************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Fri Jan 24 18:36:37 2020 Host name : nazare051.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.85000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.666221 0.000000 1.000000 0.000000 IC 5.666221 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 89191.55 MHz ( 2.975110 cm-1) @ Nuclear repulsion energy : 28.823529411765 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.43 seconds Total CPU time used in HERMIT: 2.63 seconds Total wall time used in HERMIT: 0.67 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.760481 -1.421138 -0.420211 Huckel EHT eigenvalues for symmetry : 2 -0.690547 Huckel EHT eigenvalues for symmetry : 3 -0.690547 Huckel EHT eigenvalues for symmetry : 5 -15.721228 -0.794022 -0.160519 Huckel EHT eigenvalues for symmetry : 6 -0.326853 Huckel EHT eigenvalues for symmetry : 7 -0.326853 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 18:36:38 2020 Host name : nazare051.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -108.288178592 4.19D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.996800 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.817965403 9.99D-01 -5.30D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.972076 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.848717271 1.60D-01 -3.08D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983226 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.850618273 3.57D-02 -1.90D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982732 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.850732907 4.30D-03 -1.15D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982976 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.850734990 4.62D-04 -2.08D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982968 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.850735010 6.92D-05 -2.00D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982973 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.850735011 1.03D-05 -5.72D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.982973 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.850735011 7.74D-07 -1.23D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.850735010839 7.74D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.61020492 -1.61157146 -0.65013040 0.29446835 0.38916979 0.77152769 1.07055180 1.23551555 1.63554151 2.54309320 2.60136983 3.04811347 3.08070909 3.44053298 5.00048723 6.66250456 6.80350939 7.27105462 7.41799896 8.87330312 9.03500504 9.17877326 9.32720160 2 B3u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710 2.77568964 3.13179782 3.82035999 6.81874141 7.32098621 8.53987508 8.68412231 8.76067658 10.72887716 12.90123134 26.09687678 3 B2u -0.71663921 0.33306464 1.11307064 1.30612947 2.44296710 2.77568964 3.13179782 3.82035999 6.81874141 7.32098621 8.53987508 8.68412231 8.76067658 10.72887716 12.90123134 26.09687678 4 B1g 0.77152769 2.54309320 3.08070909 6.80350939 7.41799896 8.87330312 9.17877326 10.40597399 5 B1u -15.59518475 -0.70896068 0.27931940 0.61024184 0.98592916 1.16840569 1.40656770 1.90242314 2.67170687 3.02268840 3.49705327 3.61664571 4.05907930 4.62137498 6.51829194 7.32265342 7.56618734 8.14698757 8.61991042 9.78061842 10.03955458 11.68416913 6 B2g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596 3.05981697 3.51707377 5.39469170 7.88053098 8.61807566 8.89878281 9.21154678 10.28440112 14.15770698 19.39236801 27.36098158 7 B3g 0.24381366 0.57317218 1.36104180 1.82356740 2.99204596 3.05981697 3.51707377 5.39469170 7.88053098 8.61807566 8.89878281 9.21154678 10.28440112 14.15770698 19.39236801 27.36098158 8 Au 1.16840569 3.02268840 4.05907930 7.56618734 8.14698757 9.78061842 11.72263962 13.10289757 E(LUMO) : 0.24381366 au (symmetry 7) - E(HOMO) : -0.65013040 au (symmetry 1) ------------------------------------------ gap : 0.89394407 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.562 0.298 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.850735010839 @ Nuclear repulsion: 28.823529411765 @ Electronic energy: -137.674264422603 @ Final gradient norm: 0.000000774279 Date and time (Linux) : Fri Jan 24 18:36:38 2020 Host name : nazare051.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7085 -0.0175 0.0040 0.0933 -0.0120 0.0000 -0.1395 2 N :s 0.0126 0.7053 0.2082 0.1286 0.0051 0.0000 -0.8827 3 N :s -0.0001 -0.0024 -0.0247 -0.8373 0.5305 0.0000 2.3069 4 N :s -0.0037 -0.1455 0.0761 -0.1471 0.2703 -0.0000 -0.3285 5 N :s -0.0041 -0.1596 0.2257 3.1104 -0.5913 -0.0000 -3.0105 6 N :pz -0.0101 -0.4784 0.7365 -0.1954 -0.1491 0.0000 0.1729 7 N :pz 0.0030 0.0102 -0.0027 0.2440 0.3582 0.0000 -0.0167 8 N :pz 0.0052 0.1820 -0.1536 -1.0202 -1.8065 0.0000 -0.7562 9 N :pz 0.0024 0.1062 -0.0834 0.1501 2.2074 0.0000 1.8818 10 N :dxx -0.0007 -0.0013 0.0016 -0.0312 0.0085 -0.0801 0.0630 11 N :dyy -0.0007 -0.0013 0.0016 -0.0312 0.0085 0.0801 0.0630 12 N :dzz -0.0002 0.0093 -0.0068 -0.0270 -0.0022 0.0000 -0.0053 13 N :dxx -0.0007 -0.0077 0.0055 -0.0542 0.0121 0.3506 0.1142 14 N :dyy -0.0007 -0.0077 0.0055 -0.0542 0.0121 -0.3506 0.1142 15 N :dzz 0.0007 0.0081 -0.0081 -0.0837 0.1078 -0.0000 0.3650 16 N :dxx -0.0001 -0.0011 -0.0099 -0.5833 0.2739 -0.3155 1.2664 17 N :dyy -0.0001 -0.0011 -0.0099 -0.5833 0.2739 0.3155 1.2664 18 N :dzz 0.0000 0.0040 -0.0127 -0.5904 -0.1364 0.0000 -0.1817 19 N :fxxz 0.0001 0.0003 -0.0012 0.0077 0.0142 0.0024 0.0061 20 N :fyyz 0.0001 0.0003 -0.0012 0.0077 0.0142 -0.0024 0.0061 21 N :fzzz -0.0002 -0.0023 0.0015 0.0055 0.0102 -0.0000 0.0080 22 N :fxxz -0.0001 -0.0058 0.0052 0.1125 0.1826 -0.0013 0.0344 23 N :fyyz -0.0001 -0.0058 0.0052 0.1125 0.1826 0.0013 0.0344 24 N :fzzz -0.0002 -0.0073 0.0061 0.1059 0.2620 -0.0000 0.2669 25 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 -0.0336 0.0243 26 N :g500 -0.0001 0.0007 -0.0006 -0.0192 0.0106 -0.0000 0.0487 27 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 -0.0355 0.0188 28 N :g500 -0.0000 0.0003 -0.0003 -0.0096 0.0053 0.0336 0.0243 29 N :g500 -0.0002 0.0007 -0.0001 -0.0167 0.0012 0.0355 0.0188 30 N :g500 -0.0001 0.0009 -0.0008 -0.0052 -0.0080 0.0000 -0.0233 Orbital 8 9 10 11 12 13 1 N :s 0.1897 0.0562 -0.0000 0.2003 0.3700 -0.0000 2 N :s 1.0820 0.2635 -0.0000 0.5024 0.8889 -0.0000 3 N :s -0.8871 0.8590 -0.0000 -5.3284 -3.0768 -0.0000 4 N :s 2.7589 5.1304 0.0000 5.3632 6.7707 0.0000 5 N :s 2.0119 -0.9800 0.0000 2.2274 2.0237 0.0000 6 N :pz 0.5030 -0.3752 0.0000 0.0752 -0.3591 0.0000 7 N :pz 0.2973 -4.5065 -0.0000 -0.8058 0.1051 0.0000 8 N :pz -1.7814 17.2328 0.0000 4.6935 -1.5712 -0.0000 9 N :pz 1.2196 0.7584 -0.0000 -1.5123 0.7246 0.0000 10 N :dxx -0.0463 -0.0036 0.1491 -0.0967 -0.1342 0.1205 11 N :dyy -0.0463 -0.0036 -0.1491 -0.0967 -0.1342 -0.1205 12 N :dzz -0.0862 -0.0990 -0.0000 -0.0353 -0.1786 -0.0000 13 N :dxx -0.1004 -0.1062 -0.9844 -0.2351 -0.3241 -0.8583 14 N :dyy -0.1004 -0.1062 0.9844 -0.2351 -0.3241 0.8583 15 N :dzz 0.0904 0.7389 0.0000 -0.8907 0.0949 0.0000 16 N :dxx -0.5183 0.6568 0.2397 -1.2828 -0.8522 0.1525 17 N :dyy -0.5183 0.6568 -0.2397 -1.2828 -0.8522 -0.1525 18 N :dzz -1.8546 -2.9649 -0.0000 0.0361 -1.8273 -0.0000 19 N :fxxz 0.0171 -0.0809 -0.0152 -0.0437 0.0282 0.0342 20 N :fyyz 0.0171 -0.0809 0.0152 -0.0437 0.0282 -0.0342 21 N :fzzz 0.0158 -0.0533 0.0000 -0.0327 0.0326 0.0000 22 N :fxxz 0.1943 -1.8191 0.1848 -0.5099 0.2509 -0.2946 23 N :fyyz 0.1943 -1.8191 -0.1848 -0.5099 0.2509 0.2946 24 N :fzzz 0.3739 -1.4250 -0.0000 -1.0756 0.5947 0.0000 25 N :g500 -0.0113 0.0080 0.0735 -0.0480 -0.0363 0.0554 26 N :g500 -0.0226 0.0160 0.0000 -0.0960 -0.0726 0.0000 27 N :g500 -0.0401 -0.0390 0.0794 -0.0372 -0.1024 0.0533 28 N :g500 -0.0113 0.0080 -0.0735 -0.0480 -0.0363 -0.0554 29 N :g500 -0.0401 -0.0390 -0.0794 -0.0372 -0.1024 -0.0533 30 N :g500 -0.0441 -0.1143 -0.0000 0.0445 -0.0966 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703 2 N :px -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970 3 N :px -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232 4 N :px -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496 5 N :dxz -0.0104 0.0058 -0.1655 0.0538 0.0000 -0.2833 0.0352 6 N :dxz -0.0359 0.0162 0.7880 -0.3805 -0.0000 2.3682 -0.2209 7 N :dxz -0.0243 0.0076 -1.0032 0.2993 0.0000 -0.9476 0.2163 8 N :fxxx 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706 9 N :fxyy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706 10 N :fxzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898 11 N :fxxx -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069 12 N :fxyy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069 13 N :fxzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732 14 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131 15 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131 16 N :g500 -0.0004 0.0010 -0.0847 0.0356 0.0000 -0.2002 0.0254 Orbital 8 9 10 11 1 N :px 0.2864 -0.0000 0.2023 2.1875 2 N :px 0.8670 0.0000 -0.2948 -0.8918 3 N :px -0.7828 0.0000 2.1958 -1.9462 4 N :px -0.0888 0.0000 -0.2196 -0.4557 5 N :dxz 0.0602 0.0000 1.5431 -0.3465 6 N :dxz -0.4420 0.0000 -6.7489 2.8169 7 N :dxz 0.7314 0.0000 0.8549 -0.5423 8 N :fxxx -0.0073 0.0227 0.0109 0.0085 9 N :fxyy -0.0073 -0.0681 0.0109 0.0085 10 N :fxzz 0.0809 -0.0000 0.0050 -0.5053 11 N :fxxx 0.3030 -0.0297 -0.2644 0.0159 12 N :fxyy 0.3030 0.0891 -0.2644 0.0159 13 N :fxzz -0.7869 -0.0000 -0.5241 0.6996 14 N :g500 0.0142 -0.1218 0.5408 -0.2401 15 N :g500 0.0142 0.3654 0.5408 -0.2401 16 N :g500 0.0595 -0.0000 0.8876 -0.4247 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6823 -0.2557 0.0601 0.6865 -0.0000 0.1654 -0.6703 2 N :py -0.0151 0.6942 0.6120 2.0247 0.0000 0.4505 1.9970 3 N :py -0.0553 -3.0329 -3.0043 -8.2815 0.0000 -2.5049 -8.6232 4 N :py -0.0769 1.0720 0.4245 0.6952 0.0000 0.1982 0.7496 5 N :dyz -0.0104 0.0058 -0.1655 0.0538 -0.0000 -0.2833 0.0352 6 N :dyz -0.0359 0.0162 0.7880 -0.3805 0.0000 2.3682 -0.2209 7 N :dyz -0.0243 0.0076 -1.0032 0.2993 -0.0000 -0.9476 0.2163 8 N :fxxy 0.0001 0.0190 0.0145 0.0496 -0.0436 0.0137 0.0706 9 N :fyyy 0.0001 0.0190 0.0145 0.0496 0.0145 0.0137 0.0706 10 N :fyzz 0.0041 0.0184 0.0061 0.0622 -0.0000 -0.0244 0.0898 11 N :fxxy -0.0007 0.3330 0.2767 0.9562 0.3900 0.2223 1.3069 12 N :fyyy -0.0007 0.3330 0.2767 0.9562 -0.1300 0.2223 1.3069 13 N :fyzz 0.0046 0.3300 0.3653 0.9365 -0.0000 0.5417 1.0732 14 N :g500 0.0007 0.0013 -0.0636 0.0312 0.0051 -0.1346 0.0131 15 N :g500 0.0007 0.0013 -0.0636 0.0312 -0.0017 -0.1346 0.0131 16 N :g500 -0.0004 0.0010 -0.0847 0.0356 -0.0000 -0.2002 0.0254 Orbital 8 9 10 11 1 N :py 0.2864 -0.0000 0.2023 2.1875 2 N :py 0.8670 0.0000 -0.2948 -0.8918 3 N :py -0.7828 0.0000 2.1958 -1.9462 4 N :py -0.0888 0.0000 -0.2196 -0.4557 5 N :dyz 0.0602 0.0000 1.5431 -0.3465 6 N :dyz -0.4420 -0.0000 -6.7489 2.8169 7 N :dyz 0.7314 0.0000 0.8549 -0.5423 8 N :fxxy -0.0073 -0.0681 0.0109 0.0085 9 N :fyyy -0.0073 0.0227 0.0109 0.0085 10 N :fyzz 0.0809 0.0000 0.0050 -0.5053 11 N :fxxy 0.3030 0.0891 -0.2644 0.0159 12 N :fyyy 0.3030 -0.0297 -0.2644 0.0159 13 N :fyzz -0.7869 -0.0000 -0.5241 0.6996 14 N :g500 0.0142 0.3654 0.5408 -0.2401 15 N :g500 0.0142 -0.1218 0.5408 -0.2401 16 N :g500 0.0595 0.0000 0.8876 -0.4247 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1602 -0.2982 -0.2410 0.0000 1.0022 1.9458 1.5072 2 N :dxy -0.7013 1.9688 1.7165 -0.0000 -4.2773 -7.5613 -5.6604 3 N :dxy 0.6309 -0.4793 -0.3050 0.0000 0.3684 0.5350 0.3750 4 N :fxyz -0.0049 0.0305 -0.0683 0.0000 -0.3641 0.5706 -0.4788 5 N :fxyz 0.0026 -0.3695 0.5892 -0.0000 0.1413 -0.3469 0.2387 6 N :g500 0.0671 -0.1471 -0.1109 -0.1923 0.3818 0.7520 0.6660 7 N :g500 0.0671 -0.1471 -0.1109 0.1923 0.3818 0.7520 0.6660 8 N :g500 0.0709 -0.1588 -0.1067 0.0000 0.7073 0.8686 0.2232 Orbital 8 1 N :dxy -1.9282 2 N :dxy 12.4710 3 N :dxy -0.6231 4 N :fxyz -0.0687 5 N :fxyz 0.0504 6 N :g500 -1.4054 7 N :g500 -1.4054 8 N :g500 -1.3654 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7094 -0.0030 0.0207 -0.0948 -0.0286 -0.0000 -0.1405 2 N :s 0.0098 0.5883 0.2921 -0.2533 0.2396 -0.0000 -0.6742 3 N :s 0.0010 0.0051 0.2225 1.6362 -0.5990 -0.0000 3.0047 4 N :s -0.0002 0.0448 9.4033 7.9136 -23.2146 -0.0000 15.0563 5 N :s -0.0044 -0.0035 14.0685 -38.1142 -14.9194 -0.0000 -28.1297 6 N :pz -0.0073 0.3715 0.1008 0.1162 0.0527 0.0000 -0.6110 7 N :pz 0.0039 0.0010 0.6345 0.4972 -1.4815 -0.0000 1.3444 8 N :pz -0.0011 -0.0698 -9.5184 -4.7545 22.7399 0.0000 -15.1236 9 N :pz 0.0019 -0.0051 -5.4920 8.9985 5.3839 0.0000 5.5758 10 N :dxx -0.0007 0.0019 -0.0048 0.0396 0.0153 0.0715 0.0663 11 N :dyy -0.0007 0.0019 -0.0048 0.0396 0.0153 -0.0715 0.0663 12 N :dzz -0.0003 0.0007 -0.0258 0.0130 0.0482 0.0000 -0.0161 13 N :dxx -0.0002 0.0012 -0.0469 0.0571 0.1198 -0.3147 0.0757 14 N :dyy -0.0002 0.0012 -0.0469 0.0571 0.1198 0.3147 0.0757 15 N :dzz -0.0003 0.0015 0.5384 0.5223 -1.2921 -0.0000 1.3054 16 N :dxx 0.0002 0.0106 0.0629 1.9644 -0.2603 0.7104 2.9390 17 N :dyy 0.0002 0.0106 0.0629 1.9644 -0.2603 -0.7104 2.9390 18 N :dzz 0.0006 0.0078 1.5802 2.2478 -4.0533 -0.0000 3.9253 19 N :fxxz -0.0000 0.0006 0.0168 0.0129 -0.0389 0.0050 0.0374 20 N :fyyz -0.0000 0.0006 0.0168 0.0129 -0.0389 -0.0050 0.0374 21 N :fzzz -0.0001 0.0000 -0.0161 -0.0132 0.0376 0.0000 -0.0343 22 N :fxxz 0.0004 0.0052 0.4825 0.3190 -1.1355 -0.1004 0.9250 23 N :fyyz 0.0004 0.0052 0.4825 0.3190 -1.1355 0.1004 0.9250 24 N :fzzz 0.0003 0.0043 0.3261 0.2544 -0.7600 -0.0000 0.7020 25 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 0.0283 0.0252 26 N :g500 -0.0002 0.0006 -0.0033 0.0306 0.0079 0.0000 0.0504 27 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 0.0434 0.0019 28 N :g500 -0.0001 0.0003 -0.0017 0.0153 0.0040 -0.0283 0.0252 29 N :g500 -0.0001 0.0003 -0.0188 0.0110 0.0399 -0.0434 0.0019 30 N :g500 -0.0000 0.0002 -0.0071 0.0001 0.0134 0.0000 -0.0081 Orbital 8 9 10 11 12 1 N :s -0.1883 -0.0802 0.0000 -0.3383 -0.0234 2 N :s -1.3161 -0.2682 0.0000 -0.5883 -0.1486 3 N :s 1.7443 4.4628 0.0000 7.5603 2.4965 4 N :s -27.5919 40.0070 0.0000 -25.4915 -2.7442 5 N :s -26.7627 -5.6174 -0.0000 -27.1860 5.1013 6 N :pz 0.5233 0.9850 -0.0000 -0.4866 -0.0717 7 N :pz -1.2914 4.3381 0.0000 0.1021 0.3576 8 N :pz 24.7187 -49.1695 -0.0000 11.0221 -4.5568 9 N :pz 6.9191 -0.7567 -0.0000 6.0726 -1.2274 10 N :dxx 0.0551 0.0431 -0.1018 0.1814 -0.0130 11 N :dyy 0.0551 0.0431 0.1018 0.1814 -0.0130 12 N :dzz 0.1022 -0.0744 -0.0000 0.1196 0.0773 13 N :dxx 0.2333 -0.0950 0.7076 0.5835 0.2819 14 N :dyy 0.2333 -0.0950 -0.7076 0.5835 0.2819 15 N :dzz -0.9337 3.4792 0.0000 0.5824 0.1491 16 N :dxx 1.4712 2.5771 -0.6967 3.0247 -0.2362 17 N :dyy 1.4712 2.5771 0.6967 3.0247 -0.2362 18 N :dzz -2.7691 7.5235 0.0000 0.3725 0.5499 19 N :fxxz -0.0329 0.1062 -0.0159 0.0004 -0.0014 20 N :fyyz -0.0329 0.1062 0.0159 0.0004 -0.0014 21 N :fzzz 0.0312 -0.0953 -0.0000 0.0100 0.0401 22 N :fxxz -1.0472 3.0224 0.5766 -0.0122 1.2863 23 N :fyyz -1.0472 3.0224 -0.5766 -0.0122 1.2863 24 N :fzzz -0.6689 2.1695 0.0000 0.1409 0.2344 25 N :g500 0.0249 0.0200 -0.0484 0.0726 -0.0040 26 N :g500 0.0498 0.0399 -0.0000 0.1451 -0.0080 27 N :g500 0.0677 -0.0528 -0.1084 0.1026 -0.0042 28 N :g500 0.0249 0.0200 0.0484 0.0726 -0.0040 29 N :g500 0.0677 -0.0528 0.1084 0.1026 -0.0042 30 N :g500 0.0209 -0.0239 -0.0000 0.0257 0.0510 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.4757 -0.5915 -0.5688 -0.5664 0.4977 -0.0000 0.5868 2 N :px 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804 3 N :px -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337 4 N :px 1.3978 2.7149 -2.2922 -0.3458 -1.9008 -0.0000 -0.4474 5 N :dxz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260 6 N :dxz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535 7 N :dxz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087 8 N :fxxx 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033 9 N :fxyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033 10 N :fxzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388 11 N :fxxx 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681 12 N :fxyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681 13 N :fxzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351 14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053 15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053 16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827 Orbital 8 9 10 1 N :px -0.6402 -1.9582 0.0000 2 N :px -1.6138 -0.7913 -0.0000 3 N :px -0.1396 1.1491 0.0000 4 N :px -0.9519 -0.0900 -0.0000 5 N :dxz 0.3570 -0.1289 -0.0000 6 N :dxz 1.0009 2.4403 0.0000 7 N :dxz 2.3462 1.1726 -0.0000 8 N :fxxx -0.0427 0.0085 0.0774 9 N :fxyy -0.0427 0.0085 -0.2323 10 N :fxzz -0.0906 -0.2757 0.0000 11 N :fxxx -0.3952 -0.2741 -0.1111 12 N :fxyy -0.3952 -0.2741 0.3334 13 N :fxzz -1.7718 -1.1339 -0.0000 14 N :g500 0.1952 -0.2589 0.1785 15 N :g500 0.1952 -0.2589 -0.5354 16 N :g500 0.2797 0.2964 -0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.4757 -0.5915 -0.5688 -0.5664 0.4977 0.0000 0.5868 2 N :py 0.2391 0.7995 0.1930 -4.4424 -1.5474 -0.0000 -3.7804 3 N :py -0.8092 -2.8452 -5.7375 23.4476 0.2577 0.0000 21.2337 4 N :py 1.3978 2.7149 -2.2922 -0.3458 -1.9008 0.0000 -0.4474 5 N :dyz -0.0012 -0.0337 0.0514 0.0317 0.0944 0.0000 -0.0260 6 N :dyz 0.0388 0.0892 0.2716 -0.9451 0.0951 -0.0000 -0.5535 7 N :dyz -0.1659 -0.6851 4.1512 -4.1228 2.9736 -0.0000 -3.3087 8 N :fxxy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 -0.0523 -0.1033 9 N :fyyy 0.0070 0.0203 -0.0009 -0.0970 -0.0473 0.0174 -0.1033 10 N :fyzz 0.0041 0.0148 -0.0347 0.0056 -0.0859 0.0000 -0.0388 11 N :fxxy 0.1065 0.3398 0.1876 -2.0650 -0.5139 0.5831 -2.2681 12 N :fyyy 0.1065 0.3398 0.1876 -2.0650 -0.5139 -0.1944 -2.2681 13 N :fyzz 0.1320 0.4333 -0.4100 -1.4102 -1.6832 -0.0000 -1.2351 14 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 -0.0136 -0.0053 15 N :g500 -0.0039 -0.0163 0.0239 0.0310 0.0656 0.0045 -0.0053 16 N :g500 -0.0050 -0.0185 0.0780 -0.0595 0.1404 0.0000 -0.0827 Orbital 8 9 10 1 N :py -0.6402 -1.9582 0.0000 2 N :py -1.6138 -0.7913 -0.0000 3 N :py -0.1396 1.1491 0.0000 4 N :py -0.9519 -0.0900 -0.0000 5 N :dyz 0.3570 -0.1289 -0.0000 6 N :dyz 1.0009 2.4403 -0.0000 7 N :dyz 2.3462 1.1726 -0.0000 8 N :fxxy -0.0427 0.0085 -0.2323 9 N :fyyy -0.0427 0.0085 0.0774 10 N :fyzz -0.0906 -0.2757 0.0000 11 N :fxxy -0.3952 -0.2741 0.3334 12 N :fyyy -0.3952 -0.2741 -0.1111 13 N :fyzz -1.7718 -1.1339 -0.0000 14 N :g500 0.1952 -0.2589 -0.5354 15 N :g500 0.1952 -0.2589 0.1785 16 N :g500 0.2797 0.2964 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1431 -0.2037 0.0292 0.0000 -0.7778 0.5555 -0.7338 2 N :dxy -0.6295 1.4152 -1.0791 -0.0000 2.4423 0.9327 3.9059 3 N :dxy 1.4209 -1.3933 -0.5580 0.0000 -0.9802 -0.1089 -0.4612 4 N :fxyz 0.0100 -0.0317 -0.0517 -0.0000 -0.2279 -0.2333 1.0514 5 N :fxyz -0.2008 1.1532 1.5319 -0.0000 1.3322 0.5618 0.5174 6 N :g500 0.0567 -0.0968 -0.0022 0.2185 -0.2405 -0.1971 -0.4323 7 N :g500 0.0567 -0.0968 -0.0022 -0.2185 -0.2405 -0.1971 -0.4323 8 N :g500 0.0867 -0.2168 -0.0809 0.0000 -1.0138 -0.3009 -1.1855 Orbital 8 1 N :dxy -3.9372 2 N :dxy 19.8259 3 N :dxy -1.0096 4 N :fxyz -0.1232 5 N :fxyz -1.1098 6 N :g500 -2.0658 7 N :g500 -2.0658 8 N :g500 -1.6306 Total CPU time used in SIRIUS : 0.60 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Fri Jan 24 18:36:38 2020 Host name : nazare051.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6102 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.5952 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 : -109.2100538316589109 Iter. 1: Coupled cluster CC2 energy : -109.2099568443295965 Iter. 2: Coupled cluster CC2 energy : -109.2126026011146820 Iter. 3: Coupled cluster CC2 energy : -109.2129286138567466 Iter. 4: Coupled cluster CC2 energy : -109.2128838032718221 Iter. 5: Coupled cluster CC2 energy : -109.2128818092177767 Iter. 6: Coupled cluster CC2 energy : -109.2128831447471526 Iter. 7: Coupled cluster CC2 energy : -109.2128831044238524 Iter. 8: Coupled cluster CC2 energy : -109.2128830686700240 Iter. 9: Coupled cluster CC2 energy : -109.2128830711442333 CC2 energy converged to within 0.10D-07 is -109.212883071144 Final 2-norm of the CC vector function: 3.47785237D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507350108 Total MP2 energy: -109.2100538317 Total CC2 energy: -109.2128830711 +--------------------------------------------+ ! 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. 85 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6157655271 16.7558323401 2 0.6789800302 18.4759864723 3 0.7148798272 19.4528696423 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.597117544082238 @@ 1 2 -108.533903040957512 @@ 1 3 -108.498003243930810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3113 % Double Excitation Contribution : 4.6887 % ||T1||/||T2|| : 4.5086 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 | | 0.954807 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.053564 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.075425 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.054420 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.075425 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.054420 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.045705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.195255 Printed all double excitations greater than 0.043307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0612 % Double Excitation Contribution : 3.9388 % ||T1||/||T2|| : 4.9385 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 | | -0.446930 | | 2 2 | 1 1 | 55 | | 0.201130 | | 3 3 | 1 1 | 70 | | 0.201130 | | 5 5 | 1 1 | 85 | | 0.807039 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.056038 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.041565 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.056450 | | 6 5 2 1 | 2 1 1 2 | 58 29 | 16137 | -0.042141 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.056450 | | 7 5 3 1 | 2 1 1 2 | 74 29 | 17185 | -0.042141 | | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | -0.045419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196022 Printed all double excitations greater than 0.039693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3233 % Double Excitation Contribution : 5.6767 % ||T1||/||T2|| : 4.0762 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 | | 0.818217 | | 5 5 | 1 1 | 85 | | 0.494939 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.057472 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.063786 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.063786 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.073002 | | 1 6 5 2 | 2 2 1 1 | 90 58 | 18518 | -0.049811 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.073002 | | 1 7 5 3 | 2 2 1 1 | 90 74 | 18534 | -0.049811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194240 Printed all double excitations greater than 0.047652 -------------------------- 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. 85 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5669065884 15.4263129876 2 0.6511089157 17.7175748667 3 0.7084989919 19.2792382808 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.645976482763800 @@ 1 2 -108.561774155477963 @@ 1 3 -108.504384079248780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8438 % Double Excitation Contribution (+/-): 0.3874 % / 0.7688 % ||T1||/||T2|| : 9.2459 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 | | 0.941466 | | 5 5 | 1 1 | 85 | | -0.250162 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.022031 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.022031 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.031589 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.023679 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.031589 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.023679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021506 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6519 % Double Excitation Contribution (+/-): 0.3845 % / 0.9636 % ||T1||/||T2|| : 8.5545 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 | | -0.585292 | | 5 5 | 1 1 | 85 | | 0.765378 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.024751 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.027333 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.027333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198647 Printed all double excitations greater than 0.023221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8485 % Double Excitation Contribution (+/-): 0.6968 % / 1.4547 % ||T1||/||T2|| : 6.7438 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 | | 0.781482 | | 5 5 | 1 1 | 85 | | 0.528707 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.034776 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.034776 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.034559 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.034559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.197837 Printed all double excitations greater than 0.029336 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5712818406 15.5453696567 2 0.6361462934 17.3104212040 3 0.7155131779 19.4701039905 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.641601230544055 @@ 2 2 -108.576736777722346 @@ 2 3 -108.497369893266040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2121 % Double Excitation Contribution : 4.7879 % ||T1||/||T2|| : 4.4594 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 | | 0.944232 | | 6 5 | 2 1 | 67 | | -0.207202 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.076915 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.054746 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045628 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.098167 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.058984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5492 % Double Excitation Contribution : 4.4508 % ||T1||/||T2|| : 4.6333 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 | | 0.968720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.069595 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.071246 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.051841 | | 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.044953 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.070535 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.051916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8379 % Double Excitation Contribution : 3.1621 % ||T1||/||T2|| : 5.5339 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 | | 0.967549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.065695 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050448 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.035860 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.040559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035565 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4769464770 12.9783738323 2 0.6248787266 17.0038151138 3 0.7056819918 19.2025838088 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.735936594179279 @@ 2 2 -108.588004344556836 @@ 2 3 -108.507201079348505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9442 % Double Excitation Contribution (+/-): 0.2716 % / 0.7843 % ||T1||/||T2|| : 9.6804 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 | | 0.935270 | | 6 5 | 2 1 | 67 | | -0.322453 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.024055 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.033987 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.024723 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021726 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.024002 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.022086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6031 % Double Excitation Contribution (+/-): 0.4177 % / 0.9792 % ||T1||/||T2|| : 8.4016 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 | | 0.963564 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.027131 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.024047 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.034851 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025421 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035037 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9445 % Double Excitation Contribution (+/-): 0.3079 % / 0.7476 % ||T1||/||T2|| : 9.6820 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 | | 0.951767 | | 2 1 | 1 2 | 16 | | -0.199321 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.024039 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020547 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5712818406 15.5453696567 2 0.6361462934 17.3104212040 3 0.7155131779 19.4701039905 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.641601230544069 @@ 3 2 -108.576736777722516 @@ 3 3 -108.497369893266054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2121 % Double Excitation Contribution : 4.7879 % ||T1||/||T2|| : 4.4594 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 | | 0.944232 | | 7 5 | 2 1 | 67 | | -0.207202 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.098167 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.058984 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | -0.045628 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.076915 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.054746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043763 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5492 % Double Excitation Contribution : 4.4508 % ||T1||/||T2|| : 4.6333 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 | | 0.968720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.069595 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.070535 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.051916 | | 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.044953 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.071246 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.051841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195499 Printed all double excitations greater than 0.042194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8379 % Double Excitation Contribution : 3.1621 % ||T1||/||T2|| : 5.5339 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 | | 0.967549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050448 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.065695 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.035860 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.040559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196812 Printed all double excitations greater than 0.035565 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4769464770 12.9783738323 2 0.6248787266 17.0038151138 3 0.7056819918 19.2025838088 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.735936594179293 @@ 3 2 -108.588004344556992 @@ 3 3 -108.507201079348505 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9442 % Double Excitation Contribution (+/-): 0.2716 % / 0.7843 % ||T1||/||T2|| : 9.6804 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 | | 0.935270 | | 7 5 | 2 1 | 67 | | -0.322453 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.024002 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.022086 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.021726 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.033987 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.024723 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.024055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198941 Printed all double excitations greater than 0.020551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6031 % Double Excitation Contribution (+/-): 0.4177 % / 0.9792 % ||T1||/||T2|| : 8.4016 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 | | 0.963564 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.027131 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.024047 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035037 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.025136 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.034851 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.025421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9445 % Double Excitation Contribution (+/-): 0.3079 % / 0.7476 % ||T1||/||T2|| : 9.6820 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 | | 0.951767 | | 3 1 | 1 2 | 16 | | -0.199321 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024487 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.024039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.198942 Printed all double excitations greater than 0.020547 ******************************************************************************* -------------------------- 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 0.7540109240 20.5176809505 2 0.7585979185 20.6424994219 3 0.9880958773 26.8874565522 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.458872147180699 @@ 4 2 -108.454285152617885 @@ 4 3 -108.224787193893334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0040 % Double Excitation Contribution : 2.9960 % ||T1||/||T2|| : 5.6901 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 | | 0.692985 | | 3 2 | 1 1 | 17 | | 0.692985 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043268 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040950 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040950 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196981 Printed all double excitations greater than 0.034618 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1091 % Double Excitation Contribution : 2.8909 % ||T1||/||T2|| : 5.7958 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 | | 0.693536 | | 3 2 | 1 1 | 17 | | -0.693536 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.038331 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.038331 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.038331 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.038331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.034005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7820 % Double Excitation Contribution : 4.2180 % ||T1||/||T2|| : 4.7653 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 | | 0.976676 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.049502 | | 8 1 1 5 | 1 13 2 1 | 9 101 | 25107 | -0.042288 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.067265 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | -0.049463 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.067265 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | -0.049463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195737 Printed all double excitations greater than 0.041075 ******************************************************************************* -------------------------- 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 0.7460091828 20.2999424960 2 0.7594515517 20.6657279609 3 0.9766566282 26.5761787523 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.466873888391859 @@ 4 2 -108.453431519490394 @@ 4 3 -108.236226442900445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1001 % Double Excitation Contribution (+/-): 0.2440 % / 0.6560 % ||T1||/||T2|| : 10.4937 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 | | 0.699005 | | 3 2 | 1 1 | 17 | | 0.699005 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006101 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004651 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004622 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006539 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005581 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004725 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004843 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008275 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.006078 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008904 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.005354 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004622 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006539 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004725 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005581 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006101 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004651 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004090 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006748 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008261 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006748 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004090 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.007044 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.008882 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004843 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.008275 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008904 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.006078 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.005354 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.007044 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.008882 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | 0.005281 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.007025 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004887 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017716 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.006454 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009595 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016549 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | 0.004762 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.004561 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.011192 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010056 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.003994 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011011 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.015927 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008848 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009524 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008518 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009681 | | 2 1 3 1 | 12 7 1 2 | 43 34 | (-) 8386 | 0.003846 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.010460 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.013550 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005047 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.006097 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006545 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.009379 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004521 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004921 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | 0.005281 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.007025 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004887 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016549 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.004561 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010056 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | -0.004762 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011011 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.015927 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008848 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009524 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017716 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.006454 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009595 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008518 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009681 | | 8 2 5 2 | 3 11 1 1 | 49 65 | (-) 10066 | 0.003846 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.010460 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.013550 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005047 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006097 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006545 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.009379 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004521 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004921 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011192 | | 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.003994 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008407 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.005115 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008407 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.005115 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006137 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.007726 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.004911 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.006267 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004113 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.006267 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004113 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006137 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.007726 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.004911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.003795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0184 % Double Excitation Contribution (+/-): 0.2549 % / 0.7267 % ||T1||/||T2|| : 10.0436 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 | | 0.700386 | | 3 2 | 1 1 | 17 | | -0.700386 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.020548 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199016 Printed all double excitations greater than 0.019815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7266 % Double Excitation Contribution (+/-): 0.3519 % / 0.9216 % ||T1||/||T2|| : 8.8050 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 | | 0.988499 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.023712 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.023712 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.033332 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.024690 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.033332 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.024690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022569 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5698181541 15.5055407198 2 0.6079973587 16.5444497268 3 0.6466841894 17.5971719405 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.643064917091138 @@ 5 2 -108.604885712423169 @@ 5 3 -108.566198881735602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7749 % Double Excitation Contribution : 2.2251 % ||T1||/||T2|| : 6.6288 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 | | -0.665680 | | 6 2 | 2 1 | 58 | | 0.209871 | | 7 3 | 1 1 | 73 | | 0.665680 | | 7 3 | 2 1 | 74 | | -0.209871 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.031282 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.031282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7852 % Double Excitation Contribution : 4.2148 % ||T1||/||T2|| : 4.7671 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 | | -0.288990 | | 5 1 | 1 2 | 29 | | 0.883308 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060849 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.062273 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.056197 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.047600 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.056197 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.047600 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.049900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.195740 Printed all double excitations greater than 0.041060 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7607 % Double Excitation Contribution : 5.2393 % ||T1||/||T2|| : 4.2528 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 | | -0.803738 | | 5 1 | 1 2 | 29 | | -0.346839 | | 6 2 | 1 1 | 57 | | -0.272699 | | 7 3 | 1 1 | 73 | | -0.272699 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.047923 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.056053 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.067685 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.067685 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.056053 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.047923 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.084765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194690 Printed all double excitations greater than 0.045779 ******************************************************************************* -------------------------- 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. 