 1 | 2 2 | 29 | | -0.141979 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.234259 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.234259 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.508202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9290 Printed all single excitations greater than 0.141702 Printed all double excitations greater than 0.141140 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6076 % Double Excitation Contribution : 27.3924 % ||T1||/||T2|| : 1.6281 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 | | 0.597164 | | 3 3 | 1 1 | 70 | | -0.597164 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.148258 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.108035 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.148258 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.108035 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.258891 | | 6 6 1 1 | 2 1 2 2 | 18 17 | 21295 | -0.107614 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.258891 | | 7 7 1 1 | 2 1 2 2 | 18 17 | 24781 | 0.107614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.170420 Printed all double excitations greater than 0.104675 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= 0.581250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569389 15.493876 2 0.582260 15.844088 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= 0.582260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569379 15.493587 2 0.582245 15.843697 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.816524461152653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.2605 % Double Excitation Contribution : 34.7395 % ||T1||/||T2|| : 1.3706 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 | | 0.777713 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.188737 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.188737 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.386517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9086 Printed all single excitations greater than 0.161568 Printed all double excitations greater than 0.117880 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9930 % Double Excitation Contribution : 55.0070 % ||T1||/||T2|| : 0.9044 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 | | 0.648951 | | 1 1 | 2 2 | 29 | | -0.140891 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.248958 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.248958 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.538003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.134154 Printed all double excitations greater than 0.148333 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569535 15.497834 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.569535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.569534 15.497799 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.829236005219457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.0854 % Double Excitation Contribution : 33.9146 % ||T1||/||T2|| : 1.3959 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 | | 0.783117 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.185809 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.185809 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.380219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9093 Printed all single excitations greater than 0.162586 Printed all double excitations greater than 0.116472 -------------------------- 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= 0.667073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5386312564 14.6569020654 2 0.6363069971 17.3147941729 3 0.6604807773 17.9725961938 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.860138383237114 @@ 1 2 -108.762462642564145 @@ 1 3 -108.738288862358885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9354 % Double Excitation Contribution (+/-): 0.4766 % / 1.5879 % ||T1||/||T2|| : 6.8874 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 | | 0.956730 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051804 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1575 % Double Excitation Contribution (+/-): 0.8788 % / 0.9637 % ||T1||/||T2|| : 7.2990 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 | | 0.674538 | | 3 3 | 1 1 | 70 | | 0.674538 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033799 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.060334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7320 % Double Excitation Contribution (+/-): 0.3598 % / 1.9082 % ||T1||/||T2|| : 6.5644 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 | | 0.862156 | | 5 5 | 1 1 | 85 | | 0.432407 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.040929 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.040929 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.039134 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.039134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030120 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= 0.660481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538627 14.656786 2 0.636337 17.315604 3 0.660499 17.973093 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.738270609038906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9354 % Double Excitation Contribution (+/-): 0.4766 % / 1.5880 % ||T1||/||T2|| : 6.8873 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 | | 0.956743 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051805 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1576 % Double Excitation Contribution (+/-): 0.8787 % / 0.9637 % ||T1||/||T2|| : 7.2991 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 | | 0.674516 | | 3 3 | 1 1 | 70 | | 0.674516 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033798 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.060330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027147 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7330 % Double Excitation Contribution (+/-): 0.3596 % / 1.9073 % ||T1||/||T2|| : 6.5660 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 | | 0.862143 | | 5 5 | 1 1 | 85 | | 0.432385 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.040919 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.040919 | | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.039122 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.039122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030113 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= 0.636337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538711 14.659070 2 0.636516 17.320470 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= 0.636516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538711 14.659073 2 0.636515 17.320449 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.762254840871918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9417 % Double Excitation Contribution (+/-): 0.4751 % / 1.5832 % ||T1||/||T2|| : 6.8981 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 | | 0.956800 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051706 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1674 % Double Excitation Contribution (+/-): 0.8721 % / 0.9605 % ||T1||/||T2|| : 7.3190 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 | | 0.674491 | | 3 3 | 1 1 | 70 | | 0.674491 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.033734 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.059924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027075 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538965 14.665980 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.538965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.538965 14.665984 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 -108.859804636246352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9616 % Double Excitation Contribution (+/-): 0.4706 % / 1.5678 % ||T1||/||T2|| : 6.9325 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 | | 0.957005 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.051390 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.051390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.197951 Printed all double excitations greater than 0.028554 ******************************************************************************* -------------------------- 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= 0.638787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4703473252 12.7988017777 2 0.5874248338 15.9846428478 3 0.6296226092 17.1329027269 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.928422314454167 @@ 2 2 -108.811344805808559 @@ 2 3 -108.769147030413862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7464 % Double Excitation Contribution : 30.2536 % ||T1||/||T2|| : 1.5184 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 | | 0.813099 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.192984 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.390940 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.211363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.167029 Printed all double excitations greater than 0.110007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7498 % Double Excitation Contribution : 5.2502 % ||T1||/||T2|| : 4.2482 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 | | 0.961922 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077515 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056793 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194679 Printed all double excitations greater than 0.045827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3618 % Double Excitation Contribution : 13.6382 % ||T1||/||T2|| : 2.5164 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 | | -0.898289 | | 6 5 | 1 1 | 66 | | 0.197139 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074362 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.080514 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.171598 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.094093 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.092005 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.157043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.185862 Printed all double excitations greater than 0.073860 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= 0.629623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470426 12.800954 2 0.587503 15.986760 3 0.629678 17.134398 Converged root to diff. -0.000055 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.769092097199319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.8086 % Double Excitation Contribution : 30.1914 % ||T1||/||T2|| : 1.5206 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 | | 0.813472 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.192787 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.390487 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.211040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.167103 Printed all double excitations greater than 0.109893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7534 % Double Excitation Contribution : 5.2466 % ||T1||/||T2|| : 4.2497 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 | | 0.961934 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077473 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056757 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194683 Printed all double excitations greater than 0.045811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4636 % Double Excitation Contribution : 13.5364 % ||T1||/||T2|| : 2.5273 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 | | -0.899142 | | 6 5 | 1 1 | 66 | | 0.195849 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074365 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.080237 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.170390 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.094168 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.092064 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.155470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.185972 Printed all double excitations greater than 0.073584 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= 0.587503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470783 12.810665 2 0.587848 15.996145 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= 0.587848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470780 12.810588 2 0.587845 15.996078 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.810924572538340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0836 % Double Excitation Contribution : 29.9164 % ||T1||/||T2|| : 1.5306 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 | | 0.815119 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.191856 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.388482 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.209632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.167432 Printed all double excitations greater than 0.109392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7741 % Double Excitation Contribution : 5.2259 % ||T1||/||T2|| : 4.2586 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 | | 0.962035 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.077284 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.056584 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045720 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471716 12.836039 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471709 12.835850 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.927060835341763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7900 % Double Excitation Contribution : 29.2100 % ||T1||/||T2|| : 1.5568 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 | | 0.819335 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.189533 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.383285 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.205938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.168274 Printed all double excitations greater than 0.108093 ******************************************************************************* -------------------------- 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= 0.629089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4012177020 10.9176890410 2 0.5699019928 15.5078220887 3 0.5710654860 15.5394823486 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.997551937634753 @@ 2 2 -108.828867646817329 @@ 2 3 -108.827704153637583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4200 % Double Excitation Contribution (+/-): 0.3044 % / 3.2757 % ||T1||/||T2|| : 5.1897 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 | | 0.952351 | | 6 5 | 2 1 | 67 | | 0.213201 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.111500 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047917 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.067986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4269 % Double Excitation Contribution (+/-): 0.5229 % / 2.0501 % ||T1||/||T2|| : 6.1534 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 | | 0.960140 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.041121 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.065174 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.064655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7768 % Double Excitation Contribution (+/-): 6.8683 % / 26.3548 % ||T1||/||T2|| : 1.4177 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 | | 0.685950 | | 2 1 | 1 2 | 16 | | 0.398883 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.241839 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.328902 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.324614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.163434 Printed all double excitations greater than 0.115279 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= 0.571065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401399 10.922616 2 0.570417 15.521847 3 0.572901 15.589437 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= 0.572901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401402 10.922700 2 0.570406 15.521546 3 0.572855 15.588171 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.825914886544609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4601 % Double Excitation Contribution (+/-): 0.3029 % / 3.2370 % ||T1||/||T2|| : 5.2201 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 | | 0.952569 | | 6 5 | 2 1 | 67 | | 0.213157 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.110608 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047715 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.067296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3240 % Double Excitation Contribution (+/-): 0.3588 % / 1.3173 % ||T1||/||T2|| : 7.6593 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 | | 0.959855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028302 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.030143 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.029958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9739 % Double Excitation Contribution (+/-): 12.5335 % / 49.4926 % ||T1||/||T2|| : 0.7824 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 | | 0.371960 | | 2 1 | 1 2 | 16 | | 0.462253 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.330124 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.456743 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.451957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.123246 Printed all double excitations greater than 0.157513 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= 0.570406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401398 10.922582 2 0.570419 15.521900 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.828350277108029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4601 % Double Excitation Contribution (+/-): 0.3029 % / 3.2370 % ||T1||/||T2|| : 5.2201 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 | | 0.952569 | | 6 5 | 2 1 | 67 | | 0.213157 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.110608 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047715 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.067296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3240 % Double Excitation Contribution (+/-): 0.3588 % / 1.3173 % ||T1||/||T2|| : 7.6593 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 | | 0.959855 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.028302 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.030143 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.029957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025892 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401900 10.936246 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401900 10.936265 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 -108.996869294121510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5644 % Double Excitation Contribution (+/-): 0.2992 % / 3.1364 % ||T1||/||T2|| : 5.3016 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 | | 0.953148 | | 6 5 | 2 1 | 67 | | 0.212982 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.108267 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047196 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.065466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037071 ******************************************************************************* -------------------------- 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= 0.638787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4703473252 12.7988017777 2 0.5874248338 15.9846428478 3 0.6296226092 17.1329027269 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.928422314454181 @@ 3 2 -108.811344805808545 @@ 3 3 -108.769147030413805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.7464 % Double Excitation Contribution : 30.2536 % ||T1||/||T2|| : 1.5184 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 | | 0.813099 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.390940 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.192984 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.211363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.167029 Printed all double excitations greater than 0.110007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7498 % Double Excitation Contribution : 5.2502 % ||T1||/||T2|| : 4.2482 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 | | 0.961922 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056793 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077515 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194679 Printed all double excitations greater than 0.045827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3618 % Double Excitation Contribution : 13.6382 % ||T1||/||T2|| : 2.5164 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 | | -0.898289 | | 7 5 | 1 1 | 66 | | 0.197139 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074362 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.171598 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.080514 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.092005 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.094093 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.157043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.185862 Printed all double excitations greater than 0.073860 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= 0.629623 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470426 12.800954 2 0.587503 15.986760 3 0.629678 17.134398 Converged root to diff. -0.000055 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.769092097199248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.8086 % Double Excitation Contribution : 30.1914 % ||T1||/||T2|| : 1.5206 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 | | 0.813472 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.390487 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.192787 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.211040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9465 Printed all single excitations greater than 0.167103 Printed all double excitations greater than 0.109893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7534 % Double Excitation Contribution : 5.2466 % ||T1||/||T2|| : 4.2497 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 | | 0.961934 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056757 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077473 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.053160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194683 Printed all double excitations greater than 0.045811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.4636 % Double Excitation Contribution : 13.5364 % ||T1||/||T2|| : 2.5273 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 | | -0.899142 | | 7 5 | 1 1 | 66 | | 0.195849 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | 0.074365 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.170390 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.080237 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.092064 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.094168 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.155470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.185972 Printed all double excitations greater than 0.073584 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= 0.587503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470783 12.810665 2 0.587848 15.996145 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= 0.587848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.470780 12.810588 2 0.587845 15.996078 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.810924572538312 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.0836 % Double Excitation Contribution : 29.9164 % ||T1||/||T2|| : 1.5306 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 | | 0.815119 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.388482 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.191856 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.209632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.167432 Printed all double excitations greater than 0.109392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7741 % Double Excitation Contribution : 5.2259 % ||T1||/||T2|| : 4.2586 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 | | 0.962035 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.056584 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.077284 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194704 Printed all double excitations greater than 0.045720 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.470780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471716 12.836039 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.471716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.471709 12.835850 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.927060835341763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.7900 % Double Excitation Contribution : 29.2100 % ||T1||/||T2|| : 1.5568 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 | | 0.819335 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.383285 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.189533 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.205938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.168274 Printed all double excitations greater than 0.108093 ******************************************************************************* -------------------------- 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= 0.629089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4012177020 10.9176890410 2 0.5699019928 15.5078220887 3 0.5710654860 15.5394823486 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.997551937634753 @@ 3 2 -108.828867646817315 @@ 3 3 -108.827704153637583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4200 % Double Excitation Contribution (+/-): 0.3044 % / 3.2757 % ||T1||/||T2|| : 5.1897 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 | | 0.952351 | | 7 5 | 2 1 | 67 | | 0.213201 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047917 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.111500 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.067986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037842 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4269 % Double Excitation Contribution (+/-): 0.5229 % / 2.0501 % ||T1||/||T2|| : 6.1534 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 | | 0.960140 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.065174 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.041121 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.064655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.197410 Printed all double excitations greater than 0.032081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5395 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.7768 % Double Excitation Contribution (+/-): 6.8683 % / 26.3548 % ||T1||/||T2|| : 1.4177 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 | | 0.685950 | | 3 1 | 1 2 | 16 | | 0.398883 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.328902 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.241839 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.324614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.163434 Printed all double excitations greater than 0.115279 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= 0.571065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401399 10.922616 2 0.570417 15.521847 3 0.572901 15.589437 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= 0.572901 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401402 10.922700 2 0.570406 15.521546 3 0.572855 15.588171 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.825914886544609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4601 % Double Excitation Contribution (+/-): 0.3029 % / 3.2370 % ||T1||/||T2|| : 5.2201 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 | | 0.952569 | | 7 5 | 2 1 | 67 | | 0.213157 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047715 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.110608 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.067296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3240 % Double Excitation Contribution (+/-): 0.3588 % / 1.3173 % ||T1||/||T2|| : 7.6593 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 | | 0.959855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028302 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.030143 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.029958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9739 % Double Excitation Contribution (+/-): 12.5335 % / 49.4926 % ||T1||/||T2|| : 0.7824 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 | | 0.371960 | | 3 1 | 1 2 | 16 | | 0.462253 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.456743 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.330124 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.451957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.123246 Printed all double excitations greater than 0.157513 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= 0.570406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401398 10.922582 2 0.570419 15.521900 Converged root to diff. -0.000013 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.828350277108001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4601 % Double Excitation Contribution (+/-): 0.3029 % / 3.2370 % ||T1||/||T2|| : 5.2201 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 | | 0.952569 | | 7 5 | 2 1 | 67 | | 0.213157 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047715 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.110608 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.067296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.196428 Printed all double excitations greater than 0.037629 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3240 % Double Excitation Contribution (+/-): 0.3588 % / 1.3173 % ||T1||/||T2|| : 7.6593 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 | | 0.959855 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.028302 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.030143 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.028154 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.029957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025892 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401900 10.936246 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401900 10.936265 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 -108.996869294121510 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5644 % Double Excitation Contribution (+/-): 0.2992 % / 3.1364 % ||T1||/||T2|| : 5.3016 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 | | 0.953148 | | 7 5 | 2 1 | 67 | | 0.212982 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047196 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.108267 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.065466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196534 Printed all double excitations greater than 0.037071 ******************************************************************************* -------------------------- 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= 0.767583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6423243588 17.4785349155 2 0.6481943308 17.6382649779 3 0.6536081553 17.7855826367 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.756445280809160 @@ 4 2 -108.750575308844049 @@ 4 3 -108.745161484334830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5922 % Double Excitation Contribution : 67.4078 % ||T1||/||T2|| : 0.6953 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 | | -0.397948 | | 3 2 | 1 1 | 17 | | -0.397948 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.183841 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.703685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9196 Printed all single excitations greater than 0.114179 Printed all double excitations greater than 0.164205 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.9906 % Double Excitation Contribution : 52.0094 % ||T1||/||T2|| : 0.9606 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 | | 0.485935 | | 3 2 | 1 1 | 17 | | 0.485935 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.199148 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.602286 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.145013 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.145013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.138551 Printed all double excitations greater than 0.144235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2031 % Double Excitation Contribution : 11.7969 % ||T1||/||T2|| : 2.7344 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 | | 0.660253 | | 3 2 | 1 1 | 17 | | -0.660253 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.118413 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.118413 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.118413 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.118413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.187833 Printed all double excitations greater than 0.068693 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= 0.653608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644881 17.548117 2 0.651335 17.723736 3 0.654587 17.812212 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= 0.654587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644865 17.547683 2 0.651305 17.722916 3 0.654579 17.812012 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.744190240898305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.2230 % Double Excitation Contribution : 40.7770 % ||T1||/||T2|| : 1.2051 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 | | -0.539214 | | 3 2 | 1 1 | 17 | | -0.539214 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.491429 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.149896 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.149896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.153913 Printed all double excitations greater than 0.127714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.4096 % Double Excitation Contribution : 76.5904 % ||T1||/||T2|| : 0.5529 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 | | 0.337290 | | 3 2 | 1 1 | 17 | | 0.337290 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.245809 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.773324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.096767 Printed all double excitations greater than 0.175032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5719 % Double Excitation Contribution : 11.4281 % ||T1||/||T2|| : 2.7840 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 | | 0.661645 | | 3 2 | 1 1 | 17 | | -0.661645 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.115331 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.115331 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.115331 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.115331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.188225 Printed all double excitations greater than 0.067611 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= 0.651305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644919 17.549131 2 0.651406 17.725669 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= 0.651406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.644917 17.549087 2 0.651403 17.725584 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.747366399179555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8097 % Double Excitation Contribution : 40.1903 % ||T1||/||T2|| : 1.2199 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 | | -0.541916 | | 3 2 | 1 1 | 17 | | -0.541916 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.485733 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.149689 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.149689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.154674 Printed all double excitations greater than 0.126792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.8907 % Double Excitation Contribution : 77.1093 % ||T1||/||T2|| : 0.5448 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 | | 0.333436 | | 3 2 | 1 1 | 17 | | 0.333436 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | -0.246559 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.776493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.095689 Printed all double excitations greater than 0.175624 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.644917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645024 17.552003 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.645024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.645023 17.551956 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.753747106755455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9326 % Double Excitation Contribution : 39.0674 % ||T1||/||T2|| : 1.2489 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 | | -0.547049 | | 3 2 | 1 1 | 17 | | -0.547049 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.474802 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.148900 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.148900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.156119 Printed all double excitations greater than 0.125008 ******************************************************************************* -------------------------- 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= 0.673208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5786345653 15.7454474722 2 0.6179711511 16.8158504237 3 0.6342590998 17.2590680545 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.820135074386201 @@ 4 2 -108.780798488520446 @@ 4 3 -108.764510539794358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8808 % Double Excitation Contribution (+/-): 0.0972 % / 96.0219 % ||T1||/||T2|| : 0.2009 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 | | -0.135987 | | 3 2 | 1 1 | 17 | | -0.135987 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473274 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.442284 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.442284 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.473274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9361 Printed all single excitations greater than 0.039400 Printed all double excitations greater than 0.196081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5642 % Double Excitation Contribution (+/-): 0.4839 % / 90.9519 % ||T1||/||T2|| : 0.3060 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 | | -0.204739 | | 3 2 | 1 1 | 17 | | 0.204739 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.686592 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.281178 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.282059 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.282059 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.281178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.058529 Printed all double excitations greater than 0.191244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.4719 % Double Excitation Contribution (+/-): 0.4392 % / 57.0889 % ||T1||/||T2|| : 0.8592 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 | | 0.456436 | | 3 2 | 1 1 | 17 | | -0.456436 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.177764 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.375467 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.334616 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.227863 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.227863 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.334616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.130341 Printed all double excitations greater than 0.151695 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= 0.634259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579664 15.773463 2 0.619550 16.858802 3 0.635252 17.286099 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= 0.635252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579639 15.772775 2 0.619511 16.857744 3 0.635234 17.285599 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.763535556488392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9682 % Double Excitation Contribution (+/-): 0.0973 % / 95.9345 % ||T1||/||T2|| : 0.2033 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 | | -0.137553 | | 3 2 | 1 1 | 17 | | -0.137553 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473037 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441992 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441992 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.473037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.039841 Printed all double excitations greater than 0.195992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3902 % Double Excitation Contribution (+/-): 0.4777 % / 90.1321 % ||T1||/||T2|| : 0.3219 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 | | -0.214415 | | 3 2 | 1 1 | 17 | | 0.214415 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.677176 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.284955 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.283203 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.283203 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.284955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.061287 Printed all double excitations greater than 0.190378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.8043 % Double Excitation Contribution (+/-): 0.4402 % / 55.7555 % ||T1||/||T2|| : 0.8829 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 | | 0.463615 | | 3 2 | 1 1 | 17 | | -0.463615 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.176812 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.378201 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.328703 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.221255 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.221255 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.328703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.132370 Printed all double excitations greater than 0.149928 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= 0.619511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580048 15.783896 2 0.620133 16.874672 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= 0.620133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.580032 15.783469 2 0.620110 16.874060 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.778659340688293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0009 % Double Excitation Contribution (+/-): 0.0974 % / 95.9017 % ||T1||/||T2|| : 0.2041 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 | | -0.138135 | | 3 2 | 1 1 | 17 | | -0.138135 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472974 | | 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 | 0.472974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.040005 Printed all double excitations greater than 0.195958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7555 % Double Excitation Contribution (+/-): 0.4750 % / 89.7695 % ||T1||/||T2|| : 0.3288 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 | | -0.218559 | | 3 2 | 1 1 | 17 | | 0.218559 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.673024 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.286572 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.283732 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.283732 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.286572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.062468 Printed all double excitations greater than 0.189994 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.580032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581057 15.811367 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.581057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.581032 15.810680 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.817737835819614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0924 % Double Excitation Contribution (+/-): 0.0975 % / 95.8101 % ||T1||/||T2|| : 0.2066 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 | | -0.139749 | | 3 2 | 1 1 | 17 | | -0.139749 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472736 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.441546 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.441546 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.472736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9359 Printed all single excitations greater than 0.040459 Printed all double excitations greater than 0.195865 ******************************************************************************* -------------------------- 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= 0.595665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3340429850 9.0897720077 2 0.5034505090 13.6995852315 3 0.5885803822 16.0160869183 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.064726654628558 @@ 5 2 -108.895319130623236 @@ 5 3 -108.810189257446282 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8319 % Double Excitation Contribution : 4.1681 % ||T1||/||T2|| : 4.7950 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 | | -0.678999 | | 7 3 | 1 1 | 73 | | 0.678999 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067323 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047288 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067323 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8402 % Double Excitation Contribution : 4.1598 % ||T1||/||T2|| : 4.8000 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 | | 0.216733 | | 6 2 | 1 1 | 57 | | 0.648517 | | 7 3 | 1 1 | 73 | | 0.648517 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.053315 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049216 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053315 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.195796 Printed all double excitations greater than 0.040791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3737 % Double Excitation Contribution : 7.6263 % ||T1||/||T2|| : 3.4803 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 | | 0.943324 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079804 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.056790 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.099787 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.099787 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056590 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192222 Printed all double excitations greater than 0.055231 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= 0.588580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334100 9.091319 2 0.503594 13.703478 3 0.588602 16.016667 Converged root to diff. -0.000021 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.810167956063097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8319 % Double Excitation Contribution : 4.1681 % ||T1||/||T2|| : 4.7950 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 | | -0.678999 | | 7 3 | 1 1 | 73 | | 0.678999 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067323 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047288 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067323 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8412 % Double Excitation Contribution : 4.1588 % ||T1||/||T2|| : 4.8006 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 | | 0.216865 | | 6 2 | 1 1 | 57 | | 0.648481 | | 7 3 | 1 1 | 73 | | 0.648481 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.053288 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049205 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.053288 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.195797 Printed all double excitations greater than 0.040786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3788 % Double Excitation Contribution : 7.6212 % ||T1||/||T2|| : 3.4816 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 | | 0.943353 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079764 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | -0.056763 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.099748 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.099748 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.056576 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.056576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192228 Printed all double excitations greater than 0.055213 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= 0.503594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334791 9.110114 2 0.505211 13.747501 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= 0.505211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.334778 9.109786 2 0.505184 13.746755 Converged root to diff. 0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.893585688318041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8496 % Double Excitation Contribution : 4.1504 % ||T1||/||T2|| : 4.8056 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 | | -0.679019 | | 7 3 | 1 1 | 73 | | 0.679019 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.066790 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.047144 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.066790 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.195806 Printed all double excitations greater than 0.040745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.7468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8465 % Double Excitation Contribution : 4.1535 % ||T1||/||T2|| : 4.8037 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 | | 0.219022 | | 6 2 | 1 1 | 57 | | 0.647926 | | 7 3 | 1 1 | 73 | | 0.647926 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.052927 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049098 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.052927 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.195802 Printed all double excitations greater than 0.040760 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.334778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336021 9.143598 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336013 9.143378 Converged root to diff. 0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.062756676330793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8789 % Double Excitation Contribution : 4.1211 % ||T1||/||T2|| : 4.8234 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 | | -0.679054 | | 7 3 | 1 1 | 73 | | 0.679054 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065922 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.046908 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065922 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.046908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040601 ******************************************************************************* -------------------------- 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= 0.573874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2371513378 6.4532161688 2 0.2807748451 7.6402721876 3 0.5669263679 15.4268512159 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.161618301836825 @@ 5 2 -109.117994794497292 @@ 5 3 -108.831843271731117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3306 % Double Excitation Contribution (+/-): 0.1686 % / 0.5008 % ||T1||/||T2|| : 12.1815 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 | | 0.679770 | | 7 3 | 1 1 | 73 | | 0.679770 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003322 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003322 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004314 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003545 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004314 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003545 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010988 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005673 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008260 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005087 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004155 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004461 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003461 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003479 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005675 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003852 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003351 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003461 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003852 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003479 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005675 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003351 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008260 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009371 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004159 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005087 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006728 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005631 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003891 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003414 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005142 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010988 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005673 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004155 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004461 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003567 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004353 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004319 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007649 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003674 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007649 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009968 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003354 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004643 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004790 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009968 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004643 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004790 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004094 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004204 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004085 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004613 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009163 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004083 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005063 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003427 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004103 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011872 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004305 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010397 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006836 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010397 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006836 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006713 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003819 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004241 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003567 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004353 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004319 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009968 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004643 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004085 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004613 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007649 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003674 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004790 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009968 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003354 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004643 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004790 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004094 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004204 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007649 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010397 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006836 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005063 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003427 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006713 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003819 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004103 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011872 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004305 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010397 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006836 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009163 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004083 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004241 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003461 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003461 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009371 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004159 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005142 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006728 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005631 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003891 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2874 % Double Excitation Contribution (+/-): 0.1172 % / 0.5954 % ||T1||/||T2|| : 11.8042 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 | | 0.684275 | | 7 3 | 1 1 | 73 | | -0.684275 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004361 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003490 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004361 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003490 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010805 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005383 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004284 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012335 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005881 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006766 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005039 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009281 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007159 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004204 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005037 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004201 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003796 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004146 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003476 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005401 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003625 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003625 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003476 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005401 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005727 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004284 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004186 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012335 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004942 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005881 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009281 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007159 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005037 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004201 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003796 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004146 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006766 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010805 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005383 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005039 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004204 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003680 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004225 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004408 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007453 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003689 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004083 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010110 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003392 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004893 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004822 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004282 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004932 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004218 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004327 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004572 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004486 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009477 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004104 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005020 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005567 | | 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003377 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004547 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.012239 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004327 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010261 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006770 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003403 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004239 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003680 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004225 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004408 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004282 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004572 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004486 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007453 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003689 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004083 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010110 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003392 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004893 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004822 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004932 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004218 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004327 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003403 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005020 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005567 | | 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003377 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004547 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.012239 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004327 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010261 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006770 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009477 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004104 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004239 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004732 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005438 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003428 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004429 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005839 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005740 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004360 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006200 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004272 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004732 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005438 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003428 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004429 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005727 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005839 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004186 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004942 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005740 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004360 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006200 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.003377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7318 % Double Excitation Contribution (+/-): 0.4335 % / 1.8347 % ||T1||/||T2|| : 6.5641 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 | | 0.948791 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048048 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048048 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.030915 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.030915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197719 Printed all double excitations greater than 0.030121 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= 0.566926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.237173 6.453809 2 0.280818 7.641455 3 0.566944 15.427326 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.831825808619769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3306 % Double Excitation Contribution (+/-): 0.1686 % / 0.5008 % ||T1||/||T2|| : 12.1815 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 | | 0.679770 | | 7 3 | 1 1 | 73 | | 0.679770 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003322 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003322 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004314 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003545 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004314 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003545 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010988 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005673 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008260 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005087 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004155 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004461 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003461 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003479 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005675 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003852 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003351 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003461 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003852 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003479 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005675 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003351 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008260 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009371 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004159 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005087 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006728 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005631 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003891 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003414 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005142 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010988 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005673 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004155 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004461 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003567 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004353 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004319 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007649 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003674 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007649 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009968 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003354 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004643 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004790 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009968 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004643 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004790 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005355 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004094 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004204 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004084 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004613 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009162 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004083 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005063 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003427 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004103 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011872 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004305 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010397 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006836 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010397 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006836 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006713 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003819 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004241 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003567 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004353 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004319 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009968 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004643 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004084 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004613 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007649 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003674 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004790 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009968 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003354 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004643 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004790 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005355 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004094 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004204 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007649 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010397 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006836 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005063 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003427 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006713 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003819 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004103 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011872 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004305 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010397 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006836 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009162 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004083 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004241 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003461 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003461 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009371 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004159 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005142 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006728 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005631 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003891 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2877 % Double Excitation Contribution (+/-): 0.1171 % / 0.5952 % ||T1||/||T2|| : 11.8060 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 | | 0.684275 | | 7 3 | 1 1 | 73 | | -0.684275 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004360 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003490 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004360 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003490 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010800 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005382 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004284 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012337 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005882 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006766 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.005035 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009279 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007159 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004203 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005037 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004201 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003796 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004146 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003479 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005401 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003626 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003626 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003479 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005401 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005725 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004284 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004183 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012337 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004940 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005882 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009279 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007159 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005037 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004201 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003796 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004146 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006766 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010800 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005382 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.005035 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004203 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003680 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004225 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004407 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007451 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003688 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004082 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010108 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003392 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004892 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004822 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004282 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004930 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004216 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004327 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004577 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004485 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009473 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004103 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005020 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005567 | | 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003377 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004541 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.012233 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004326 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010257 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006770 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003403 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004239 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003680 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004225 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004407 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004282 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004577 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004485 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007451 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003688 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004082 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010108 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003392 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004892 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004822 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004930 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004216 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004327 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003403 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005020 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005567 | | 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003377 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004541 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.012233 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004326 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010257 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006770 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009473 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004103 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004239 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004731 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005436 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003428 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004427 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005836 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005739 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004359 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006197 