29 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4819559757 13.1146892263 2 0.5210877397 14.1795186923 3 0.5871244016 15.9764676712 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.730927095472509 @@ 5 2 -108.691795331434577 @@ 5 3 -108.625758669535116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5026 % Double Excitation Contribution (+/-): 0.1524 % / 0.3450 % ||T1||/||T2|| : 14.1432 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 | | 0.638620 | | 6 2 | 2 1 | 58 | | -0.275431 | | 7 3 | 1 1 | 73 | | 0.638620 | | 7 3 | 2 1 | 74 | | -0.275431 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003160 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003160 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010309 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007446 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008383 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006656 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004083 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.002864 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.002963 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004782 | | 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.002821 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003234 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003784 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006467 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.005260 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003150 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004999 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003691 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003405 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003675 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003001 | | 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | 0.002821 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003234 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003784 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.005260 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003150 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004999 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003691 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003405 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003675 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006467 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004195 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008383 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007440 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006656 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.004377 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003047 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.002963 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004648 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | 0.003032 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003244 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003002 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003002 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005056 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010309 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007446 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003001 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004083 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.002864 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004782 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003506 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003204 | | 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.002839 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003506 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003204 | | 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.002839 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003025 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003155 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003194 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003033 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005703 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005703 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006660 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005092 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.006660 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005092 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003033 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004045 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004162 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004362 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004466 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.004693 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.002870 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006510 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.003068 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003116 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003067 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003303 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004405 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.006510 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.003068 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004405 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005848 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003390 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.002959 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003025 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003155 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003194 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.006660 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005092 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003033 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005703 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003033 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.006660 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005092 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004045 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.004162 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005703 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.006510 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.003068 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004405 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005848 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003390 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004466 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.004693 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.002870 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006510 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003068 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003116 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003067 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003303 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004405 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.004362 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.002959 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003234 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003234 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004195 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007440 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005056 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.004377 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003047 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004648 | | 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | -0.003032 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003244 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003002 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199502 Printed all double excitations greater than 0.002821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4744 % Double Excitation Contribution (+/-): 0.1335 % / 0.3921 % ||T1||/||T2|| : 13.7567 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 | | 0.654703 | | 6 2 | 2 1 | 58 | | -0.251989 | | 7 3 | 1 1 | 73 | | -0.654703 | | 7 3 | 2 1 | 74 | | 0.251989 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010869 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007814 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005750 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009185 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.005969 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004579 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004831 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003221 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005287 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003530 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005352 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003514 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003596 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.003785 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003411 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003158 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003672 | | 6 2 2 2 | 8 1 1 1 | 64 55 | (+) 6274 | 0.003010 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003346 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003915 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003411 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004876 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.003935 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | 0.003573 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003895 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005402 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.003822 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003853 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004089 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003328 | | 5 3 1 3 | 16 2 1 1 | 16 71 | (+) 8066 | -0.003010 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003346 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003915 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.003935 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003573 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003895 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005402 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003822 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003853 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004089 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003411 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004876 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007704 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.005750 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009185 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007030 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005287 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003724 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003530 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005352 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003514 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.003785 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003411 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003158 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003672 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.005969 | | 7 3 3 3 | 2 2 1 1 | 74 71 | (+) 8124 | 0.002907 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010869 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007814 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003328 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004579 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004831 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003221 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003596 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003136 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003270 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003253 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005383 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006703 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005242 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004225 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003995 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004227 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.004356 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003918 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.003405 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.002909 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004937 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005219 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.003167 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006185 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003019 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003234 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003535 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004309 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.002904 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003136 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003270 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003253 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004225 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003995 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005383 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006703 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005242 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004227 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004356 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.002909 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003019 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004937 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005219 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.003167 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006185 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003234 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003535 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004309 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003918 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003405 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.002904 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003598 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003297 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003137 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003386 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003625 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003103 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003473 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003598 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003297 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003137 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003386 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007704 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007030 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003625 | | 8 2 1 3 | 6 1 2 1 | 14 32 | (+) 28076 | 0.002907 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003724 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003103 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.002900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9314 % Double Excitation Contribution (+/-): 0.3178 % / 0.7508 % ||T1||/||T2|| : 9.6218 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 | | -0.395555 | | 5 1 | 1 2 | 29 | | 0.878453 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.020859 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.028739 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.028739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198929 Printed all double excitations greater than 0.020675 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4703983210 12.8001894450 2 0.6964910410 18.9524853151 3 0.7504943831 20.4219910064 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.742484750124717 @@ 6 2 -108.516392030155259 @@ 6 3 -108.462388688029534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9458 % Double Excitation Contribution : 4.0542 % ||T1||/||T2|| : 4.8648 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 | | 0.937647 | | 6 1 | 2 2 | 18 | | -0.264256 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.085013 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.065912 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.053000 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.048415 | | 6 4 2 3 | 8 6 1 1 | 64 63 | 7194 | -0.042100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3299 % Double Excitation Contribution : 4.6701 % ||T1||/||T2|| : 4.5181 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 | | 0.966239 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.054500 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.076235 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.054799 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.076853 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059569 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.056457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195274 Printed all double excitations greater than 0.043221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5030 % Double Excitation Contribution : 3.4970 % ||T1||/||T2|| : 5.2532 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 | | 0.973384 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054851 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.057378 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.038043 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.046344 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.044871 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.062062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037400 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4184009242 11.3852683012 2 0.6897849298 18.7700027483 3 0.7449267787 20.2704887840 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.794482146979718 @@ 6 2 -108.523098141298760 @@ 6 3 -108.467956292423978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0166 % Double Excitation Contribution (+/-): 0.2749 % / 0.7085 % ||T1||/||T2|| : 10.0343 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 | | 0.937844 | | 6 1 | 2 2 | 18 | | -0.320206 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.021708 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.031404 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | -0.020618 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.023162 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.021627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5883 % Double Excitation Contribution (+/-): 0.3827 % / 1.0291 % ||T1||/||T2|| : 8.3568 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 | | 0.958947 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.026112 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.029155 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.037057 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.026599 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.026193 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.037019 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.027598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.3704 % / 0.8564 % ||T1||/||T2|| : 8.9731 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 | | 0.963154 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.026941 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.022826 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.031216 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | 0.025147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022152 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4703983210 12.8001894450 2 0.6964910410 18.9524853151 3 0.7504943831 20.4219910064 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.742484750124717 @@ 7 2 -108.516392030155444 @@ 7 3 -108.462388688029577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9458 % Double Excitation Contribution : 4.0542 % ||T1||/||T2|| : 4.8648 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 | | 0.937647 | | 7 1 | 2 2 | 18 | | -0.264256 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.065912 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.085013 | | 6 1 2 3 | 8 25 1 1 | 64 63 | 7194 | -0.042100 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.048415 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.053000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3299 % Double Excitation Contribution : 4.6701 % ||T1||/||T2|| : 4.5181 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 | | 0.966239 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.054799 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059569 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.076853 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.054500 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.076235 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.056457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195274 Printed all double excitations greater than 0.043221 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5030 % Double Excitation Contribution : 3.4970 % ||T1||/||T2|| : 5.2532 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 | | 0.973384 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.046344 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.044871 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.038043 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054851 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.062062 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.057378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037400 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 69 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4184009242 11.3852683012 2 0.6897849298 18.7700027483 3 0.7449267787 20.2704887840 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.794482146979732 @@ 7 2 -108.523098141298945 @@ 7 3 -108.467956292423978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0166 % Double Excitation Contribution (+/-): 0.2749 % / 0.7085 % ||T1||/||T2|| : 10.0343 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 | | 0.937844 | | 7 1 | 2 2 | 18 | | -0.320206 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.021627 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.031404 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.021708 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.023162 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | -0.020618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.199014 Printed all double excitations greater than 0.019833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5883 % Double Excitation Contribution (+/-): 0.3827 % / 1.0291 % ||T1||/||T2|| : 8.3568 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 | | 0.958947 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.026599 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.026193 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.037019 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.026112 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.029155 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.037057 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.027598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7732 % Double Excitation Contribution (+/-): 0.3704 % / 0.8564 % ||T1||/||T2|| : 8.9731 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 | | 0.963154 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.022826 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | -0.025147 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.026941 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.031216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022152 ******************************************************************************* -------------------------- 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 0.5557547277 15.1228554213 2 0.5698182853 15.5055442914 3 0.9519244522 25.9031820077 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.657128343467690 @@ 8 2 -108.643064785837225 @@ 8 3 -108.260958618941501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0840 % Double Excitation Contribution : 1.9160 % ||T1||/||T2|| : 7.1550 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 | | 0.660402 | | 6 3 | 2 1 | 34 | | -0.228160 | | 7 2 | 1 1 | 17 | | -0.660399 | | 7 2 | 2 1 | 18 | | 0.228160 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006719 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006337 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006979 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.009518 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006731 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007349 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.005710 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008412 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.006745 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006695 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.013800 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.006901 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007349 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.007826 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.007129 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.006111 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006503 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.006868 | | 1 3 5 2 | 21 11 1 1 | 109 27 | 3099 | -0.005547 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.009518 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006731 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007348 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.005710 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.007128 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008412 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.006745 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006695 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.006111 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006503 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.006868 | | 6 2 2 3 | 12 4 1 1 | 68 35 | 3978 | 0.005547 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006719 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006337 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006979 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.013800 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.006901 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007348 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.007826 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006452 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006708 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.005565 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.006737 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014290 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.010780 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.005745 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.005662 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012206 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.005662 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014290 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010780 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.005745 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.005584 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008841 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.009224 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012206 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.005757 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.005757 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006086 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006086 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.013709 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.006370 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.013709 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.006370 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.008961 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.008961 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006077 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006452 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006708 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.005565 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.006737 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.005745 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.012206 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.005662 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012206 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.005662 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014290 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010780 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.005584 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014290 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.010780 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008840 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.009224 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.005745 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.013709 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.006370 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.005757 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006086 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.005757 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.013709 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.006370 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006086 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.008961 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.008961 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006077 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006719 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006337 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.008367 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007349 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007935 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.015139 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007944 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.008537 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.008281 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.005623 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008130 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.011556 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.006979 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.007881 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008852 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.007349 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.005819 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.010044 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010252 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.007129 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.010417 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.005740 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007844 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006718 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.019891 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.012226 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.006291 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006719 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006337 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.008538 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.007349 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.005819 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.019891 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.012226 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.008367 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.006292 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008128 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.011556 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.006979 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.007881 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008853 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007348 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007935 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.010044 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010253 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.007129 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.010418 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.005740 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007845 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006718 