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004272 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004731 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005436 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003428 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004427 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005725 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005836 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004183 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004940 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005739 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004359 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006197 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199286 Printed all double excitations greater than 0.003376 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7332 % Double Excitation Contribution (+/-): 0.4332 % / 1.8336 % ||T1||/||T2|| : 6.5662 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 | | 0.948814 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.048027 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.048027 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.030907 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.030907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030112 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= 0.280818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238143 6.480191 2 0.282301 7.681801 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= 0.282301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238139 6.480090 2 0.282295 7.681634 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.116474794162556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3363 % Double Excitation Contribution (+/-): 0.1677 % / 0.4960 % ||T1||/||T2|| : 12.2337 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 | | 0.679620 | | 7 3 | 1 1 | 73 | | 0.679620 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003331 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003331 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004302 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003545 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004302 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003545 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010861 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005625 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008135 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005036 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004093 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004434 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003453 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003431 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005611 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003752 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003333 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003453 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003752 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003431 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005611 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003333 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008135 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009374 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004195 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005036 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006661 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005598 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003871 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003399 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005166 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010861 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005625 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004093 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004434 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003563 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004342 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004316 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007596 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003663 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007596 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009923 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003342 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004637 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004783 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009923 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004637 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004783 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005316 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004062 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004192 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004044 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004554 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009061 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004048 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005057 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003431 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004021 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011780 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004278 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010353 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006827 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010353 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006827 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006687 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003815 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003262 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004229 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003563 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004342 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004316 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009923 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004637 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004044 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004554 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007596 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003663 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004783 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009923 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003342 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004637 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004783 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005316 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004062 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004192 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007596 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010353 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006827 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005057 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003431 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006687 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003815 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003262 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004021 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011780 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004278 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010353 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006827 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009061 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004048 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004229 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003453 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003453 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009374 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004195 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005166 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006661 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005598 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003871 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2923 % Double Excitation Contribution (+/-): 0.1159 % / 0.5918 % ||T1||/||T2|| : 11.8448 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 | | 0.684154 | | 7 3 | 1 1 | 73 | | -0.684154 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004354 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003492 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004354 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | -0.003492 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010673 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005331 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004402 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012402 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005974 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006823 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004972 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009218 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007140 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004170 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005021 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.004191 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003776 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004128 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003428 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005340 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.003565 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.003565 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003428 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005340 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005601 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.004402 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004143 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012402 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004877 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005974 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009218 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007140 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005021 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.004191 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003776 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004128 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006823 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010673 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005331 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004972 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004170 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003676 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004216 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004406 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007394 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003680 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004081 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010060 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003383 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004887 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004815 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004273 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004902 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004186 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004316 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004538 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004437 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009386 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004074 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005017 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | -0.005554 | | 2 1 5 2 | 6 4 1 1 | 74 34 | (-) 15693 | -0.003376 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004452 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.012150 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004301 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010205 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006759 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003394 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004224 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003676 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004216 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.004406 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004273 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004538 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004437 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007394 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003680 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.004081 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010060 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003383 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004887 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.004815 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004902 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004186 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004316 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003394 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.005017 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | 0.005554 | | 7 1 1 3 | 15 4 2 1 | 31 42 | (-) 23037 | 0.003376 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004452 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.012150 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004301 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010205 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.006759 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.009386 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004074 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004224 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004711 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005413 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003424 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.004394 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.005778 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005733 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004335 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006168 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004265 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004711 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005413 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003424 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.004394 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005601 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.005778 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004143 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004877 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005733 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004335 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006168 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238278 6.483861 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.238278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.238277 6.483852 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 -109.160492469738244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3371 % Double Excitation Contribution (+/-): 0.1675 % / 0.4954 % ||T1||/||T2|| : 12.2417 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 | | 0.679612 | | 7 3 | 1 1 | 73 | | 0.679612 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003332 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | 0.003332 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004301 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003544 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | -0.004301 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003544 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010842 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.005617 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008116 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005028 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | 0.004089 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004429 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003450 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003425 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005602 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003742 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003331 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003450 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003742 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003425 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005602 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003331 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008116 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009373 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004199 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005028 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006647 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005592 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003867 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003395 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005170 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010842 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.005617 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004089 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004429 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003562 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004339 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004316 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.007590 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003662 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.004129 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007590 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.004129 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009916 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003341 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.004636 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004782 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009916 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004636 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004782 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005310 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004058 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004190 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004039 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004548 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009050 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004044 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.005056 | | 5 1 2 2 | 3 4 1 1 | 35 34 | (+) 15654 | 0.003431 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | 0.004012 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.011771 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004274 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010347 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.006826 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010347 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006826 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006680 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003813 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003260 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004226 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003562 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.004339 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004316 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009916 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004636 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.004129 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004039 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004548 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007590 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003662 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.004129 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004782 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009916 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003341 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.004636 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004782 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005310 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004058 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.004190 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007590 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010347 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006826 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | 0.005056 | | 7 1 1 3 | 3 4 2 1 | 19 42 | (+) 23025 | 0.003431 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006680 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003813 | | 7 1 1 3 | 6 9 2 1 | 22 47 | (+) 23443 | 0.003260 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004012 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.011771 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004274 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010347 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.006826 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009050 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004044 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004226 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003450 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003450 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009373 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.004199 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005170 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006647 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005592 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003867 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003257 ******************************************************************************* -------------------------- 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= 0.761809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3116510663 8.4804569032 2 0.6256279181 17.0242016528 3 0.7508366852 20.4313055200 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.087118573387301 @@ 6 2 -108.773141721505667 @@ 6 3 -108.647932954436357 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3329 % Double Excitation Contribution : 7.6671 % ||T1||/||T2|| : 3.4703 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 | | 0.939730 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056765 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161524 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.102291 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192180 Printed all double excitations greater than 0.055379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9104 % Double Excitation Contribution : 6.0896 % ||T1||/||T2|| : 3.9270 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 | | 0.956602 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.062616 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056072 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065249 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054513 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050911 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193815 Printed all double excitations greater than 0.049354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6221 % Double Excitation Contribution : 20.3779 % ||T1||/||T2|| : 1.9767 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 | | -0.574038 | | 6 1 | 1 1 | 1 | | -0.228084 | | 6 1 | 2 2 | 18 | | 0.633250 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.281192 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.099175 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.191186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.178462 Printed all double excitations greater than 0.090284 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= 0.750837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311689 8.481481 2 0.625728 17.026919 3 0.750935 20.433989 Converged root to diff. -0.000099 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.647834335250607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3417 % Double Excitation Contribution : 7.6583 % ||T1||/||T2|| : 3.4724 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 | | 0.939776 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056741 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.161408 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.102220 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192189 Printed all double excitations greater than 0.055347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9163 % Double Excitation Contribution : 6.0837 % ||T1||/||T2|| : 3.9291 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 | | 0.956632 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.062591 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056020 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.065218 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.054462 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050871 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193821 Printed all double excitations greater than 0.049330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8938 % Double Excitation Contribution : 20.1062 % ||T1||/||T2|| : 1.9934 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 | | -0.573461 | | 6 1 | 1 1 | 1 | | -0.226387 | | 6 1 | 2 2 | 18 | | 0.636446 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.278537 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.098360 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.189088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.178767 Printed all double excitations greater than 0.089680 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= 0.625728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312094 8.492500 2 0.626785 17.055698 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= 0.626785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312091 8.492423 2 0.626778 17.055496 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.771991691627775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4363 % Double Excitation Contribution : 7.5637 % ||T1||/||T2|| : 3.4959 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 | | 0.940266 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056476 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.160182 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.101325 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192288 Printed all double excitations greater than 0.055004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9892 % Double Excitation Contribution : 6.0108 % ||T1||/||T2|| : 3.9543 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 | | 0.956983 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.062258 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.055445 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.064888 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.053662 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050471 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.060350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193896 Printed all double excitations greater than 0.049034 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313037 8.518161 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313034 8.518102 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.085735153009693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6315 % Double Excitation Contribution : 7.3685 % ||T1||/||T2|| : 3.5456 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 | | 0.941267 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055891 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.157640 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.099511 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192490 Printed all double excitations greater than 0.054290 ******************************************************************************* -------------------------- 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= 0.745155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2650823495 7.2132576605 2 0.6142042704 16.7133483853 3 0.7189814265 19.5644798354 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.133687290102046 @@ 6 2 -108.784565369234841 @@ 6 3 -108.679788213170255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3604 % Double Excitation Contribution (+/-): 0.3078 % / 1.3318 % ||T1||/||T2|| : 7.7453 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 | | 0.965898 | | 6 1 | 2 2 | 18 | | 0.210268 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033488 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058909 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031905 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2057 % Double Excitation Contribution (+/-): 0.3476 % / 1.4467 % ||T1||/||T2|| : 7.3981 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 | | 0.964741 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030737 | | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027738 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029356 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0572 % Double Excitation Contribution (+/-): 9.0410 % / 44.9018 % ||T1||/||T2|| : 0.9240 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 | | -0.571018 | | 6 1 | 1 1 | 1 | | 0.188837 | | 6 1 | 2 2 | 18 | | 0.260207 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.406601 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.278105 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.442014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.135731 Printed all double excitations greater than 0.146892 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= 0.718981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265175 7.215770 2 0.614425 16.719367 3 0.719744 19.585237 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= 0.719744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265174 7.215740 2 0.614421 16.719248 3 0.719731 19.584874 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.679038731837437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3634 % Double Excitation Contribution (+/-): 0.3072 % / 1.3294 % ||T1||/||T2|| : 7.7524 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 | | 0.965911 | | 6 1 | 2 2 | 18 | | 0.210290 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033461 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058838 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031865 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.026082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2105 % Double Excitation Contribution (+/-): 0.3467 % / 1.4429 % ||T1||/||T2|| : 7.4081 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 | | 0.964747 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030635 | | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027676 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.029296 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5240 % Double Excitation Contribution (+/-): 8.7362 % / 43.7398 % ||T1||/||T2|| : 0.9516 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 | | -0.579098 | | 6 1 | 1 1 | 1 | | 0.186728 | | 6 1 | 2 2 | 18 | | 0.271186 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.400840 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.273206 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.435467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.137875 Printed all double excitations greater than 0.144881 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= 0.614421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265541 7.225750 2 0.615260 16.742063 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= 0.615260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265540 7.225719 2 0.615255 16.741945 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.783514456351142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3774 % Double Excitation Contribution (+/-): 0.3048 % / 1.3178 % ||T1||/||T2|| : 7.7865 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 | | 0.965975 | | 6 1 | 2 2 | 18 | | 0.210337 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.033334 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.058460 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031644 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2327 % Double Excitation Contribution (+/-): 0.3431 % / 1.4242 % ||T1||/||T2|| : 7.4555 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 | | 0.964753 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030089 | | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.027440 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.028938 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.030167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026588 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266634 7.255494 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266633 7.255460 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 -109.132136399265278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4158 % Double Excitation Contribution (+/-): 0.2980 % / 1.2862 % ||T1||/||T2|| : 7.8818 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 | | 0.966156 | | 6 1 | 2 2 | 18 | | 0.210453 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.032982 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.057441 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.031069 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025173 ******************************************************************************* -------------------------- 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= 0.761809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3116510663 8.4804569032 2 0.6256279181 17.0242016528 3 0.7508366852 20.4313055199 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.087118573387301 @@ 7 2 -108.773141721505638 @@ 7 3 -108.647932954436428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3329 % Double Excitation Contribution : 7.6671 % ||T1||/||T2|| : 3.4703 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 | | 0.939730 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056765 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.102291 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161524 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192180 Printed all double excitations greater than 0.055379 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9104 % Double Excitation Contribution : 6.0896 % ||T1||/||T2|| : 3.9270 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 | | 0.956602 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.062616 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054513 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050911 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056072 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060949 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193815 Printed all double excitations greater than 0.049354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6221 % Double Excitation Contribution : 20.3779 % ||T1||/||T2|| : 1.9767 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 | | -0.574038 | | 7 1 | 1 1 | 1 | | -0.228084 | | 7 1 | 2 2 | 18 | | 0.633250 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.099175 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.281192 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.191186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.178462 Printed all double excitations greater than 0.090284 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= 0.750837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311689 8.481481 2 0.625728 17.026919 3 0.750935 20.433989 Converged root to diff. -0.000099 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.647834335250664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3417 % Double Excitation Contribution : 7.6583 % ||T1||/||T2|| : 3.4724 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 | | 0.939776 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056741 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.102220 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.161408 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.192189 Printed all double excitations greater than 0.055347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9163 % Double Excitation Contribution : 6.0837 % ||T1||/||T2|| : 3.9291 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 | | 0.956632 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.062591 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.054462 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050871 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056020 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060899 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.065218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.193821 Printed all double excitations greater than 0.049330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8938 % Double Excitation Contribution : 20.1062 % ||T1||/||T2|| : 1.9934 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 | | -0.573461 | | 7 1 | 1 1 | 1 | | -0.226387 | | 7 1 | 2 2 | 18 | | 0.636446 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.098360 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.278537 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.189088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.178767 Printed all double excitations greater than 0.089680 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= 0.625728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312094 8.492500 2 0.626785 17.055698 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= 0.626785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312091 8.492423 2 0.626778 17.055496 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.771991691627747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4363 % Double Excitation Contribution : 7.5637 % ||T1||/||T2|| : 3.4959 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 | | 0.940266 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.056476 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.101325 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.160182 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.192288 Printed all double excitations greater than 0.055004 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9892 % Double Excitation Contribution : 6.0108 % ||T1||/||T2|| : 3.9543 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 | | 0.956983 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.062258 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.053662 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050471 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.055445 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.060350 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.064888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.193896 Printed all double excitations greater than 0.049034 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313037 8.518161 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313034 8.518102 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.085735153009693 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6315 % Double Excitation Contribution : 7.3685 % ||T1||/||T2|| : 3.5456 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 | | 0.941267 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.055891 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.099511 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.157640 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.192490 Printed all double excitations greater than 0.054290 ******************************************************************************* -------------------------- 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= 0.745155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2650823495 7.2132576605 2 0.6142042704 16.7133483853 3 0.7189814265 19.5644798354 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.133687290102046 @@ 7 2 -108.784565369234826 @@ 7 3 -108.679788213170255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3604 % Double Excitation Contribution (+/-): 0.3078 % / 1.3318 % ||T1||/||T2|| : 7.7453 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 | | 0.965898 | | 7 1 | 2 2 | 18 | | 0.210268 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031905 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058909 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033488 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198354 Printed all double excitations greater than 0.025609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2057 % Double Excitation Contribution (+/-): 0.3476 % / 1.4467 % ||T1||/||T2|| : 7.3981 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 | | 0.964741 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030737 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029356 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027738 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026790 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.0572 % Double Excitation Contribution (+/-): 9.0410 % / 44.9018 % ||T1||/||T2|| : 0.9240 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 | | -0.571018 | | 7 1 | 1 1 | 1 | | 0.188837 | | 7 1 | 2 2 | 18 | | 0.260207 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.278105 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.406601 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.442014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.135731 Printed all double excitations greater than 0.146892 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= 0.718981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265175 7.215770 2 0.614425 16.719367 3 0.719744 19.585237 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= 0.719744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265174 7.215740 2 0.614421 16.719248 3 0.719731 19.584874 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.679038731837437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3634 % Double Excitation Contribution (+/-): 0.3072 % / 1.3294 % ||T1||/||T2|| : 7.7524 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 | | 0.965911 | | 7 1 | 2 2 | 18 | | 0.210290 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031865 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058838 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033461 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.026082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2105 % Double Excitation Contribution (+/-): 0.3467 % / 1.4429 % ||T1||/||T2|| : 7.4081 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 | | 0.964747 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030635 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.029296 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027676 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.198202 Printed all double excitations greater than 0.026755 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.5240 % Double Excitation Contribution (+/-): 8.7362 % / 43.7398 % ||T1||/||T2|| : 0.9516 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 | | -0.579098 | | 7 1 | 1 1 | 1 | | 0.186728 | | 7 1 | 2 2 | 18 | | 0.271186 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.273206 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.400840 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.435467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.137875 Printed all double excitations greater than 0.144881 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= 0.614421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265541 7.225750 2 0.615260 16.742063 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= 0.615260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265540 7.225719 2 0.615255 16.741945 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.783514456351114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3774 % Double Excitation Contribution (+/-): 0.3048 % / 1.3178 % ||T1||/||T2|| : 7.7865 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 | | 0.965975 | | 7 1 | 2 2 | 18 | | 0.210337 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031644 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.058460 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.033334 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.025476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2327 % Double Excitation Contribution (+/-): 0.3431 % / 1.4242 % ||T1||/||T2|| : 7.4555 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 | | 0.964753 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030089 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.028938 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.027440 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.030167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.198225 Printed all double excitations greater than 0.026588 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266634 7.255494 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.266634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266633 7.255460 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 -109.132136399265292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4158 % Double Excitation Contribution (+/-): 0.2980 % / 1.2862 % ||T1||/||T2|| : 7.8818 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 | | 0.966156 | | 7 1 | 2 2 | 18 | | 0.210453 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.031069 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.057441 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.032982 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025173 ******************************************************************************* -------------------------- 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= 0.805187 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3162728028 8.6062207519 2 0.3320888614 9.0365976006 3 0.7892924258 21.4777394538 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.082496836846445 @@ 8 2 -109.066680778192634 @@ 8 3 -108.609477213789489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2507 % Double Excitation Contribution : 2.7493 % ||T1||/||T2|| : 5.9476 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 | | 0.681583 | | 7 2 | 1 1 | 17 | | -0.681583 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008443 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008443 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010661 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006859 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009023 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018735 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.012916 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011375 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007446 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008941 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006773 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008191 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011781 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020423 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012734 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009780 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012315 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008585 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011604 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008126 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018735 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.012916 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011375 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007446 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012315 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008585 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008941 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006773 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008191 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011604 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008126 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010661 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006859 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009023 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011781 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020423 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012734 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009780 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007528 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008280 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008745 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019819 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009585 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008185 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015168 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008185 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009362 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019819 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009585 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009362 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009438 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008705 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008973 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015168 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011074 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006724 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011074 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006724 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020988 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020988 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013685 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013685 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009087 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007528 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008280 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008745 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015168 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008185 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015168 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008185 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019819 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009585 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009362 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019819 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009585 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009362 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009438 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008705 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008973 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020988 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011074 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006724 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011074 