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.015139 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007944 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.008282 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.005623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198075 Printed all double excitations greater than 0.005537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7749 % Double Excitation Contribution : 2.2251 % ||T1||/||T2|| : 6.6288 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 | | 0.665674 | | 6 3 | 2 1 | 34 | | -0.209867 | | 7 2 | 1 1 | 17 | | 0.665686 | | 7 2 | 2 1 | 18 | | -0.209872 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.031282 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.031281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5255 % Double Excitation Contribution : 3.4745 % ||T1||/||T2|| : 5.2708 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 | | -0.220776 | | 6 3 | 2 1 | 34 | | -0.653264 | | 7 2 | 1 1 | 17 | | 0.220845 | | 7 2 | 2 1 | 18 | | 0.653494 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.020619 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010303 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.023126 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.013513 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.020613 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010307 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.013510 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.023133 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.012507 | | 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | -0.010814 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.012098 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.020576 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.012507 | | 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | -0.010814 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.019566 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010753 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | -0.017535 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | 0.017597 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.011073 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012510 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.020579 | | 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.010818 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.019562 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010752 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.012510 | | 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | 0.010818 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.017540 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.012102 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | -0.011070 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.017594 | | 8 1 1 1 | 4 6 1 2 | 4 33 | 21452 | -0.007494 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015982 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.032374 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.007918 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.016162 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.011615 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.024690 | | 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | 0.008969 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.011959 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.032106 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019698 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | 0.017833 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.028028 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.011315 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.017317 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019345 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.016735 | | 7 1 2 1 | 15 8 1 2 | 31 35 | 21591 | 0.008115 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.012935 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.019245 | | 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.014317 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | -0.007469 | | 6 1 3 1 | 2 9 1 2 | 34 36 | 21650 | -0.007480 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.034889 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.008779 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.027898 | | 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | 0.011856 | | 8 2 1 2 | 4 11 1 1 | 4 65 | 23244 | 0.007491 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.016156 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.034875 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.008777 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.015977 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.011957 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.027886 | | 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011852 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.011612 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.032093 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.019691 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.017826 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.028019 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.011312 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.017310 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.019339 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.016728 | | 7 2 2 2 | 15 13 1 1 | 31 67 | 23383 | -0.008112 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.012932 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.019239 | | 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | -0.014312 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | 0.007467 | | 6 2 3 2 | 2 14 1 1 | 34 68 | 23442 | 0.007478 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.032361 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.007916 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.024681 | | 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196495 Printed all double excitations greater than 0.007456 ******************************************************************************* -------------------------- 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 0.5210882877 14.1795336037 2 0.5556232625 15.1192780717 3 0.9392465304 25.5581982070 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.691794783452266 @@ 8 2 -108.657259808649769 @@ 8 3 -108.273636540729370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4744 % Double Excitation Contribution (+/-): 0.1335 % / 0.3921 % ||T1||/||T2|| : 13.7570 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 | | 0.654700 | | 6 3 | 2 1 | 34 | | -0.251984 | | 7 2 | 1 1 | 17 | | 0.654709 | | 7 2 | 2 1 | 18 | | -0.251987 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003346 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004361 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003447 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003674 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003580 | | 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | 0.003139 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005366 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.003894 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003220 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003184 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.002943 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004360 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | -0.003447 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003724 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003674 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003580 | | 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | 0.003139 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003183 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.002943 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003346 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007702 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005367 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007031 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.003894 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003220 | | 1 2 5 3 | 27 3 1 1 | 115 34 | (+) 3910 | 0.002908 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003136 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003269 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003253 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006704 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005242 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004226 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003995 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004227 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.004356 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005383 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003917 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.003405 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.002909 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003019 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004937 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005219 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.003167 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003103 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003234 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003536 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006184 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004309 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.002904 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003136 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003270 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003254 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005383 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004226 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003996 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006704 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005243 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004227 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.004357 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006184 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.002909 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003019 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004937 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005219 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.003167 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003103 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003233 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003536 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004309 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003917 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.003405 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.002904 | | 8 1 1 1 | 2 6 1 2 | 2 33 | (+) 21450 | 0.003010 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003599 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003297 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003916 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003137 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004327 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003276 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006977 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.003780 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.003962 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.003780 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.003934 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.003571 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003894 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005400 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003386 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.003822 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003854 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004090 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003626 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004577 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004831 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003473 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003411 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.004876 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003597 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003221 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009635 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004862 | | 8 2 1 2 | 2 11 1 1 | 2 65 | (+) 23242 | 0.003010 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003598 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003297 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003916 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003137 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.007031 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.003962 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003626 | | 8 2 1 2 | 4 12 1 1 | 4 66 | (+) 23300 | -0.002907 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009637 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004862 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004327 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.003934 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.003571 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003894 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005401 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003386 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.003822 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003854 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004090 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003276 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004577 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004831 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003473 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003412 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.004877 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003597 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003222 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007703 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006978 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.003779 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.003781 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.002900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3048 % Double Excitation Contribution (+/-): 0.1667 % / 0.5285 % ||T1||/||T2|| : 11.9518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.664408 | | 6 3 | 2 1 | 34 | | 0.229776 | | 7 2 | 1 1 | 17 | | 0.664415 | | 7 2 | 2 1 | 18 | | -0.229779 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | 0.003808 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | 0.003380 | | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | 0.003510 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.005889 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003340 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.003928 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | 0.003782 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004080 | | 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.003389 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.005840 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.003817 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | 0.003476 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | 0.003586 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003721 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005889 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | 0.003341 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | -0.003586 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.003929 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.004490 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003782 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004080 | | 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | 0.003389 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | 0.003721 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003808 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | -0.003380 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | -0.003510 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007876 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005840 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007767 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.003817 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003475 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | -0.003374 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | 0.003389 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | 0.004462 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.004176 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006782 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.004462 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | 0.004176 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.015355 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006874 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | -0.008894 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.010728 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.004180 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006534 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.004180 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.005037 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.004119 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.003385 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | -0.005309 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005104 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005337 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003370 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003591 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | 0.003805 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | -0.005309 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003374 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003389 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.006783 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004463 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004176 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.015355 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.006873 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.004463 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.004176 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.010728 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006534 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.005037 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | -0.003805 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | 0.005309 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | 0.005104 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.005337 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003370 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | 0.003591 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | 0.005309 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004119 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.003385 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003808 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003380 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004156 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004634 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003392 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.007299 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005048 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.003863 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005015 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004322 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.004084 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004115 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005810 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003510 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.003964 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.004120 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004449 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003527 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005048 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005154 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003586 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003760 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005240 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003945 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003378 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010313 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005097 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.003808 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.003380 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.004156 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007766 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.003863 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.003527 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.010313 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005097 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.004634 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.004322 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.004083 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.004115 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.005810 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | 0.003510 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003964 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.004120 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.004449 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | -0.003392 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.005048 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.005154 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | -0.003586 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003761 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005241 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003946 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | -0.003378 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.007876 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.007299 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.005048 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005016 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | -0.004490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9961 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.003335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8305 % Double Excitation Contribution (+/-): 0.3255 % / 0.8440 % ||T1||/||T2|| : 9.1929 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 | | 0.249918 | | 6 3 | 2 1 | 34 | | 0.650153 | | 7 2 | 1 1 | 17 | | 0.249934 | | 7 2 | 2 1 | 18 | | 0.650197 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008263 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007377 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.010452 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006631 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008261 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.016868 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007376 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | -0.008531 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006631 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005269 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.010453 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005363 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | 0.004326 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.005923 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.005288 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.005445 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.010494 | | 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005437 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009796 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005666 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005591 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005665 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.008837 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.005397 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.006519 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | -0.010053 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004571 | | 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | -0.005029 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005571 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005136 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006467 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004512 | | 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005438 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.010492 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009798 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005590 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.005924 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.005287 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.008839 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.005445 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | -0.005717 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005541 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005570 | | 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | -0.005029 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005137 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006466 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004511 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.005396 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.006520 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | -0.010053 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004572 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.004494 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007653 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.016625 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.008352 | | 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | -0.005123 | | 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | -0.006615 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.012496 | | 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | -0.004489 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.006088 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.010225 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.016232 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007042 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010181 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.007552 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.009188 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.014255 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005784 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.008912 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010573 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009900 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | -0.006831 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.008419 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.006840 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.006595 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.009810 | | 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007294 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.015824 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004552 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.014791 | | 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | -0.005902 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.004492 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005363 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.008351 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.015818 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.004553 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007653 | | 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | -0.005122 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | 0.008529 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.006086 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.014792 | | 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | -0.005901 | | 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | -0.006613 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.010225 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.016232 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007039 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010178 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.007552 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.009188 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.014253 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005783 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.008913 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010572 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.009899 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | -0.006831 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.008419 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.006838 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.006593 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.009809 | | 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007293 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005266 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.016620 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.016868 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.012495 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | -0.004488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.004326 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 : -109.2128830711442333 Iter. 1: Coupled cluster CCSD energy : -109.2090471417524213 Iter. 2: Coupled cluster CCSD energy : -109.2149144290064555 Iter. 3: Coupled cluster CCSD energy : -109.2152973715568578 Iter. 4: Coupled cluster CCSD energy : -109.2154124985484742 Iter. 5: Coupled cluster CCSD energy : -109.2154275610594709 Iter. 6: Coupled cluster CCSD energy : -109.2154314712838783 Iter. 7: Coupled cluster CCSD energy : -109.2154320595852681 Iter. 8: Coupled cluster CCSD energy : -109.2154321116434801 Iter. 9: Coupled cluster CCSD energy : -109.2154320990525207 Iter. 10: Coupled cluster CCSD energy : -109.2154321009212765 CCSD energy converged to within 0.10D-07 is -109.215432100921 Final 2-norm of the CC vector function: 2.59071387D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507350108 Total RSTAR energy: -109.2128830711 Total CCSD energy: -109.2154321009 +--------------------------------------------+ ! 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 0.6193134339 16.8523757958 2 0.6770518358 18.4235176342 3 0.7244896125 19.7143652006 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.596118667035867 @@ 1 2 -108.538380265115151 @@ 1 3 -108.490942488468818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6406 % Double Excitation Contribution : 5.3594 % ||T1||/||T2|| : 4.2022 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 | | 0.951350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.058096 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.074006 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.056047 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.074006 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.056047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7850 % Double Excitation Contribution : 5.2150 % ||T1||/||T2|| : 4.2633 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 | | -0.498222 | | 2 2 | 1 1 | 55 | | 0.216044 | | 3 3 | 1 1 | 70 | | 0.216044 | | 5 5 | 1 1 | 85 | | 0.765569 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.060413 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.055063 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.055063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.194715 Printed all double excitations greater than 0.045673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7678 % Double Excitation Contribution : 6.2322 % ||T1||/||T2|| : 3.8789 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 | | 0.775935 | | 5 5 | 1 1 | 85 | | 0.548640 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.059427 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.064737 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.064737 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.068470 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.068470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.193668 Printed all double excitations greater than 0.049929 -------------------------- 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 0.5670148516 15.4292589809 2 0.6517562781 17.7351904949 3 0.7184706213 19.5505801185 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.648417249276136 @@ 1 2 -108.563675822810765 @@ 1 3 -108.496961479666453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7534 % Double Excitation Contribution (+/-): 0.3261 % / 0.9205 % ||T1||/||T2|| : 8.9005 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 | | 0.930043 | | 5 5 | 1 1 | 85 | | -0.284595 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.032352 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.024966 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.032352 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.024966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5018 % Double Excitation Contribution (+/-): 0.2688 % / 1.2293 % ||T1||/||T2|| : 8.1085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.219646 | | 1 1 | 2 2 | 29 | | -0.629554 | | 5 5 | 1 1 | 85 | | 0.721710 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.027069 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.026220 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.026220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024480 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1406 % Double Excitation Contribution (+/-): 0.4292 % / 1.4302 % ||T1||/||T2|| : 7.2650 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 | | 0.221636 | | 1 1 | 2 2 | 29 | | 0.678210 | | 2 2 | 1 1 | 55 | | -0.313917 | | 3 3 | 1 1 | 70 | | -0.313917 | | 5 5 | 1 1 | 85 | | 0.507842 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.033151 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.033151 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.028440 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.028440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198132 Printed all double excitations greater than 0.027272 ******************************************************************************* -------------------------- 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 0.5647102928 15.3665487453 2 0.6379619382 17.3598274119 3 0.7102121401 19.3258554140 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.650721808100641 @@ 2 2 -108.577470162715187 @@ 2 3 -108.505219960853893 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5396 % Double Excitation Contribution : 7.4604 % ||T1||/||T2|| : 3.5219 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 | | 0.927988 | | 6 5 | 2 1 | 67 | | -0.214047 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087212 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.059076 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.058054 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.140018 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.075136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8106 % Double Excitation Contribution : 5.1894 % ||T1||/||T2|| : 4.2743 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 | | 0.964159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076674 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.072113 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.054283 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.070744 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.054379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194741 Printed all double excitations greater than 0.045560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0739 % Double Excitation Contribution : 3.9261 % ||T1||/||T2|| : 4.9468 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 | | 0.964022 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.061603 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045334 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.046489 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043243 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.041925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039629 ******************************************************************************* -------------------------- 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 0.4734727902 12.8838500071 2 0.6256676140 17.0252818316 3 0.6994307752 19.0324795511 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.741959310722393 @@ 2 2 -108.589764486945043 @@ 2 3 -108.516001325764023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6584 % Double Excitation Contribution (+/-): 0.2146 % / 1.1270 % ||T1||/||T2|| : 8.5754 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 | | 0.931828 | | 6 5 | 2 1 | 67 | | -0.327338 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.043221 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.029514 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025942 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.024336 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.023612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4962 % Double Excitation Contribution (+/-): 0.3149 % / 1.1889 % ||T1||/||T2|| : 8.0932 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 | | 0.961574 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026584 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.035490 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026750 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.036196 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7528 % Double Excitation Contribution (+/-): 0.2726 % / 0.9746 % ||T1||/||T2|| : 8.8984 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 | | 0.951067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.022603 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.024153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022335 ******************************************************************************* -------------------------- 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 0.5647102928 15.3665487453 2 0.6379619382 17.3598274118 3 0.7102121401 19.3258554140 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.650721808100627 @@ 3 2 -108.577470162715755 @@ 3 3 -108.505219960853907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5396 % Double Excitation Contribution : 7.4604 % ||T1||/||T2|| : 3.5219 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 | | 0.927988 | | 7 5 | 2 1 | 67 | | -0.214047 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.140018 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.075136 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.058054 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087212 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.059076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.192395 Printed all double excitations greater than 0.054627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8106 % Double Excitation Contribution : 5.1894 % ||T1||/||T2|| : 4.2743 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 | | 0.964159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.076674 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.070744 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.054379 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.072113 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.054283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194741 Printed all double excitations greater than 0.045560 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0739 % Double Excitation Contribution : 3.9261 % ||T1||/||T2|| : 4.9468 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 | | 0.964022 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045334 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.061603 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.046489 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.043243 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.041925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.196035 Printed all double excitations greater than 0.039629 ******************************************************************************* -------------------------- 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 0.4734727902 12.8838500071 2 0.6256676140 17.0252818316 3 0.6994307752 19.0324795511 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.741959310722379 @@ 3 2 -108.589764486945541 @@ 3 3 -108.516001325764051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6584 % Double Excitation Contribution (+/-): 0.2146 % / 1.1270 % ||T1||/||T2|| : 8.5754 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 | | 0.931828 | | 7 5 | 2 1 | 67 | | -0.327338 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.024336 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.023612 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.025942 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.043221 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.029514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4962 % Double Excitation Contribution (+/-): 0.3149 % / 1.1889 % ||T1||/||T2|| : 8.0932 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 | | 0.961574 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.026584 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.036196 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.026569 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.035490 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.026750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.198491 Printed all double excitations greater than 0.024526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7528 % Double Excitation Contribution (+/-): 0.2726 % / 0.9746 % ||T1||/||T2|| : 8.8984 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 | | 0.951067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.022603 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.024153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9516 Printed all single excitations greater than 0.198749 Printed all double excitations greater than 0.022335 ******************************************************************************* -------------------------- 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 0.7470651580 20.3286770443 2 0.7514118000 20.4469551896 3 0.9684902343 26.3539598694 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.468366942917783 @@ 4 2 -108.464020300925583 @@ 4 3 -108.246941866613085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.3287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1301 % Double Excitation Contribution : 3.8699 % ||T1||/||T2|| : 4.9840 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 | | 0.689579 | | 3 2 | 1 1 | 17 | | 0.689579 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040980 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2158 % Double Excitation Contribution : 3.7842 % ||T1||/||T2|| : 5.0424 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 | | 0.690049 | | 3 2 | 1 1 | 17 | | -0.690049 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | -0.008396 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.009785 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.009785 | | 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | 0.008396 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.013329 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012152 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.011357 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.011414 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.013329 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012152 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.011414 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.020396 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.016160 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.029846 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.019301 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.013329 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.011414 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012152 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.011357 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.013329 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.011414 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012152 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.013552 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.013552 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.013552 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.013552 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.023963 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.010539 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.020396 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.029846 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.016160 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.019301 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.023963 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.010539 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | 0.008064 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.008728 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.035885 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013756 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.017217 | | 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | 0.008564 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.035885 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.009652 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.019248 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.009232 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.034665 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.018704 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.009232 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.021252 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.029873 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.012343 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.021647 | | 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | -0.007985 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.011324 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.009232 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | -0.008064 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.008728 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.035885 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.009652 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.019248 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.034665 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.018704 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.009232 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.035885 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013756 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.017217 | | 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | -0.008564 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.021252 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.029873 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.012343 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.021647 | | 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | -0.007985 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.011324 | | 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | 0.007985 | | 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | -0.007985 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.009468 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.008119 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.010729 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009378 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.030092 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.020120 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.009468 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.008119 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008435 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | 0.008288 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.010729 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009378 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.030092 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.020120 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008435 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | -0.008288 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010603 | | 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | -0.008505 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010603 | | 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | 0.008505 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.018481 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.013330 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.008393 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.007985 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.016636 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.013330 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.007814 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | 0.007985 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.016636 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.013330 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.007814 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.018481 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.013330 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.008393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.196179 Printed all double excitations greater than 0.007781 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.9043 % Double Excitation Contribution : 29.0957 % ||T1||/||T2|| : 1.5611 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 | | 0.840558 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.225591 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.377955 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.140101 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.140101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.168409 Printed all double excitations greater than 0.107881 ******************************************************************************* -------------------------- 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 0.7390833746 20.1114816706 2 0.7521935473 20.4682276146 3 0.9730484663 26.4779956718 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.476348726277493 @@ 4 2 -108.463238553665533 @@ 4 3 -108.242383634605304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8916 % Double Excitation Contribution (+/-): 0.2330 % / 0.8754 % ||T1||/||T2|| : 9.4457 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 | | 0.698081 | | 3 2 | 1 1 | 17 | | 0.698081 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004653 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004653 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005706 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005335 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006732 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006084 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005664 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004638 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.009755 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.007903 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.013862 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.009162 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006732 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005664 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006084 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005706 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005335 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.006988 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007356 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.006988 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008480 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.012236 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005004 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004426 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004638 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.009755 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.013862 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007903 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009162 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.008480 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.012236 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.004426 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.005004 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004265 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006296 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | 0.004465 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016635 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007228 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.008753 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004551 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015592 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.004768 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.009322 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.009526 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011804 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.018044 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.008383 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.009414 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004719 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008680 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010848 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.010939 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.015303 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.004962 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.006449 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006800 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010956 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | -0.004412 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005725 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004265 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006296 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004465 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015592 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.004768 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009526 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011804 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018044 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008383 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009414 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004719 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016635 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007228 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008753 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004551 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008680 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010848 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.010939 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.015303 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004962 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006449 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006800 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010956 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004412 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005725 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.009322 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005268 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005367 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004640 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014763 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009855 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005268 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005367 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004640 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.014763 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.009855 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005151 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005151 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.005920 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.010169 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.006866 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.004604 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004576 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004407 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.006779 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004478 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.004576 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.006779 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004478 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004407 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.005920 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.010169 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.006866 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.004604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198889 Printed all double excitations greater than 0.004211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7939 % Double Excitation Contribution (+/-): 0.2439 % / 0.9623 % ||T1||/||T2|| : 9.0504 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 | | 0.699310 | | 3 2 | 1 1 | 17 | | -0.699310 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.005954 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004907 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004907 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.005905 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005490 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.005905 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005490 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005094 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.010369 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008200 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.014682 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009851 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.005905 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005490 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005905 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005490 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.006831 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.004411 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.004411 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.005675 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.005803 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.005675 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.009299 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.012604 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005188 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.004423 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005094 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010369 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014682 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008200 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.009851 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.009299 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.012604 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004423 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005188 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | -0.004568 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006411 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004441 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.019116 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007359 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008948 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | -0.004593 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.016982 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.004574 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010551 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009563 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.004707 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.011723 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.018278 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008148 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009291 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.004707 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.008636 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.010827 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.010811 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.015346 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004919 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006463 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.006730 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.011012 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004400 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.005774 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.004707 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004568 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006411 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | 0.004441 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016982 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.004574 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009563 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011723 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.018278 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008148 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009291 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004707 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019116 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007359 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008948 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004593 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008636 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010827 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.010811 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.015346 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004919 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006463 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006730 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011012 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004400 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005774 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010551 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.005207 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005212 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004555 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.014775 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.010186 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005207 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005212 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004555 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.014775 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010186 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005146 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005146 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006889 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005236 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.011389 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.008708 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005269 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.004576 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.006445 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | 0.004801 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.006445 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004801 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.005236 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006889 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011389 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008708 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005269 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.004576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198790 Printed all double excitations greater than 0.004393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4532 % Double Excitation Contribution (+/-): 0.2743 % / 1.2725 % ||T1||/||T2|| : 7.9782 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 | | 0.986476 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.037688 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | 0.027681 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.037688 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | 0.027681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198447 Printed all double excitations greater than 0.024874 ******************************************************************************* -------------------------- 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 0.5607856710 15.2597543520 2 0.6090283575 16.5725046301 3 0.6500165309 17.6878495659 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.654646429960039 @@ 5 2 -108.606403743444531 @@ 5 3 -108.565415569991984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5800 % Double Excitation Contribution : 3.4200 % ||T1||/||T2|| : 5.3141 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 | | -0.660118 | | 6 2 | 2 1 | 58 | | 0.213003 | | 7 3 | 1 1 | 73 | | 0.660118 | | 7 3 | 2 1 | 74 | | -0.213003 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.054794 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.054794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036987 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0814 % Double Excitation Contribution : 4.9186 % ||T1||/||T2|| : 4.3967 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 | | -0.387939 | | 5 1 | 1 2 | 29 | | 0.822455 | | 6 2 | 1 1 | 57 | | -0.222575 | | 7 3 | 1 1 | 73 | | -0.222575 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.059482 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.068211 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.046422 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.044464 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.046422 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.044464 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.047738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.195019 Printed all double excitations greater than 0.044356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6595 % Double Excitation Contribution : 6.3405 % ||T1||/||T2|| : 3.8434 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 | | -0.740580 | | 5 1 | 1 2 | 29 | | -0.454121 | | 6 2 | 1 1 | 57 | | -0.257390 | | 7 3 | 1 1 | 73 | | -0.257390 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.051628 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.056248 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.065566 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.065566 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.056248 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.051628 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.075257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.193556 Printed all double excitations greater than 0.050361 ******************************************************************************* -------------------------- 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 0.4726826615 12.8623495117 2 0.5140300618 13.9874695083 3 0.5868847700 15.9699469625 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.742749439413274 @@ 5 2 -108.701402039078403 @@ 5 3 -108.628547330956081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4015 % Double Excitation Contribution (+/-): 0.1491 % / 0.4494 % ||T1||/||T2|| : 12.8870 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 | | 0.637377 | | 6 2 | 2 1 | 58 | | -0.278583 | | 7 3 | 1 1 | 73 | | 0.637377 | | 7 3 | 2 1 | 74 | | -0.278583 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003408 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003408 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010033 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006659 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007451 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.005628 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004509 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003351 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005157 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003285 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003426 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.007350 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003332 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.003904 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.004959 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004183 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003101 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003451 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003285 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003426 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.003904 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004959 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004183 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003101 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003451 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.007350 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003332 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003949 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007451 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.007755 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.005628 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003616 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003495 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004640 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005283 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010033 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006659 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004509 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003351 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005157 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003841 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003574 | | 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003313 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003841 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003574 | | 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003313 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003489 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003600 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003993 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007936 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003552 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007936 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003552 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.003693 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007653 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005864 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.007653 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005864 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.003993 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003482 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004621 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005250 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003328 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.003693 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.004657 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003741 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004076 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006722 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004399 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008202 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004245 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003594 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003278 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004311 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005434 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003357 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008202 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004245 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005434 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003357 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005702 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003369 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003852 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003306 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003489 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003600 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.007653 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005864 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.003993 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003552 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007936 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003552 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003693 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003993 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003482 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.007653 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005864 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004621 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005250 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003328 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007936 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.003693 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008202 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004245 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003357 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005434 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005702 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003369 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004076 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.006722 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004399 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008202 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004245 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003594 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003278 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004311 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005434 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003357 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.004657 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003741 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003852 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003306 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003285 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003285 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003949 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007755 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005283 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003616 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003495 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3640 % Double Excitation Contribution (+/-): 0.1176 % / 0.5184 % ||T1||/||T2|| : 12.4994 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 | | 0.653072 | | 6 2 | 2 1 | 58 | | -0.255074 | | 7 3 | 1 1 | 73 | | -0.653072 | | 7 3 | 2 1 | 74 | | 0.255074 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010427 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.006784 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.004477 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.009917 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006671 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004565 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005380 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003741 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005338 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004223 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005948 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003830 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003839 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004001 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003728 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003376 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003899 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003200 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003674 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.003550 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.005673 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.003412 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003327 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.005814 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004473 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003568 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004022 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003200 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003674 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.003412 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003327 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005814 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004473 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003568 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004022 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003550 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005673 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005699 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004477 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.009917 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.005626 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005338 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003308 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004223 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005948 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003830 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004001 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003728 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003376 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003899 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006671 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010427 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006784 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004565 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005380 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003741 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003839 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003640 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003686 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.003930 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007852 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003592 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003219 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.007824 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006177 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004303 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004470 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003635 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004651 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005501 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003596 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003478 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.003284 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.003791 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005956 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004531 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003319 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004578 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007160 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004565 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008022 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004160 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003464 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003527 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004496 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005398 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003307 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003827 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003640 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003686 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004303 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004470 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003478 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007852 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003592 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.003284 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003791 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003219 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003930 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.003635 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.007824 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006177 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004651 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005501 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003596 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003319 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003464 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004578 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007160 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004565 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008022 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004160 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003527 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004496 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005398 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003307 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.005956 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004531 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003827 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003617 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004297 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004006 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005348 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005014 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003228 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005139 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003721 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003617 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004297 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004006 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005348 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005699 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005626 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005014 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003308 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003228 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005139 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003190 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8332 % Double Excitation Contribution (+/-): 0.2309 % / 0.9360 % ||T1||/||T2|| : 9.2034 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 | | -0.453838 | | 5 1 | 1 2 | 29 | | 0.847465 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.026929 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.026929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.198830 Printed all double excitations greater than 0.021604 ******************************************************************************* -------------------------- 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 0.4685258499 12.7492369136 2 0.6968188742 18.9614061112 3 0.7470599474 20.3285352562 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.746906251031589 @@ 6 2 -108.518613226699586 @@ 6 3 -108.468372153533494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6591 % Double Excitation Contribution : 5.3409 % ||T1||/||T2|| : 4.2099 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 | | 0.929331 | | 6 1 | 2 2 | 18 | | -0.269575 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.108792 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.046802 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.069530 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.062328 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.049312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194586 Printed all double excitations greater than 0.046221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0785 % Double Excitation Contribution : 5.9215 % ||T1||/||T2|| : 3.9859 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 | | 0.957433 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.059042 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.078590 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.059369 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.080640 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.050222 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.061403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8223 % Double Excitation Contribution : 4.1777 % ||T1||/||T2|| : 4.7892 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 | | 0.969296 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.043091 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046293 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.060682 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.043315 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.042918 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.046995 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.041829 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195778 Printed all double excitations greater than 0.040879 ******************************************************************************* -------------------------- 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 0.4164492769 11.3321612790 2 0.6881871336 18.7265245005 3 0.7413660492 20.1735964047 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.798982823973859 @@ 6 2 -108.527244967330034 @@ 6 3 -108.474066051733459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8493 % Double Excitation Contribution (+/-): 0.2259 % / 0.9248 % ||T1||/||T2|| : 9.2683 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 | | 0.934573 | | 6 1 | 2 2 | 18 | | -0.326357 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.037746 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.026537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3318 % Double Excitation Contribution (+/-): 0.2395 % / 1.4287 % ||T1||/||T2|| : 7.6776 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 | | 0.953706 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.028403 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.039713 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.028983 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.039206 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.026046 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.034505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6434 % Double Excitation Contribution (+/-): 0.2996 % / 1.0570 % ||T1||/||T2|| : 8.5273 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 | | 0.965935 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.025266 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.024241 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.027384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023295 ******************************************************************************* -------------------------- 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 0.4685258499 12.7492369136 2 0.6968188742 18.9614061112 3 0.7470599474 20.3285352562 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.746906251031575 @@ 7 2 -108.518613226700126 @@ 7 3 -108.468372153533508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6591 % Double Excitation Contribution : 5.3409 % ||T1||/||T2|| : 4.2099 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 | | 0.929331 | | 7 1 | 2 2 | 18 | | -0.269575 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.069530 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.108792 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.046802 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.049312 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.062328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194586 Printed all double excitations greater than 0.046221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0785 % Double Excitation Contribution : 5.9215 % ||T1||/||T2|| : 3.9859 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 | | 0.957433 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.059369 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.050222 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.080640 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.059042 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.078590 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.061403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.193988 Printed all double excitations greater than 0.048668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8223 % Double Excitation Contribution : 4.1777 % ||T1||/||T2|| : 4.7892 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 | | 0.969296 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.043091 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.042918 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.046995 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.041829 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.043315 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046293 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053804 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.060682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.195778 Printed all double excitations greater than 0.040879 ******************************************************************************* -------------------------- 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 0.4164492769 11.3321612790 2 0.6881871336 18.7265245005 3 0.7413660492 20.1735964047 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.798982823973859 @@ 7 2 -108.527244967330532 @@ 7 3 -108.474066051733487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8493 % Double Excitation Contribution (+/-): 0.2259 % / 0.9248 % ||T1||/||T2|| : 9.2683 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 | | 0.934573 | | 7 1 | 2 2 | 18 | | -0.326357 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.037746 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.026537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3318 % Double Excitation Contribution (+/-): 0.2395 % / 1.4287 % ||T1||/||T2|| : 7.6776 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 | | 0.953706 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.028983 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.039206 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.028403 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.039713 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.026046 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.034505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198325 Printed all double excitations greater than 0.025832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6434 % Double Excitation Contribution (+/-): 0.2996 % / 1.0570 % ||T1||/||T2|| : 8.5273 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 | | 0.965935 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.025266 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.024241 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.027384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.198639 Printed all double excitations greater than 0.023295 ******************************************************************************* -------------------------- 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 0.5498388988 14.9618775298 2 0.5607856708 15.2597543479 3 0.9457529323 25.7352464084 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.665593202086555 @@ 8 2 -108.654646430108201 @@ 8 3 -108.269679168624123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5357 % Double Excitation Contribution : 2.4643 % ||T1||/||T2|| : 6.2912 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 | | 0.657449 | | 6 3 | 2 1 | 34 | | -0.230523 | | 7 2 | 1 1 | 17 | | -0.657449 | | 7 2 | 2 1 | 18 | | 0.230523 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008458 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008050 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010914 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007561 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008485 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006954 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.009869 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008869 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007358 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006702 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.014491 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007078 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.009869 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008416 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010310 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007506 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008306 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007624 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007561 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008485 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006954 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.009869 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010310 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007506 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008869 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007358 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006702 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008306 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007624 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008458 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008050 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010914 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.014491 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007078 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.009869 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008416 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007465 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007342 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.015627 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012270 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007353 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007118 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016230 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007118 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.007547 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.008151 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.015627 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012270 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007353 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.007602 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008948 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.011240 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007221 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016230 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.007547 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006551 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006551 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.006830 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.006830 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.016870 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.008672 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.016870 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.008672 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011016 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006558 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011016 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006558 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008363 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006726 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007465 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007342 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007353 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016230 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007118 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016230 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007118 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.007547 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.008151 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.015627 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012270 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.007602 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.015627 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012270 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008948 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.011240 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007353 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007221 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.007547 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.016870 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.008672 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006558 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006551 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.006830 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006551 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.016870 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.008672 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.006830 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011016 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006558 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011016 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008363 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006726 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008458 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008050 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.009869 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010531 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010868 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009292 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006554 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009178 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006821 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.006950 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.012508 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010914 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.009231 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008768 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.009869 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007428 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.010249 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011377 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010310 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.011461 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006414 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007837 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.007633 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007506 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.017954 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.015298 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008458 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008050 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.009869 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007428 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.017954 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.015298 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006821 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006554 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.006950 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.012508 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010914 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.009231 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008768 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.009869 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010531 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.010249 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011377 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010310 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.011461 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006414 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007837 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.007633 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007506 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010868 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009292 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197520 Printed all double excitations greater than 0.006279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5800 % Double Excitation Contribution : 3.4200 % ||T1||/||T2|| : 5.3141 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 | | 0.660118 | | 6 3 | 2 1 | 34 | | -0.213003 | | 7 2 | 1 1 | 17 | | 0.660118 | | 7 2 | 2 1 | 18 | | -0.213003 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.054794 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.054794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.196550 Printed all double excitations greater than 0.036987 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1803 % Double Excitation Contribution : 4.8197 % ||T1||/||T2|| : 4.4439 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 | | -0.222495 | | 6 3 | 2 1 | 34 | | -0.647056 | | 7 2 | 1 1 | 17 | | 0.222564 | | 7 2 | 2 1 | 18 | | 0.647274 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.046001 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.045986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.195121 Printed all double excitations greater than 0.043907 ******************************************************************************* -------------------------- 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 0.5140305225 13.9874820425 2 0.5454168173 14.8415465710 3 0.9324074960 25.3720986148 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.701401578454607 @@ 8 2 -108.670015283589294 @@ 8 3 -108.283024604888610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3640 % Double Excitation Contribution (+/-): 0.1176 % / 0.5184 % ||T1||/||T2|| : 12.4997 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 | | 0.653069 | | 6 3 | 2 1 | 34 | | -0.255081 | | 7 2 | 1 1 | 17 | | 0.653069 | | 7 2 | 2 1 | 18 | | -0.255081 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003200 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004222 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.003877 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003725 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004056 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.003795 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005258 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004263 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003197 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003315 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004222 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.003877 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003308 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003725 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004056 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003315 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003200 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005698 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.003795 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005258 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.005626 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004263 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003197 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003640 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003686 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.007824 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006177 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.003930 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003592 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003474 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003281 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003220 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004302 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004470 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.003634 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004652 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005501 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003596 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007853 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.003792 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.005954 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.004529 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003319 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003464 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004578 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007160 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004565 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003228 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003528 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004495 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008022 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004161 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005398 | | 6 1 1 3 | 12 23 2 1 | 28 61 | (-) 11218 | -0.003307 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003826 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003640 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003686 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007853 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003592 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.003792 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003220 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004302 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004470 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.003634 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.007824 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006177 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004652 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005501 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.003930 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003596 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003474 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003281 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008022 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004161 | | 7 1 1 2 | 1 4 1 1 | 1 34 | (-) 15673 | -0.003307 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003319 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003464 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004578 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007160 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004565 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003228 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003528 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004495 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005398 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.005954 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.004529 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003826 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003617 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004297 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003675 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004006 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.003509 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004217 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005193 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004368 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004252 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.003415 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003327 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005814 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005350 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004473 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003568 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004022 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005013 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003546 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004564 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005380 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005139 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003548 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005672 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003839 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003741 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003721 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.009710 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005985 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003617 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004297 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003675 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004006 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.005626 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005013 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003546 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009710 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005985 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.003509 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.003415 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.003327 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.005814 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005350 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.004473 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003568 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004022 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004217 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004564 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005380 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005139 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.003548 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.005672 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003839 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003741 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003721 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005698 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005193 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004368 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004252 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199363 Printed all double excitations greater than 0.003190 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9883 % Double Excitation Contribution (+/-): 0.1456 % / 0.8661 % ||T1||/||T2|| : 9.8916 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 | | -0.661524 | | 6 3 | 2 1 | 34 | | 0.234368 | | 7 2 | 1 1 | 17 | | 0.661524 | | 7 2 | 2 1 | 18 | | -0.234368 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.027774 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.027774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4521 % Double Excitation Contribution (+/-): 0.2697 % / 1.2781 % ||T1||/||T2|| : 7.9752 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 | | 0.254428 | | 6 3 | 2 1 | 34 | | 0.646272 | | 7 2 | 1 1 | 17 | | 0.254431 | | 7 2 | 2 1 | 18 | | 0.646281 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | 0.025736 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | 0.025736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.024883 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 : -109.2154321009212765 Iter. 1: Coupled cluster CC3 energy : -109.2300561036894209 Iter. 2: Coupled cluster CC3 energy : -109.2296715616042064 Iter. 3: Coupled cluster CC3 energy : -109.2300135615580388 Iter. 4: Coupled cluster CC3 energy : -109.2300196246221731 Iter. 5: Coupled cluster CC3 energy : -109.2300200206805982 Iter. 6: Coupled cluster CC3 energy : -109.2300203551255180 Iter. 7: Coupled cluster CC3 energy : -109.2300206681479438 Iter. 8: Coupled cluster CC3 energy : -109.2300206759178423 CC3 energy converged to within 0.10D-07 is -109.230020675918 Final 2-norm of the CC vector function: 1.11871082D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8507350108 Total RSTAR energy: -109.2154321009 Total CC3 energy: -109.2300206759 +--------------------------------------------+ ! 