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006724 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020988 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013685 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013685 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009087 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010661 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006859 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008919 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009753 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009021 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014311 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008956 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007392 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008594 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.009023 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010739 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012315 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010902 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006864 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008392 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008585 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.006736 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017261 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011648 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010661 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006859 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.006736 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017261 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008956 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011648 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009021 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008594 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.009023 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008919 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010739 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012315 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010902 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006864 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008392 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008585 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009753 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014311 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.006632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7854 % Double Excitation Contribution : 4.2146 % ||T1||/||T2|| : 4.7673 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 | | 0.678948 | | 7 2 | 1 1 | 17 | | 0.678948 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.068778 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047635 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.068778 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195740 Printed all double excitations greater than 0.041059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1356 % Double Excitation Contribution : 10.8644 % ||T1||/||T2|| : 2.8643 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 | | 0.651632 | | 7 2 | 2 1 | 18 | | 0.651749 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.078276 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.078286 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.068168 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.068178 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.095170 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.069393 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.075013 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.075002 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.069378 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.095159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.188823 Printed all double excitations greater than 0.065922 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= 0.789292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316420 8.610221 2 0.332252 9.041034 3 0.789445 21.481893 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= 0.789445 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316418 8.610185 2 0.332250 9.040994 3 0.789444 21.481857 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 -108.609325892666206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2510 % Double Excitation Contribution : 2.7490 % ||T1||/||T2|| : 5.9479 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 | | 0.681579 | | 7 2 | 1 1 | 17 | | -0.681579 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008444 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008444 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010659 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006859 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.009020 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018737 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.012929 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011383 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007454 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008940 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006777 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008191 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011784 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020432 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012740 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009787 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012313 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008584 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011602 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008126 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018737 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.012929 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011383 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007454 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012313 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008584 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008940 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006777 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008191 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011602 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008126 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010659 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006859 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.009020 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011784 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020432 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012740 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009787 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007528 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008279 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008745 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019815 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009585 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008186 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015163 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008186 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009361 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019815 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009585 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009361 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009435 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008701 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008972 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015163 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011074 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006723 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011074 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006723 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020984 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020984 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013685 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013685 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009084 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007528 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008279 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008745 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015163 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008186 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015163 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008186 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019815 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009585 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009361 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019815 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009585 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009361 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009435 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008701 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008972 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020984 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011074 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006723 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011074 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006723 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020984 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013685 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013685 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009084 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010659 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006859 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008928 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009767 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.009019 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014303 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008954 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007390 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008584 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.009020 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010728 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012313 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010892 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006862 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008387 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008584 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.006715 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017270 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011641 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010659 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006859 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.006715 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017270 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008954 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011641 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.009019 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008584 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.009020 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008928 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010728 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012313 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010892 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006862 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008387 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008584 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009767 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014303 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.197232 Printed all double excitations greater than 0.006632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7887 % Double Excitation Contribution : 4.2113 % ||T1||/||T2|| : 4.7692 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 | | 0.678950 | | 7 2 | 1 1 | 17 | | 0.678950 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.068682 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.047599 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.068682 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.047599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1670 % Double Excitation Contribution : 10.8330 % ||T1||/||T2|| : 2.8690 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 | | 0.651744 | | 7 2 | 2 1 | 18 | | 0.651856 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.078200 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.078210 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.067978 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.067988 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.094987 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.069183 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.074907 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.074895 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.069170 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.094975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.188857 Printed all double excitations greater than 0.065827 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= 0.332250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319867 8.704025 2 0.336039 9.144075 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= 0.336039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319845 8.703420 2 0.336014 9.143405 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.062755660931728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2586 % Double Excitation Contribution : 2.7414 % ||T1||/||T2|| : 5.9563 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 | | 0.681379 | | 7 2 | 1 1 | 17 | | -0.681379 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008439 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008439 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006638 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006638 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010604 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006851 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008923 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018905 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013202 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011612 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011152 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007614 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008931 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006829 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008208 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011915 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020586 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012915 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011152 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009912 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012240 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008563 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011608 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008160 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018905 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013202 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011612 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011152 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007614 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012240 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008563 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008931 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006829 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008208 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011608 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008160 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010604 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006851 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008923 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011915 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020586 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012915 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011152 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009912 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007521 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008244 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008744 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019702 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009574 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008188 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015003 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008188 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009349 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019702 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009574 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009349 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009345 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008588 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008916 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015003 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011053 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006724 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011053 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006724 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020860 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020860 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013666 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013666 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009036 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007521 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008244 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008744 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015003 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008188 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015003 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008188 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019702 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009574 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009349 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019702 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009574 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009349 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009345 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008588 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008916 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020860 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011053 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006724 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011053 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006724 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020860 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013666 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013666 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009036 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010604 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006851 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011152 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009092 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010090 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008976 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014144 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008927 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007365 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008306 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008923 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011152 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006794 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010425 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012240 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010661 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006808 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008288 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008563 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017474 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011466 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010604 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006851 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011152 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006794 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017474 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008927 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011466 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008976 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008306 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008923 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011152 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009092 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010425 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012240 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010661 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006808 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008288 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008563 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010090 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014144 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.006623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8793 % Double Excitation Contribution : 4.1207 % ||T1||/||T2|| : 4.8237 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 | | 0.679054 | | 7 2 | 1 1 | 17 | | 0.679054 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065907 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.046910 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065907 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.046910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040599 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319942 8.706071 Converged root to diff. -0.000097 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.078827425679265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2587 % Double Excitation Contribution : 2.7413 % ||T1||/||T2|| : 5.9565 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 | | 0.681376 | | 7 2 | 1 1 | 17 | | -0.681376 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | 0.008441 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | -0.008441 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006638 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006638 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010603 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006851 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.008923 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.018910 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013203 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011615 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011152 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007618 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.008931 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.006831 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008208 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.011918 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.020587 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012918 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011152 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009915 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012240 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008562 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011608 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008159 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.018910 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013203 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011615 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011152 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007618 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012240 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008562 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.008931 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.006831 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008208 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011608 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008159 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010603 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006851 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.008923 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.011918 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.020587 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012918 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011152 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009915 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007521 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.008243 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008745 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019700 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.009574 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.008189 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.015001 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.008189 