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= 0.724490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6155700077 16.7505119868 2 0.6744623608 18.3530544350 3 0.7212948844 19.6274322268 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.614450668248097 @@ 1 2 -108.555558315115263 @@ 1 3 -108.508725791565524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9923 % Double Excitation Contribution : 7.0077 % ||T1||/||T2|| : 3.6428 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 | | 0.943319 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071996 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.087700 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.062815 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.087700 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.062815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.052944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4446 % Double Excitation Contribution : 6.5554 % ||T1||/||T2|| : 3.7755 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 | | -0.500125 | | 2 2 | 1 1 | 55 | | 0.220443 | | 3 3 | 1 1 | 70 | | 0.220443 | | 5 5 | 1 1 | 85 | | 0.754238 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.069618 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.051558 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.066236 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.066236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193334 Printed all double excitations greater than 0.051207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5039 % Double Excitation Contribution : 8.4961 % ||T1||/||T2|| : 3.2818 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 | | 0.762686 | | 5 5 | 1 1 | 85 | | 0.548660 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.072631 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.082332 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.082332 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080708 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080708 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191315 Printed all double excitations greater than 0.058296 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= 0.721295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615566 16.750408 2 0.674462 18.353048 3 0.721291 19.627330 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.508729565662989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9922 % Double Excitation Contribution : 7.0078 % ||T1||/||T2|| : 3.6428 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 | | 0.943318 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071996 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.087700 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.062815 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.087700 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.062815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.192865 Printed all double excitations greater than 0.052944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4446 % Double Excitation Contribution : 6.5554 % ||T1||/||T2|| : 3.7755 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 | | -0.500107 | | 2 2 | 1 1 | 55 | | 0.220444 | | 3 3 | 1 1 | 70 | | 0.220444 | | 5 5 | 1 1 | 85 | | 0.754246 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.069620 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.051557 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.066236 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.066236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193334 Printed all double excitations greater than 0.051207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5040 % Double Excitation Contribution : 8.4960 % ||T1||/||T2|| : 3.2818 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 | | 0.762701 | | 5 5 | 1 1 | 85 | | 0.548641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.072632 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.082330 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.082330 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080709 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191315 Printed all double excitations greater than 0.058296 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= 0.674462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615601 16.751343 2 0.674498 18.354025 Converged root to diff. -0.000036 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.555522658517475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0249 % Double Excitation Contribution : 6.9751 % ||T1||/||T2|| : 3.6519 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 | | 0.943500 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071662 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.087435 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.062714 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.087435 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.062714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.192899 Printed all double excitations greater than 0.052821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4700 % Double Excitation Contribution : 6.5300 % ||T1||/||T2|| : 3.7834 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 | | -0.500101 | | 2 2 | 1 1 | 55 | | 0.220385 | | 3 3 | 1 1 | 70 | | 0.220385 | | 5 5 | 1 1 | 85 | | 0.754427 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.069399 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | -0.051431 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.066020 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.066020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193360 Printed all double excitations greater than 0.051108 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.615638 16.752363 Converged root to diff. -0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.614382631981911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0619 % Double Excitation Contribution : 6.9381 % ||T1||/||T2|| : 3.6624 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 | | 0.943707 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071292 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.087134 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | -0.062597 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.087134 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | -0.062597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.192937 Printed all double excitations greater than 0.052680 -------------------------- 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= 0.718471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5641951397 15.3525307153 2 0.6499307975 17.6855166406 3 0.7151173576 19.4593331739 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.665825536235687 @@ 1 2 -108.580089878421248 @@ 1 3 -108.514903318280659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4123 % Double Excitation Contribution (+/-): 0.4248 % / 1.1629 % ||T1||/||T2|| : 7.8731 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 | | 0.928829 | | 5 5 | 1 1 | 85 | | -0.283878 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037640 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.027692 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037640 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.027692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0533 % Double Excitation Contribution (+/-): 0.3488 % / 1.5979 % ||T1||/||T2|| : 7.0972 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 | | 0.210363 | | 1 1 | 2 2 | 29 | | -0.629851 | | 5 5 | 1 1 | 85 | | 0.720955 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.033230 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031741 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5713 % Double Excitation Contribution (+/-): 0.5628 % / 1.8659 % ||T1||/||T2|| : 6.3383 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 | | 0.213953 | | 1 1 | 2 2 | 29 | | 0.641448 | | 2 2 | 1 1 | 55 | | -0.368641 | | 3 3 | 1 1 | 70 | | -0.368641 | | 5 5 | 1 1 | 85 | | 0.478570 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.040439 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.040439 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.031803 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.031803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197556 Printed all double excitations greater than 0.031169 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= 0.715117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564190 15.352388 2 0.649923 17.685302 3 0.715106 19.459024 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.514914694923519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4123 % Double Excitation Contribution (+/-): 0.4248 % / 1.1629 % ||T1||/||T2|| : 7.8730 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 | | 0.928841 | | 5 5 | 1 1 | 85 | | -0.283841 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037641 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.027693 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037641 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.027693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025201 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0533 % Double Excitation Contribution (+/-): 0.3488 % / 1.5979 % ||T1||/||T2|| : 7.0972 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 | | 0.210333 | | 1 1 | 2 2 | 29 | | -0.629821 | | 5 5 | 1 1 | 85 | | 0.720990 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.033231 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031743 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5713 % Double Excitation Contribution (+/-): 0.5628 % / 1.8659 % ||T1||/||T2|| : 6.3383 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 | | 0.213927 | | 1 1 | 2 2 | 29 | | 0.641482 | | 2 2 | 1 1 | 55 | | -0.368641 | | 3 3 | 1 1 | 70 | | -0.368641 | | 5 5 | 1 1 | 85 | | 0.478534 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.040437 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.040437 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | -0.031804 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | -0.031804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197556 Printed all double excitations greater than 0.031168 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= 0.649923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564230 15.353472 2 0.649949 17.686012 Converged root to diff. -0.000026 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.580071689254012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4201 % Double Excitation Contribution (+/-): 0.4223 % / 1.1576 % ||T1||/||T2|| : 7.8927 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 | | 0.928924 | | 5 5 | 1 1 | 85 | | -0.283734 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037522 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.027648 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037522 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.027648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0650 % Double Excitation Contribution (+/-): 0.3466 % / 1.5884 % ||T1||/||T2|| : 7.1190 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 | | 0.210419 | | 1 1 | 2 2 | 29 | | -0.629773 | | 5 5 | 1 1 | 85 | | 0.721091 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.033037 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031605 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.027821 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.564230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.564277 15.354770 Converged root to diff. -0.000048 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.665743257231000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4295 % Double Excitation Contribution (+/-): 0.4193 % / 1.1511 % ||T1||/||T2|| : 7.9168 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 | | 0.929019 | | 5 5 | 1 1 | 85 | | -0.283603 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037375 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | 0.027591 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037375 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | 0.027591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025064 ******************************************************************************* -------------------------- 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= 0.710212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5618643812 15.2891075516 2 0.6351778300 17.2840679744 3 0.7031428608 19.1334905407 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.668156294684110 @@ 2 2 -108.594842845894306 @@ 2 3 -108.526877815080894 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9823 % Double Excitation Contribution : 10.0177 % ||T1||/||T2|| : 2.9971 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 | | 0.914355 | | 6 5 | 2 1 | 67 | | -0.212875 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.107159 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.068417 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.069556 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.170351 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.086986 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.066421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189718 Printed all double excitations greater than 0.063301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3111 % Double Excitation Contribution : 6.6889 % ||T1||/||T2|| : 3.7350 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 | | 0.956841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092771 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084801 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060705 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.082618 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0200 % Double Excitation Contribution : 4.9800 % ||T1||/||T2|| : 4.3681 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 | | 0.959290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072152 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054703 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045783 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.054289 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051402 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.050751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044632 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= 0.703143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561875 15.289396 2 0.635182 17.284182 3 0.703161 19.133994 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.526859304393994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9870 % Double Excitation Contribution : 10.0130 % ||T1||/||T2|| : 2.9978 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 | | 0.914381 | | 6 5 | 2 1 | 67 | | -0.212869 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.107120 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.068402 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.069547 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.170304 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.086973 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.066408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189723 Printed all double excitations greater than 0.063287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3149 % Double Excitation Contribution : 6.6851 % ||T1||/||T2|| : 3.7361 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 | | 0.956860 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092726 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084774 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060694 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.082591 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0225 % Double Excitation Contribution : 4.9775 % ||T1||/||T2|| : 4.3693 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 | | 0.959304 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.072124 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.054678 | | 1 1 2 1 | 13 16 1 2 | 43 43 | 3445 | 0.045763 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.054268 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051389 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.050732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044620 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= 0.635182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561960 15.291723 2 0.635212 17.284992 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.594808884769733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0460 % Double Excitation Contribution : 9.9540 % ||T1||/||T2|| : 3.0077 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 | | 0.914712 | | 6 5 | 2 1 | 67 | | -0.212841 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.106635 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.068229 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.069344 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.169619 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.086774 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.066135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189785 Printed all double excitations greater than 0.063100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3544 % Double Excitation Contribution : 6.6456 % ||T1||/||T2|| : 3.7480 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 | | 0.957068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092246 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.084457 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060570 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.082299 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051558 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562052 15.294206 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.667968928608659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1065 % Double Excitation Contribution : 9.8935 % ||T1||/||T2|| : 3.0179 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 | | 0.915057 | | 6 5 | 2 1 | 67 | | -0.212783 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.106170 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.068059 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.069120 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.168914 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.086558 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.065824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.189849 Printed all double excitations greater than 0.062908 ******************************************************************************* -------------------------- 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= 0.699431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4728828305 12.8677963875 2 0.6235911314 16.9687778661 3 0.6933161769 18.8660928683 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.757137845399939 @@ 2 2 -108.606429544532233 @@ 2 3 -108.536704499030591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2860 % Double Excitation Contribution (+/-): 0.2678 % / 1.4462 % ||T1||/||T2|| : 7.5725 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 | | 0.929747 | | 6 5 | 2 1 | 67 | | -0.327905 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.027007 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052741 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.034286 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030639 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028219 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.026195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0666 % Double Excitation Contribution (+/-): 0.4078 % / 1.5256 % ||T1||/||T2|| : 7.1220 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 | | 0.198892 | | 2 1 | 1 2 | 16 | | 0.957758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032441 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041481 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029788 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.042100 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3957 % Double Excitation Contribution (+/-): 0.3554 % / 1.2489 % ||T1||/||T2|| : 7.8316 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 | | 0.949896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026005 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027302 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.029202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025332 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= 0.693316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472877 12.867630 2 0.623577 16.968386 3 0.693316 18.866100 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.536704234333769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2860 % Double Excitation Contribution (+/-): 0.2678 % / 1.4462 % ||T1||/||T2|| : 7.5725 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 | | 0.929747 | | 6 5 | 2 1 | 67 | | -0.327904 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.027007 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052741 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.034286 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030639 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028219 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.026196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0666 % Double Excitation Contribution (+/-): 0.4078 % / 1.5256 % ||T1||/||T2|| : 7.1220 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 | | 0.198839 | | 2 1 | 1 2 | 16 | | 0.957770 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032442 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041482 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029788 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.042100 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3958 % Double Excitation Contribution (+/-): 0.3554 % / 1.2489 % ||T1||/||T2|| : 7.8316 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 | | 0.949903 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.026006 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.027302 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.029202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025332 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= 0.623577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472941 12.869389 2 0.623608 16.969233 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.606412827544304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2945 % Double Excitation Contribution (+/-): 0.2666 % / 1.4389 % ||T1||/||T2|| : 7.5918 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 | | 0.929816 | | 6 5 | 2 1 | 67 | | -0.327835 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.026892 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052531 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.034205 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030500 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028115 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.026142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0784 % Double Excitation Contribution (+/-): 0.4052 % / 1.5164 % ||T1||/||T2|| : 7.1442 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 | | 0.198747 | | 2 1 | 1 2 | 16 | | 0.957861 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032252 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041328 | | 6 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029728 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041947 | | 2 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027725 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473068 12.872828 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473068 12.872831 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.756952816129100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3114 % Double Excitation Contribution (+/-): 0.2644 % / 1.4241 % ||T1||/||T2|| : 7.6304 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 | | 0.929946 | | 6 5 | 2 1 | 67 | | -0.327697 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.026686 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.052097 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.034029 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030244 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.027922 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.026045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025989 ******************************************************************************* -------------------------- 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= 0.710212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5618643812 15.2891075516 2 0.6351778300 17.2840679744 3 0.7031428608 19.1334905407 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.668156294684110 @@ 3 2 -108.594842845894647 @@ 3 3 -108.526877815080880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9823 % Double Excitation Contribution : 10.0177 % ||T1||/||T2|| : 2.9971 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 | | 0.914355 | | 7 5 | 2 1 | 67 | | -0.212875 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.170351 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.086986 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.069556 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.107159 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.068417 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.066421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189718 Printed all double excitations greater than 0.063301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3111 % Double Excitation Contribution : 6.6889 % ||T1||/||T2|| : 3.7350 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 | | 0.956841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092771 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.082618 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060372 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084801 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193195 Printed all double excitations greater than 0.051726 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0200 % Double Excitation Contribution : 4.9800 % ||T1||/||T2|| : 4.3681 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 | | 0.959290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054703 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072152 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045783 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.054289 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051402 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.050751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044632 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= 0.703143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561875 15.289396 2 0.635182 17.284182 3 0.703161 19.133994 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.526859304393994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9870 % Double Excitation Contribution : 10.0130 % ||T1||/||T2|| : 2.9978 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 | | 0.914381 | | 7 5 | 2 1 | 67 | | -0.212869 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.170304 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.086973 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.069547 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.107120 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.068402 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.066408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189723 Printed all double excitations greater than 0.063287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3149 % Double Excitation Contribution : 6.6851 % ||T1||/||T2|| : 3.7361 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 | | 0.956860 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092726 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.082591 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060361 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084774 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193199 Printed all double excitations greater than 0.051711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0225 % Double Excitation Contribution : 4.9775 % ||T1||/||T2|| : 4.3693 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 | | 0.959304 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.054678 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.072124 | | 1 1 3 1 | 10 27 1 2 | 48 54 | 4341 | 0.045763 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.054268 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.051389 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.050732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.194959 Printed all double excitations greater than 0.044620 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= 0.635182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561960 15.291723 2 0.635212 17.284992 Converged root to diff. -0.000030 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.594808884770060 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0460 % Double Excitation Contribution : 9.9540 % ||T1||/||T2|| : 3.0077 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 | | 0.914712 | | 7 5 | 2 1 | 67 | | -0.212841 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.169619 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.086774 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.069344 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.106635 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.068229 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.066135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.189785 Printed all double excitations greater than 0.063100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3544 % Double Excitation Contribution : 6.6456 % ||T1||/||T2|| : 3.7480 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 | | 0.957068 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.092246 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.082299 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | -0.060247 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.084457 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | -0.060570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193240 Printed all double excitations greater than 0.051558 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562052 15.294206 Converged root to diff. -0.000091 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.667968928608659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1065 % Double Excitation Contribution : 9.8935 % ||T1||/||T2|| : 3.0179 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 | | 0.915057 | | 7 5 | 2 1 | 67 | | -0.212783 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.168914 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | -0.086558 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.069120 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.106170 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | -0.068059 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.065824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.189849 Printed all double excitations greater than 0.062908 ******************************************************************************* -------------------------- 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= 0.699431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4728828305 12.8677963875 2 0.6235911314 16.9687778661 3 0.6933161769 18.8660928683 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.757137845399939 @@ 3 2 -108.606429544532517 @@ 3 3 -108.536704499030606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2860 % Double Excitation Contribution (+/-): 0.2678 % / 1.4462 % ||T1||/||T2|| : 7.5725 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 | | 0.929747 | | 7 5 | 2 1 | 67 | | -0.327905 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028219 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.026195 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030639 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052741 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.034286 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.027007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0666 % Double Excitation Contribution (+/-): 0.4078 % / 1.5256 % ||T1||/||T2|| : 7.1220 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 | | 0.198892 | | 3 1 | 1 2 | 16 | | 0.957758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032441 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.042100 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029468 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041481 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3957 % Double Excitation Contribution (+/-): 0.3554 % / 1.2489 % ||T1||/||T2|| : 7.8316 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 | | 0.949896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027302 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026005 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.029202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025332 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= 0.693316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472877 12.867630 2 0.623577 16.968386 3 0.693316 18.866100 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.536704234333769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2860 % Double Excitation Contribution (+/-): 0.2678 % / 1.4462 % ||T1||/||T2|| : 7.5725 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 | | 0.929747 | | 7 5 | 2 1 | 67 | | -0.327904 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028219 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.026196 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030639 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052741 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.034286 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.027007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0666 % Double Excitation Contribution (+/-): 0.4078 % / 1.5256 % ||T1||/||T2|| : 7.1220 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 | | 0.198839 | | 3 1 | 1 2 | 16 | | 0.957770 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032442 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.042100 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029468 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041482 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3958 % Double Excitation Contribution (+/-): 0.3554 % / 1.2489 % ||T1||/||T2|| : 7.8316 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 | | 0.949903 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.027302 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.026006 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.029202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025332 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= 0.623577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472941 12.869389 2 0.623608 16.969233 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.606412827544602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2945 % Double Excitation Contribution (+/-): 0.2666 % / 1.4389 % ||T1||/||T2|| : 7.5918 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 | | 0.929816 | | 7 5 | 2 1 | 67 | | -0.327835 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028115 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.026142 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030500 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052531 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.034205 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.026892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0784 % Double Excitation Contribution (+/-): 0.4052 % / 1.5164 % ||T1||/||T2|| : 7.1442 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 | | 0.198747 | | 3 1 | 1 2 | 16 | | 0.957861 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.032252 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.041947 | | 7 1 1 5 | 9 8 1 1 | 9 96 | (-) 21340 | 0.029410 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.041328 | | 3 1 5 5 | 8 7 1 1 | 76 95 | (-) 21324 | 0.029728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027725 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473068 12.872828 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.473068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.473068 12.872831 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.756952816129100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3114 % Double Excitation Contribution (+/-): 0.2644 % / 1.4241 % ||T1||/||T2|| : 7.6304 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 | | 0.929946 | | 7 5 | 2 1 | 67 | | -0.327697 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.027922 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | 0.026045 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030244 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.052097 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | 0.034029 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.026686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025989 ******************************************************************************* -------------------------- 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= 0.968490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7402548007 20.1433577956 2 0.7444498627 20.2575112377 3 0.8949486855 24.3527925293 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.489765875200547 @@ 4 2 -108.485570813266577 @@ 4 3 -108.335071990419550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0682 % Double Excitation Contribution : 4.9318 % ||T1||/||T2|| : 4.3905 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 | | 0.685839 | | 3 2 | 1 1 | 17 | | 0.685839 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047620 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.046148 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.046148 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195006 Printed all double excitations greater than 0.044415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0924 % Double Excitation Contribution : 4.9076 % ||T1||/||T2|| : 4.4019 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 | | 0.686060 | | 3 2 | 1 1 | 17 | | -0.686060 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010174 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010174 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014390 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012467 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013089 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012349 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014390 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012467 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012349 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.022077 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.017225 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036716 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.022928 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014390 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012349 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012467 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013089 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014390 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012349 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012467 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015121 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015121 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015121 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015121 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.029741 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.012693 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.022077 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036716 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.017225 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.022928 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.029741 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.012693 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.009187 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.043064 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.014498 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.019195 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.043064 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.010212 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021619 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010223 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.041514 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022967 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010223 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.023096 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.035118 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.013695 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.023693 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.012011 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010223 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.009187 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.043064 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.010212 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021619 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.041514 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022967 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010223 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043064 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.014498 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.019195 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.023096 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.035118 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.013695 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.023693 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.012011 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.011530 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009165 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.011419 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009973 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.037748 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.024263 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.011530 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009165 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008938 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.011419 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009973 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.037748 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.024263 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008938 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010985 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010985 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.021605 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014666 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.009171 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.009973 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.019028 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014666 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | 0.009973 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.019028 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014666 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.021605 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014666 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.009171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195031 Printed all double excitations greater than 0.008861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0159 % Double Excitation Contribution : 91.9841 % ||T1||/||T2|| : 0.2952 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 | | 0.278629 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.424302 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.732303 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.259718 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.259718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.056625 Printed all double excitations greater than 0.191817 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= 0.894949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740439 20.148380 2 0.744638 20.262634 3 0.896948 24.407208 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= 0.896948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740436 20.148284 2 0.744634 20.262535 3 0.896896 24.405772 Converged root to diff. 0.000053 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.333125015751193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0997 % Double Excitation Contribution : 4.9003 % ||T1||/||T2|| : 4.4053 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 | | 0.685951 | | 3 2 | 1 1 | 17 | | 0.685951 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047416 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045946 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045946 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195038 Printed all double excitations greater than 0.044273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1261 % Double Excitation Contribution : 4.8739 % ||T1||/||T2|| : 4.4179 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 | | 0.686181 | | 3 2 | 1 1 | 17 | | -0.686181 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010166 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010166 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014371 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012464 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.013045 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012325 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014371 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012464 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012325 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.022042 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.017206 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.036454 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.022813 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014371 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012325 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012464 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.013045 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014371 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012325 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012464 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015087 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015087 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015087 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015087 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.029572 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.012646 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.022042 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.036454 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.017206 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.022813 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.029572 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.012646 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.009182 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042863 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.014483 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.019161 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042863 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.010201 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021580 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010196 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.041284 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022838 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010196 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.023063 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.034949 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.013663 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.023648 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.012001 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010196 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.009182 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042863 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.010201 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021580 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.041284 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022838 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010196 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042863 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.014483 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.019161 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.023063 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.034949 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.013663 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.023648 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.012001 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.011482 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009144 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.011405 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009962 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.037471 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.024136 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.011482 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009144 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008931 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.011405 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009962 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.037471 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.024136 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008931 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010976 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010976 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.021547 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014649 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.009161 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.009918 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.018986 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014649 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | 0.009918 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.018986 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014649 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.021547 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014649 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.009161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195065 Printed all double excitations greater than 0.008831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3752 % Double Excitation Contribution : 91.6248 % ||T1||/||T2|| : 0.3023 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 | | 0.284966 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.424723 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.729545 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | 0.259434 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | 0.259434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.057880 Printed all double excitations greater than 0.191442 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= 0.744634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740796 20.158082 2 0.745001 20.272514 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= 0.745001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740795 20.158066 2 0.745001 20.272498 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.485020077601831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1583 % Double Excitation Contribution : 4.8417 % ||T1||/||T2|| : 4.4333 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 | | 0.686160 | | 3 2 | 1 1 | 17 | | 0.686160 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047041 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045574 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045574 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044008 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1886 % Double Excitation Contribution : 4.8114 % ||T1||/||T2|| : 4.4479 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 | | 0.686405 | | 3 2 | 1 1 | 17 | | -0.686405 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010148 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010148 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | 0.014334 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | 0.012459 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | 0.012960 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | 0.012281 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | -0.014334 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | -0.012459 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | -0.012281 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | -0.021974 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.017169 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | -0.035979 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.022600 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | 0.014334 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | 0.012281 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | 0.012459 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | -0.012960 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | 0.014334 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | 0.012281 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | 0.012459 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | 0.015024 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | 0.015024 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | 0.015024 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | -0.015024 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | -0.029258 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.012554 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | 0.021974 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | 0.035979 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.017169 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.022600 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | 0.029258 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.012554 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.009172 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | 0.042491 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.014452 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.019095 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | 0.042491 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.010180 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021504 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | 0.010147 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | 0.040860 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.022597 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | 0.010147 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | -0.022996 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | -0.034634 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.013601 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | -0.023563 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | 0.011982 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | -0.010147 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.009172 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.042491 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.010180 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021504 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | -0.040860 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.022597 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | 0.010147 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.042491 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.014452 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.019095 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | 0.022996 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | 0.034634 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.013601 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | 0.023563 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | -0.011982 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | -0.011389 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009104 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | 0.011380 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009941 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | 0.036961 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.023897 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | 0.011389 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009104 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | 0.008917 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | -0.011380 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009941 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | -0.036961 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.023897 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | -0.008917 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010961 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010961 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.021428 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | -0.014614 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.009139 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | -0.009820 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.018899 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | -0.014614 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | 0.009820 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.018899 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | 0.014614 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.021428 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | 0.014614 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.009139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.195129 Printed all double excitations greater than 0.008774 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.740795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.740802 20.158253 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.489218469845952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.1583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1583 % Double Excitation Contribution : 4.8417 % ||T1||/||T2|| : 4.4333 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 | | 0.686160 | | 3 2 | 1 1 | 17 | | 0.686160 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047041 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045574 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045574 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195098 Printed all double excitations greater than 0.044008 ******************************************************************************* -------------------------- 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= 0.973048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7327342894 19.9387142722 2 0.7454267620 20.2840940223 3 0.8768967936 23.8615755635 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.497286386536388 @@ 4 2 -108.484593913877376 @@ 4 3 -108.353123882303677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5491 % Double Excitation Contribution (+/-): 0.3060 % / 1.1449 % ||T1||/||T2|| : 8.2415 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 | | 0.697025 | | 3 2 | 1 1 | 17 | | 0.697025 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004853 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004853 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006212 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005449 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007307 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006265 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006167 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005130 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010605 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008455 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016972 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.010828 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007307 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006167 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006265 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006212 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005449 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007947 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008493 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007947 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010840 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015245 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006217 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005555 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005130 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010605 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016972 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008455 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010828 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010840 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.015245 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005555 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006217 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006700 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020227 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007642 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009781 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018954 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005045 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010543 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010677 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014308 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021661 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010573 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011506 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005251 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009538 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011806 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013310 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017970 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005701 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007153 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007596 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.012010 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006096 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006700 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018954 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005045 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010677 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014308 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021661 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010573 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011506 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005251 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020227 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007642 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009781 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009538 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011806 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013310 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017970 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005701 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007153 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007596 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012010 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006096 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010543 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006443 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005738 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004962 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018272 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011766 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006443 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005738 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004962 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018272 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011766 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005357 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005357 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006861 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011890 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007650 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005034 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005792 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005617 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.007398 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005792 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007398 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005617 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006861 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011890 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007650 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.004818 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4188 % Double Excitation Contribution (+/-): 0.3229 % / 1.2583 % ||T1||/||T2|| : 7.8895 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 | | 0.698033 | | 3 2 | 1 1 | 17 | | -0.698033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006120 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005148 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005148 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006400 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005585 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006400 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005585 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005638 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011268 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008787 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.018106 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011610 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006400 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005585 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006400 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005585 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.008342 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005314 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005314 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006091 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006488 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006091 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011903 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015880 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006487 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005615 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005638 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011268 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.018106 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008787 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.011610 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011903 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.015880 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005615 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006487 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006818 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022566 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007796 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.010021 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020525 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011930 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010733 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005283 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.014356 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021962 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010405 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011474 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005283 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009532 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.011809 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.013270 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.018078 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005677 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007164 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007558 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012088 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006140 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005283 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006818 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020525 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010733 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014356 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021962 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010405 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011474 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005283 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022566 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007796 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.010021 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009532 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011809 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013270 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.018078 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005677 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007164 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007558 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012088 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006140 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011930 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.006496 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005634 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018636 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012266 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006496 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005634 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.018636 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012266 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005403 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005403 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007994 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.006193 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.013189 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009602 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005740 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005304 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.007030 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005304 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007030 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.006193 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007994 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.013189 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009602 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198413 Printed all double excitations greater than 0.005030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0131 % Double Excitation Contribution (+/-): 0.8535 % / 99.1335 % ||T1||/||T2|| : 0.0114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.007787 | | 3 2 | 1 1 | 17 | | -0.007787 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.438926 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.753912 | | 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.279001 | | 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.279001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.002287 Printed all double excitations greater than 0.199987 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.876897 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732956 19.944745 2 0.745666 20.290611 3 0.879792 23.940347 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= 0.879792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.732955 19.944724 2 0.745666 20.290591 3 0.879707 23.938051 Converged root to diff. 0.000084 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.350313460788598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5622 % Double Excitation Contribution (+/-): 0.3032 % / 1.1346 % ||T1||/||T2|| : 8.2796 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 | | 0.697069 | | 3 2 | 1 1 | 17 | | 0.697069 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004850 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004850 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006201 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005447 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007293 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006263 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006148 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005116 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010577 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008439 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016829 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.010766 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007293 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006148 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006263 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006201 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005447 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007917 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008454 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007917 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010746 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015148 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006189 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005515 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005116 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010577 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016829 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008439 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010766 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010746 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.015148 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005515 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006189 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006694 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020085 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007632 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009756 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018821 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005038 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010517 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010652 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014191 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021504 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010484 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011422 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005232 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009518 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011784 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013203 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017856 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005673 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007130 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007573 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011980 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006088 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006694 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018821 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005038 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010652 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014191 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021504 