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.009349 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019700 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.009574 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.009349 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009343 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008585 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008915 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.015001 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.011052 | | 5 4 2 2 | 15 4 1 1 | 47 34 | 8996 | -0.006723 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.011052 | | 5 4 2 2 | 28 4 1 1 | 60 34 | 9009 | 0.006723 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020860 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020860 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013667 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.013667 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009036 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007521 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.008243 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008745 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.015001 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.008189 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.015001 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.008189 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019700 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.009574 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.009349 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019700 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.009574 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.009349 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009343 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008585 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008915 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020860 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.011052 | | 8 1 2 2 | 4 12 1 1 | 36 42 | 16372 | 0.006723 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.011052 | | 5 1 3 2 | 18 12 1 1 | 58 42 | 16394 | 0.006723 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020860 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.013667 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013667 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009036 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010603 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | -0.006851 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011152 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.009098 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010090 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008974 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014138 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008925 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.007364 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.008299 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.008923 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011152 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.006800 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.010423 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012240 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010655 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006807 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008285 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.008562 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.017474 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.011461 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010603 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | -0.006851 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011152 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.006800 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.017474 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008925 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.011461 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008974 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.008299 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.008923 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011152 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.009098 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.010423 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012240 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010655 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006807 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008285 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.008562 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010090 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014138 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.007364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197240 Printed all double excitations greater than 0.006623 ******************************************************************************* -------------------------- 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= 0.799107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2793185215 7.6006436066 2 0.3084387436 8.3930451566 3 0.7291242887 19.8404811569 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.119451118098638 @@ 8 2 -109.090330896065325 @@ 8 3 -108.669645350929102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2834 % Double Excitation Contribution (+/-): 0.1183 % / 0.5982 % ||T1||/||T2|| : 11.7707 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 | | 0.684398 | | 7 2 | 1 1 | 17 | | 0.684398 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004364 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004364 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003489 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003489 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005167 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006096 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004473 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005717 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004310 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009907 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007956 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006739 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004286 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005167 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006096 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004473 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005717 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004310 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005850 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009907 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004221 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007956 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005001 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006739 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004286 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003682 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004234 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010151 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004896 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004083 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004624 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004531 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003694 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004828 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004290 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003399 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004954 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004245 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004337 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007505 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009556 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004130 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005021 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005577 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003410 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004626 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012305 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004346 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004379 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010304 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006779 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004251 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003682 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004234 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003694 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007505 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004083 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004290 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003399 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010151 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004896 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004828 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004954 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004245 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004337 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004624 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004531 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010304 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005021 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005577 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004626 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012305 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004346 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003410 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004379 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006779 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009556 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004130 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004251 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004750 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005457 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003430 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004434 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006826 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004303 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003662 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003689 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004458 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005744 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005097 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006223 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003536 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005466 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004235 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004278 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006909 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006027 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004750 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005457 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003430 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005001 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005744 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006909 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006027 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004303 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003689 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004458 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005097 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006223 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003536 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005466 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004235 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004278 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005850 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004221 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004434 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006826 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.003386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.1461 % / 1.0903 % ||T1||/||T2|| : 8.9375 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 | | -0.686365 | | 7 2 | 1 1 | 17 | | 0.686365 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035341 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.024211 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.035341 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.024211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4492 % Double Excitation Contribution (+/-): 0.8135 % / 95.7373 % ||T1||/||T2|| : 0.1890 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 | | -0.100901 | | 6 3 | 2 1 | 34 | | -0.040618 | | 7 2 | 2 1 | 18 | | -0.040620 | | 8 1 | 1 2 | 9 | | 0.133035 | | 8 1 | 2 2 | 10 | | 0.047846 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.660028 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.660028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.037144 Printed all double excitations greater than 0.196521 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= 0.729124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279803 7.613841 2 0.309081 8.410515 3 0.731393 19.902213 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= 0.731393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279790 7.613463 2 0.309064 8.410056 3 0.731325 19.900360 Converged root to diff. 0.000068 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.667444836495207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2847 % Double Excitation Contribution (+/-): 0.1180 % / 0.5973 % ||T1||/||T2|| : 11.7815 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 | | 0.684357 | | 7 2 | 1 1 | 17 | | 0.684357 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004363 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004363 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003490 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003490 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005178 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006114 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004484 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005709 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004308 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009897 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007965 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006745 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004294 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005178 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006114 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004484 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005709 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004308 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005811 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009897 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004208 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007965 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004982 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006745 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004294 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003681 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004231 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010137 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004895 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004083 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004613 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004515 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003693 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004826 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004288 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003397 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004947 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004237 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004334 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007488 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009529 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004121 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005021 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005574 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003408 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004598 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012281 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004339 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004373 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010289 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006776 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004247 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003681 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004231 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003693 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007488 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004083 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004288 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003397 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010137 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004895 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004826 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004947 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004237 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004334 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004613 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004515 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010289 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005021 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005574 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004598 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012281 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004339 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003408 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004373 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006776 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009529 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004121 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004247 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004744 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005451 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003429 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004451 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006806 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004297 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003657 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003671 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004448 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005743 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.005077 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006215 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003521 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005447 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004225 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004276 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006860 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006041 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004744 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005451 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003429 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004982 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005743 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006860 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006041 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004297 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003671 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004448 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005077 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006215 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003521 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005447 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004225 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004276 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005811 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004208 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004451 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006806 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7699 % Double Excitation Contribution (+/-): 0.1457 % / 1.0844 % ||T1||/||T2|| : 8.9607 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 | | -0.686346 | | 7 2 | 1 1 | 17 | | 0.686346 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035053 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.024134 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.035053 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.024134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5162 % Double Excitation Contribution (+/-): 0.8084 % / 95.6754 % ||T1||/||T2|| : 0.1909 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 | | -0.102113 | | 6 3 | 2 1 | 34 | | -0.041857 | | 7 2 | 2 1 | 18 | | -0.041857 | | 8 1 | 1 2 | 9 | | 0.133777 | | 8 1 | 2 2 | 10 | | 0.047914 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.659742 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.659742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.037503 Printed all double excitations greater than 0.196452 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= 0.309064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282169 7.678212 2 0.312214 8.495769 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= 0.312214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282156 7.677849 2 0.312198 8.495329 Converged root to diff. 0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.086572042653998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2919 % Double Excitation Contribution (+/-): 0.1160 % / 0.5921 % ||T1||/||T2|| : 11.8412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.684165 | | 7 2 | 1 1 | 17 | | 0.684165 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004355 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004355 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003492 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003492 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005228 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006188 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004531 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005670 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004299 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009847 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007993 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006771 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004325 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005228 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006188 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004531 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005670 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004299 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005613 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009847 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004146 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007993 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004883 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006771 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004325 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003677 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004217 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004406 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010064 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004887 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004081 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004544 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004441 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003681 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004816 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004274 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003384 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004905 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004189 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004317 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007399 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009394 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004077 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005018 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005556 | | 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | 0.003376 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003395 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004459 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012157 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004303 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004337 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010210 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006760 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004225 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003677 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004217 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004406 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003681 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007399 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004081 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004274 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003384 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010064 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004887 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004816 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004905 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004189 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004317 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004544 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004441 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010210 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005018 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005556 | | 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | -0.003376 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004459 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012157 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004303 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003395 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004337 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006760 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009394 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004077 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004225 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004713 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005415 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003425 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004519 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006710 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004267 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003637 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003571 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004397 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005734 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004977 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006170 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003434 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005346 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004173 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004266 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006620 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006095 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004713 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005415 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003425 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004883 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005734 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006620 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006095 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004267 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003571 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004397 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004977 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006170 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003434 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005346 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004173 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004266 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005613 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004146 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004519 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006710 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8016 % Double Excitation Contribution (+/-): 0.1434 % / 1.0551 % ||T1||/||T2|| : 9.0798 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 | | -0.686260 | | 7 2 | 1 1 | 17 | | 0.686260 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033669 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.023795 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033669 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.023795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021895 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282156 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282296 7.681659 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.282295 7.681643 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.116474435385769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2923 % Double Excitation Contribution (+/-): 0.1159 % / 0.5918 % ||T1||/||T2|| : 11.8448 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 | | 0.684159 | | 7 2 | 1 1 | 17 | | 0.684159 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | -0.004355 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | -0.004355 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003491 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003491 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005230 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.006190 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.004532 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005668 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004298 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.009844 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007993 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.006772 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004327 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005230 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006190 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.004532 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005668 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004298 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005601 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.009844 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004144 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007993 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004878 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.006772 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004327 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003676 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.004216 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004406 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010061 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.004887 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.004081 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004539 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.004438 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | -0.003681 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004815 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004272 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | -0.003384 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004903 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.004187 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004316 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007395 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009388 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004075 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | 0.005017 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.005554 | | 5 4 2 2 | 28 4 1 1 | 60 34 | (-) 9009 | 0.003376 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003394 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004454 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.012152 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004302 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004335 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010206 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006760 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004224 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003676 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.004216 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004406 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | -0.003681 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007395 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.004081 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004272 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | -0.003384 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010061 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004887 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004815 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004903 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.004187 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004316 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004539 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.004438 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010206 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | 0.005017 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.005554 | | 8 1 2 2 | 4 12 1 1 | 36 42 | (-) 16372 | -0.003376 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.004454 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.012152 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004302 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003394 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004335 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006760 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009388 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004075 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004224 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004711 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005413 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | -0.003424 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004521 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006703 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004265 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003635 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.003565 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.004395 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005734 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004973 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006169 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003428 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005340 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004170 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.004266 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.006608 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006097 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004711 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005413 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | 0.003424 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004878 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005734 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.006608 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006097 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004265 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.003565 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.004395 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.004973 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006169 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003428 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005340 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004170 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.004266 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005601 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004144 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004521 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006703 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003365 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9670813572 Total MP2 energy: -109.3868918783 Total CC2 energy: -109.3961973373 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5722176 | 15.57083 | 125587.240 | 94.14 | | ^1Ag | 2 | 0.6753665 | 18.37766 | 148225.816 | 95.56 | | ^1Ag | 3 | 0.6823358 | 18.56730 | 149755.402 | 96.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5381020 | 14.64250 | 118099.744 | 98.17 | | ^3Ag | 2 | 0.6589967 | 17.93221 | 144633.050 | 98.86 | | ^3Ag | 3 | 0.6670849 | 18.15230 | 146408.217 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5017118 | 13.65227 | 110113.020 | 91.42 | | ^1B3u | 2 | 0.6135696 | 16.69608 | 134662.950 | 96.69 | | ^1B3u | 3 | 0.6323949 | 17.20834 | 138794.632 | 94.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4110612 | 11.18554 | 90217.501 | 98.21 | | ^3B3u | 2 | 0.5928345 | 16.13185 | 130112.124 | 98.90 | | ^3B3u | 3 | 0.6304874 | 17.15644 | 138375.990 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5017118 | 13.65227 | 110113.020 | 91.42 | | ^1B2u | 2 | 0.6135696 | 16.69608 | 134662.950 | 96.69 | | ^1B2u | 3 | 0.6323949 | 17.20834 | 138794.632 | 94.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4110612 | 11.18554 | 90217.501 | 98.21 | | ^3B2u | 2 | 0.5928345 | 16.13185 | 130112.124 | 98.90 | | ^3B2u | 3 | 0.6304874 | 17.15644 | 138375.990 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6823360 | 18.56731 | 149755.452 | 96.46 | | ^1B1g | 2 | 0.6875846 | 18.71013 | 150907.370 | 96.70 | | ^1B1g | 3 | 0.9642919 | 26.23972 | 211637.617 | 94.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6758065 | 18.38963 | 148322.379 | 99.03 | | ^3B1g | 2 | 0.6879920 | 18.72121 | 150996.792 | 98.92 | | ^3B1g | 3 | 0.9596849 | 26.11436 | 210626.497 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3617850 | 9.84467 | 79402.618 | 97.63 | | ^1B1u | 2 | 0.5376949 | 14.63142 | 118010.391 | 97.03 | | ^1B1u | 3 | 0.5833055 | 15.87255 | 128020.764 | 94.05 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2618768 | 7.12603 | 57475.314 | 99.48 | | ^3B1u | 2 | 0.3028796 | 8.24177 | 66474.394 | 99.45 | | ^3B1u | 3 | 0.5662048 | 15.40722 | 124267.586 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3176193 | 8.64286 | 69709.374 | 94.99 | | ^1B2g | 2 | 0.6528252 | 17.76428 | 143278.567 | 96.38 | | ^1B2g | 3 | 0.7585993 | 20.64254 | 166493.311 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2740823 | 7.45816 | 60154.101 | 98.72 | | ^3B2g | 2 | 0.6400410 | 17.41640 | 140472.768 | 98.87 | | ^3B2g | 3 | 0.7507584 | 20.42918 | 164772.425 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3176193 | 8.64286 | 69709.374 | 94.99 | | ^1B3g | 2 | 0.6528252 | 17.76428 | 143278.567 | 96.38 | | ^1B3g | 3 | 0.7585993 | 20.64254 | 166493.311 | 93.02 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2740823 | 7.45816 | 60154.101 | 98.72 | | ^3B3g | 2 | 0.6400410 | 17.41640 | 140472.768 | 98.87 | | ^3B3g | 3 | 0.7507584 | 20.42918 | 164772.425 | 98.43 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3402787 | 9.25945 | 74682.541 | 97.99 | | ^1Au | 2 | 0.3617850 | 9.84467 | 79402.623 | 97.63 | | ^1Au | 3 | 0.8218190 | 22.36283 | 180368.416 | 95.89 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3028792 | 8.24176 | 66474.302 | 99.45 | | ^3Au | 2 | 0.3391622 | 9.22907 | 74437.495 | 99.27 | | ^3Au | 3 | 0.8149051 | 22.17470 | 178850.989 | 98.77 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8239797646 2 ^1Ag -108.7208308215 3 ^1Ag -108.7138615122 1 ^3Ag -108.8580953074 2 ^3Ag -108.7372006688 3 ^3Ag -108.7291124097 1 ^1B3u -108.8944855001 2 ^1B3u -108.7826277830 3 ^1B3u -108.7638024552 1 ^3B3u -108.9851361522 2 ^3B3u -108.8033628745 3 ^3B3u -108.7657099292 1 ^1B2u -108.8944855001 2 ^1B2u -108.7826277830 3 ^1B2u -108.7638024552 1 ^3B2u -108.9851361522 2 ^3B2u -108.8033628745 3 ^3B2u -108.7657099292 1 ^1B1g -108.7138612877 2 ^1B1g -108.7086127600 3 ^1B1g -108.4319053953 1 ^3B1g -108.7203908459 2 ^3B1g -108.7082053247 3 ^3B1g -108.4365123963 1 ^1B1u -109.0344123858 2 ^1B1u -108.8585024262 3 ^1B1u -108.8128918096 1 ^3B1u -109.1343205369 2 ^3B1u -109.0933177079 3 ^3B1u -108.8299925488 1 ^1B2g -109.0785780554 2 ^1B2g -108.7433721450 3 ^1B2g -108.6375979882 1 ^3B2g -109.1221150841 2 ^3B2g -108.7561563060 3 ^3B2g -108.6454389214 1 ^1B3g -109.0785780554 2 ^1B3g -108.7433721450 3 ^1B3g -108.6375979882 1 ^3B3g -109.1221150841 2 ^3B3g -108.7561563060 3 ^3B3g -108.6454389214 1 ^1Au -109.0559186387 2 ^1Au -109.0344123624 3 ^1Au -108.5743783576 1 ^3Au -109.0933181267 2 ^3Au -109.0570351499 3 ^3Au -108.5812922620 Total SCF energy: -108.9670813572 Total RSTAR energy: -109.3961973373 Total CCSD energy: -109.3741447890 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5809589 | 15.80870 | 127505.744 | 93.46 | | ^1Ag | 2 | 0.6571998 | 17.88332 | 144238.683 | 52.54 | | ^1Ag | 3 | 0.6617855 | 18.00810 | 145245.122 | 93.59 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5450145 | 14.83060 | 119616.861 | 98.41 | | ^3Ag | 2 | 0.6478696 | 17.62943 | 142190.937 | 98.78 | | ^3Ag | 3 | 0.6670732 | 18.15199 | 146405.644 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4864463 | 13.23688 | 106762.625 | 83.15 | | ^1B3u | 2 | 0.6016334 | 16.37128 | 132043.267 | 95.91 | | ^1B3u | 3 | 0.6387870 | 17.38228 | 140197.538 | 93.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4048935 | 11.01771 | 88863.853 | 97.78 | | ^3B3u | 2 | 0.5824172 | 15.84838 | 127825.797 | 98.90 | | ^3B3u | 3 | 0.6290886 | 17.11837 | 138068.979 | 96.07 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4864463 | 13.23688 | 106762.625 | 83.15 | | ^1B2u | 2 | 0.6016334 | 16.37128 | 132043.267 | 95.91 | | ^1B2u | 3 | 0.6387870 | 17.38228 | 140197.538 | 93.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4048935 | 11.01771 | 88863.853 | 97.78 | | ^3B2u | 2 | 0.5824172 | 15.84838 | 127825.797 | 98.90 | | ^3B2u | 3 | 0.6290886 | 17.11837 | 138068.979 | 96.07 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6617854 | 18.00810 | 145245.103 | 91.79 | | ^1B1g | 2 | 0.6698655 | 18.22797 | 147018.482 | 94.05 | | ^1B1g | 3 | 0.7675831 | 20.88700 | 168465.027 | 2.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6558821 | 17.84746 | 143949.471 | 92.10 | | ^3B1g | 2 | 0.6675709 | 18.16553 | 146514.878 | 97.18 | | ^3B1g | 3 | 0.6732078 | 18.31892 | 147752.039 | 50.11 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3419085 | 9.30380 | 75040.231 | 96.29 | | ^1B1u | 2 | 0.5365056 | 14.59906 | 117749.376 | 96.23 | | ^1B1u | 3 | 0.5956652 | 16.20887 | 130733.396 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2367484 | 6.44225 | 51960.261 | 99.41 | | ^3B1u | 2 | 0.2835138 | 7.71480 | 62224.096 | 99.35 | | ^3B1u | 3 | 0.5738742 | 15.61591 | 125950.818 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3157117 | 8.59095 | 69290.701 | 94.15 | | ^1B2g | 2 | 0.6410077 | 17.44271 | 140684.920 | 95.39 | | ^1B2g | 3 | 0.7618087 | 20.72987 | 167197.689 | 93.31 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2687137 | 7.31207 | 58975.847 | 98.71 | | ^3B2g | 2 | 0.6282710 | 17.09612 | 137889.540 | 98.69 | | ^3B2g | 3 | 0.7451550 | 20.27670 | 163542.619 | 97.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3157117 | 8.59095 | 69290.701 | 94.15 | | ^1B3g | 2 | 0.6410077 | 17.44271 | 140684.920 | 95.39 | | ^1B3g | 3 | 0.7618087 | 20.72987 | 167197.689 | 93.31 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2687137 | 7.31207 | 58975.847 | 98.71 | | ^3B3g | 2 | 0.6282710 | 17.09612 | 137889.540 | 98.69 | | ^3B3g | 3 | 0.7451550 | 20.27670 | 163542.619 | 97.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3243191 | 8.82517 | 71179.807 | 97.37 | | ^1Au | 2 | 0.3419087 | 9.30381 | 75040.282 | 96.29 | | ^1Au | 3 | 0.8051874 | 21.91026 | 176718.208 | 92.85 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2835136 | 7.71480 | 62224.037 | 99.35 | | ^3Au | 2 | 0.3176994 | 8.64504 | 69726.962 | 98.97 | | ^3Au | 3 | 0.7991071 | 21.74481 | 175383.727 | 98.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7931858664 2 ^1Ag -108.7169449889 3 ^1Ag -108.7123593117 1 ^3Ag -108.8291302634 2 ^3Ag -108.7262752048 3 ^3Ag -108.7070715849 1 ^1B3u -108.8876984747 2 ^1B3u -108.7725113914 3 ^1B3u -108.7353577994 1 ^3B3u -108.9692512769 2 ^3B3u -108.7917275998 3 ^3B3u -108.7450562250 1 ^1B2u -108.8876984747 2 ^1B2u -108.7725113914 3 ^1B2u -108.7353577994 1 ^3B2u -108.9692512769 2 ^3B2u -108.7917275998 3 ^3B2u -108.7450562250 1 ^1B1g -108.7123593976 2 ^1B1g -108.7042792890 3 ^1B1g -108.6065616415 1 ^3B1g -108.7182627356 2 ^3B1g -108.7065738807 3 ^3B1g -108.7009369572 1 ^1B1u -109.0322363354 2 ^1B1u -108.8376391534 3 ^1B1u -108.7784796037 1 ^3B1u -109.1373964180 2 ^3B1u -109.0906309431 3 ^3B1u -108.8002706336 1 ^1B2g -109.0584331212 2 ^1B2g -108.7331371224 3 ^1B2g -108.6123360580 1 ^3B2g -109.1054310570 2 ^3B2g -108.7458738108 3 ^3B2g -108.6289897797 1 ^1B3g -109.0584331212 2 ^1B3g -108.7331371224 3 ^1B3g -108.6123360580 1 ^3B3g -109.1054310570 2 ^3B3g -108.7458738108 3 ^3B3g -108.6289897797 1 ^1Au -109.0498257217 2 ^1Au -109.0322361041 3 ^1Au -108.5689573786 1 ^3Au -109.0906312125 2 ^3Au -109.0564453714 3 ^3Au -108.5750377230 Total SCF energy: -108.9670813572 Total RSTAR energy: -109.3741447890 Total CC3 energy: -109.3987696396 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5695336 | 15.49780 | 124998.183 | 66.09 | | ^1Ag | 2 | 0.5822452 | 15.84370 | 127788.045 | 44.99 | | ^1Ag | 3 | 0.6450232 | 17.55197 | 141566.222 | 72.61 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5389650 | 14.66598 | 118289.144 | 97.96 | | ^3Ag | 2 | 0.6365148 | 17.32045 | 139698.850 | 98.17 | | ^3Ag | 3 | 0.6604990 | 17.97309 | 144962.780 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4717088 | 12.83585 | 103528.115 | 70.79 | | ^1B3u | 2 | 0.5878451 | 15.99608 | 129017.078 | 94.77 | | ^1B3u | 3 | 0.6296775 | 17.13440 | 138198.245 | 86.46 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4019003 | 10.93626 | 88206.929 | 96.56 | | ^3B3u | 2 | 0.5704194 | 15.52190 | 125192.578 | 98.32 | | ^3B3u | 3 | 0.5728548 | 15.58817 | 125727.085 | 37.97 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4717088 | 12.83585 | 103528.115 | 70.79 | | ^1B2u | 2 | 0.5878451 | 15.99608 | 129017.078 | 94.77 | | ^1B2u | 3 | 0.6296775 | 17.13440 | 138198.245 | 86.46 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4019003 | 10.93626 | 88206.929 | 96.56 | | ^3B2u | 2 | 0.5704194 | 15.52190 | 125192.578 | 98.32 | | ^3B2u | 3 | 0.5728548 | 15.58817 | 125727.085 | 37.97 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6450225 | 17.55196 | 141566.081 | 60.93 | | ^1B1g | 2 | 0.6514032 | 17.72558 | 142966.485 | 22.89 | | ^1B1g | 3 | 0.6545794 | 17.81201 | 143663.571 | 88.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5810318 | 15.81068 | 127521.740 | 4.09 | | ^3B1g | 2 | 0.6201103 | 16.87406 | 136098.478 | 9.76 | | ^3B1g | 3 | 0.6352341 | 17.28560 | 139417.765 | 43.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3360130 | 9.14338 | 73746.321 | 95.88 | | ^1B1u | 2 | 0.5051840 | 13.74675 | 110875.060 | 95.85 | | ^1B1u | 3 | 0.5886017 | 16.01667 | 129183.136 | 92.38 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2382772 | 6.48385 | 52295.794 | 99.34 | | ^3B1u | 2 | 0.2822948 | 7.68163 | 61956.557 | 99.29 | | ^3B1u | 3 | 0.5669438 | 15.42733 | 124429.787 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3130345 | 8.51810 | 68703.128 | 92.63 | | ^1B2g | 2 | 0.6267779 | 17.05550 | 137561.858 | 93.99 | | ^1B2g | 3 | 0.7509353 | 20.43399 | 164811.248 | 79.89 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2666332 | 7.25546 | 58519.232 | 98.42 | | ^3B2g | 2 | 0.6152552 | 16.74195 | 135032.903 | 98.23 | | ^3B2g | 3 | 0.7197309 | 19.58487 | 157962.674 | 47.52 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3130345 | 8.51810 | 68703.128 | 92.63 | | ^1B3g | 2 | 0.6267779 | 17.05550 | 137561.858 | 93.99 | | ^1B3g | 3 | 0.7509353 | 20.43399 | 164811.248 | 79.89 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2666332 | 7.25546 | 58519.232 | 98.42 | | ^3B3g | 2 | 0.6152552 | 16.74195 | 135032.903 | 98.23 | | ^3B3g | 3 | 0.7197309 | 19.58487 | 157962.674 | 47.52 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3199422 | 8.70607 | 70219.199 | 97.26 | | ^1Au | 2 | 0.3360140 | 9.14341 | 73746.543 | 95.88 | | ^1Au | 3 | 0.7894437 | 21.48186 | 173262.874 | 89.17 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2822952 | 7.68164 | 61956.635 | 99.29 | | ^3Au | 2 | 0.3121976 | 8.49533 | 68519.452 | 98.80 | | ^3Au | 3 | 0.7313248 | 19.90036 | 160507.240 | 3.52 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8292360052 2 ^1Ag -108.8165244612 3 ^1Ag -108.7537464679 1 ^3Ag -108.8598046362 2 ^3Ag -108.7622548409 3 ^3Ag -108.7382706090 1 ^1B3u -108.9270608353 2 ^1B3u -108.8109245725 3 ^1B3u -108.7690920972 1 ^3B3u -108.9968692941 2 ^3B3u -108.8283502771 3 ^3B3u -108.8259148865 1 ^1B2u -108.9270608353 2 ^1B2u -108.8109245725 3 ^1B2u -108.7690920972 1 ^3B2u -108.9968692941 2 ^3B2u -108.8283502771 3 ^3B2u -108.8259148865 1 ^1B1g -108.7537471068 2 ^1B1g -108.7473663992 3 ^1B1g -108.7441902409 1 ^3B1g -108.8177378358 2 ^3B1g -108.7786593407 3 ^3B1g -108.7635355565 1 ^1B1u -109.0627566763 2 ^1B1u -108.8935856883 3 ^1B1u -108.8101679561 1 ^3B1u -109.1604924697 2 ^3B1u -109.1164747942 3 ^3B1u -108.8318258086 1 ^1B2g -109.0857351530 2 ^1B2g -108.7719916916 3 ^1B2g -108.6478343353 1 ^3B2g -109.1321363993 2 ^3B2g -108.7835144564 3 ^3B2g -108.6790387318 1 ^1B3g -109.0857351530 2 ^1B3g -108.7719916916 3 ^1B3g -108.6478343353 1 ^3B3g -109.1321363993 2 ^3B3g -108.7835144564 3 ^3B3g -108.6790387318 1 ^1Au -109.0788274257 2 ^1Au -109.0627556609 3 ^1Au -108.6093258927 1 ^3Au -109.1164744354 2 ^3Au -109.0865720427 3 ^3Au -108.6674448365 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 55022.534 13855.931 Date and time (Linux) : Sat Jan 25 13:12:17 2020 Host name : nazare021.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 15 hours 17 minutes 6 seconds Total wall time used in DALTON: 3 hours 50 minutes 57 seconds Date and time (Linux) : Sat Jan 25 13:12:17 2020 Host name : nazare021.cluster