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010484 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011422 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005232 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020085 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007632 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009756 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009518 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011784 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013203 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017856 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005673 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007130 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007573 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011980 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006088 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010517 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006414 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005724 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004950 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018126 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011701 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006414 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005724 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004950 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018126 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011701 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005353 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005353 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006832 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011852 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007638 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005027 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005755 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005582 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.007376 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005755 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007376 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005582 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006832 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011852 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007638 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.004796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4335 % Double Excitation Contribution (+/-): 0.3198 % / 1.2467 % ||T1||/||T2|| : 7.9269 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 | | 0.698084 | | 3 2 | 1 1 | 17 | | -0.698084 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006126 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005144 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005144 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006389 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005583 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006389 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005583 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005624 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011241 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008771 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017948 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011542 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006389 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005583 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006389 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005583 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.008286 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005277 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005277 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006083 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006467 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006083 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011808 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015770 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006456 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005572 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005624 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011241 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017948 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008771 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.011542 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011808 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.015770 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005572 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006456 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006812 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022423 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007785 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009994 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020389 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011899 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010707 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005263 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.014233 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021798 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010311 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011385 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005263 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009510 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.011785 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.013158 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.017959 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005649 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007140 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007534 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012057 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006133 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005263 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006812 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020389 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010707 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014233 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021798 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010311 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011385 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005263 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022423 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007785 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009994 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009510 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011785 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013158 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017959 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005649 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007140 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007534 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012057 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006133 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011899 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.006462 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005618 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018466 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012188 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006462 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005618 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.018466 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012188 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005396 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005396 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007963 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.006174 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.013147 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009585 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005731 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005269 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.007017 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005269 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007017 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.006174 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007963 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.013147 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009585 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198427 Printed all double excitations greater than 0.005006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0120 % Double Excitation Contribution (+/-): 0.8520 % / 99.1361 % ||T1||/||T2|| : 0.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.007431 | | 3 2 | 1 1 | 17 | | -0.007431 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | 0.440912 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.752200 | | 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.279187 | | 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.279187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.002189 Printed all double excitations greater than 0.199988 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.745666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733248 19.952692 2 0.745980 20.299155 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= 0.745980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733248 19.952690 2 0.745980 20.299153 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.484040521741477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5792 % Double Excitation Contribution (+/-): 0.2996 % / 1.1212 % ||T1||/||T2|| : 8.3296 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 | | 0.697122 | | 3 2 | 1 1 | 17 | | 0.697122 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004838 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004838 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006183 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005444 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007274 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006258 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006129 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005098 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010551 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008424 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016631 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.010673 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007274 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006129 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006258 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006183 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005444 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007884 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008415 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007884 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010618 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015002 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006136 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005458 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005098 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010551 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016631 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008424 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010673 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010618 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.015002 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005458 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006136 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006684 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019929 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007616 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009726 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018671 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005027 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010483 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010620 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014047 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021310 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010377 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011324 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005210 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009490 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011752 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013075 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017721 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005643 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007104 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007542 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011942 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006078 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006684 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018671 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005027 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010620 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014047 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021310 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010377 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011324 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005210 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019929 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007616 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009726 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009490 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011752 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013075 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017721 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005643 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007104 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007542 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011942 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006078 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010483 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006362 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005716 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004943 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017913 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011597 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006362 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005716 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004943 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017913 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011597 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005343 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005343 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006795 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011793 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007618 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005016 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005695 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005517 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.007357 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004768 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005695 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007357 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004768 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005517 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006795 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011793 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007618 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198574 Printed all double excitations greater than 0.004768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4523 % Double Excitation Contribution (+/-): 0.3160 % / 1.2317 % ||T1||/||T2|| : 7.9757 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 | | 0.698149 | | 3 2 | 1 1 | 17 | | -0.698149 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.006117 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005129 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005129 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | -0.006372 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | -0.005581 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | 0.006372 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | 0.005581 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | -0.005602 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | 0.011212 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008755 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | 0.017730 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.011442 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006372 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005581 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006372 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005581 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | 0.008214 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005237 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005237 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | 0.006071 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006445 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | -0.006071 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011671 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.015603 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006396 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005510 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005602 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011212 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017730 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008755 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.011442 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | 0.011671 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | 0.015603 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005510 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006396 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006802 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | -0.022256 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007769 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009963 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | -0.020233 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011859 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010675 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | 0.005238 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | 0.014082 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | -0.021601 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010200 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011282 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | -0.005238 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | -0.009481 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | 0.011753 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | -0.013025 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | 0.017822 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005618 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.007115 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | -0.007502 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | 0.012018 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | -0.006124 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | -0.005238 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006802 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.020233 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010675 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014082 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021601 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010200 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011282 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005238 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.022256 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007769 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009963 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009481 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011753 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013025 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017822 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005618 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007115 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007502 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.012018 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006124 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011859 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | -0.006404 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005607 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018230 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.012071 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006404 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | 0.005607 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | 0.018230 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.012071 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005383 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005383 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007922 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.006141 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.013085 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | 0.009561 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005718 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | 0.005217 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.007002 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005217 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007002 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.006141 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007922 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.013085 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.009561 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198446 Printed all double excitations greater than 0.004976 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.733248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.733273 19.953385 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.496747241406013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5804 % Double Excitation Contribution (+/-): 0.2993 % / 1.1203 % ||T1||/||T2|| : 8.3333 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 | | 0.697127 | | 3 2 | 1 1 | 17 | | 0.697127 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | 0.004839 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.004839 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006181 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005444 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007272 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.006258 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.006126 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005096 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010547 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | 0.008423 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016622 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | 0.010670 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007272 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.006126 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.006258 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006181 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005444 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007879 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008409 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007879 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.010610 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.014992 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006133 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005455 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005096 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010547 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016622 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008423 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010670 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.010610 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.014992 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | 0.005455 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | 0.006133 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | -0.006681 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019915 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | -0.007614 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | -0.009724 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018657 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | -0.005026 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | 0.010475 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | -0.010616 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.014038 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.021298 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | -0.010371 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | 0.011317 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.005208 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009487 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011749 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.013067 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017713 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | 0.005640 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | -0.007101 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.007539 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011939 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.006078 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006681 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018657 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | -0.005026 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010616 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.014038 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.021298 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010371 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011317 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.005208 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019915 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007614 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009724 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009487 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011749 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.013067 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017713 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005640 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.007101 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.007539 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011939 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.006078 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010475 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.006357 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.005714 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004942 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.017902 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011592 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.006357 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005714 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | 0.004942 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.017902 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | 0.011592 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | 0.005344 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005344 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | 0.006792 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | 0.011787 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007617 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | 0.005015 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005690 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.005513 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | 0.007355 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004769 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005690 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.007355 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004769 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.005513 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.006792 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.011787 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007617 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.005015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198575 Printed all double excitations greater than 0.004766 ******************************************************************************* -------------------------- 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= 0.650017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5563619865 15.1393797752 2 0.6055057779 16.4766503625 3 0.6462408774 17.5851088062 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.673658689392553 @@ 5 2 -108.624514898064845 @@ 5 3 -108.583779798551149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9281 % Double Excitation Contribution : 4.0719 % ||T1||/||T2|| : 4.8537 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 | | -0.658803 | | 6 2 | 2 1 | 58 | | 0.209621 | | 7 3 | 1 1 | 73 | | 0.658803 | | 7 3 | 2 1 | 74 | | -0.209621 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.066089 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.066089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9245 % Double Excitation Contribution : 6.0755 % ||T1||/||T2|| : 3.9319 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 | | -0.375596 | | 5 1 | 1 2 | 29 | | 0.818523 | | 6 2 | 1 1 | 57 | | -0.227382 | | 7 3 | 1 1 | 73 | | -0.227382 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.067409 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079303 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054217 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049587 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054217 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049587 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.051845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7011 % Double Excitation Contribution : 8.2989 % ||T1||/||T2|| : 3.3241 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 | | -0.715799 | | 5 1 | 1 2 | 29 | | -0.450977 | | 6 2 | 1 1 | 57 | | -0.278168 | | 7 3 | 1 1 | 73 | | -0.278168 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.062613 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.063717 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.078104 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.078104 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.063717 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.062613 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.090313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191521 Printed all double excitations greater than 0.057616 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= 0.646241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556371 15.139633 2 0.605507 16.476684 3 0.646242 17.585138 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.583778734470968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9281 % Double Excitation Contribution : 4.0719 % ||T1||/||T2|| : 4.8537 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 | | -0.658803 | | 6 2 | 2 1 | 58 | | 0.209621 | | 7 3 | 1 1 | 73 | | 0.658803 | | 7 3 | 2 1 | 74 | | -0.209621 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.066089 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.066089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9244 % Double Excitation Contribution : 6.0756 % ||T1||/||T2|| : 3.9318 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 | | -0.375545 | | 5 1 | 1 2 | 29 | | 0.818555 | | 6 2 | 1 1 | 57 | | -0.227362 | | 7 3 | 1 1 | 73 | | -0.227362 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.067411 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079304 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054221 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049589 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054221 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049589 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.051845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193829 Printed all double excitations greater than 0.049297 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7011 % Double Excitation Contribution : 8.2989 % ||T1||/||T2|| : 3.3241 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 | | -0.715828 | | 5 1 | 1 2 | 29 | | -0.450911 | | 6 2 | 1 1 | 57 | | -0.278186 | | 7 3 | 1 1 | 73 | | -0.278186 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.062608 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | 0.063718 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.078104 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.078104 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | 0.063718 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.062608 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.090316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9523 Printed all single excitations greater than 0.191521 Printed all double excitations greater than 0.057616 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= 0.605507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556481 15.142631 2 0.605553 16.477947 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.624467263343931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9379 % Double Excitation Contribution : 4.0621 % ||T1||/||T2|| : 4.8598 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 | | -0.658843 | | 6 2 | 2 1 | 58 | | 0.209613 | | 7 3 | 1 1 | 73 | | 0.658843 | | 7 3 | 2 1 | 74 | | -0.209613 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065896 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195896 Printed all double excitations greater than 0.040309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9440 % Double Excitation Contribution : 6.0560 % ||T1||/||T2|| : 3.9386 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 | | -0.375572 | | 5 1 | 1 2 | 29 | | 0.818723 | | 6 2 | 1 1 | 57 | | -0.227266 | | 7 3 | 1 1 | 73 | | -0.227266 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.067258 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.079092 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054103 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | -0.049531 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054103 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | -0.049531 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.051744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.193849 Printed all double excitations greater than 0.049218 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556611 15.146142 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556610 15.146134 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.673410474867879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9487 % Double Excitation Contribution : 4.0513 % ||T1||/||T2|| : 4.8666 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 | | -0.658879 | | 6 2 | 2 1 | 58 | | 0.209626 | | 7 3 | 1 1 | 73 | | 0.658879 | | 7 3 | 2 1 | 74 | | -0.209626 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.065688 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.065688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.040256 ******************************************************************************* -------------------------- 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= 0.586885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4722492814 12.8505566381 2 0.5125124902 13.9461742821 3 0.5841099317 15.8944397725 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.757771394552194 @@ 5 2 -108.717508185759598 @@ 5 3 -108.645910744213836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3166 % Double Excitation Contribution (+/-): 0.1682 % / 0.5152 % ||T1||/||T2|| : 12.0549 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 | | 0.639282 | | 6 2 | 2 1 | 58 | | -0.275688 | | 7 3 | 1 1 | 73 | | 0.639282 | | 7 3 | 2 1 | 74 | | -0.275688 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003647 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003647 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011660 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007329 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008985 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006337 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004961 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003569 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005536 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003525 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003697 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.008219 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003458 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004619 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003705 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006122 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004699 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003529 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003747 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003525 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003697 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004619 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003705 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006122 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004699 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003529 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003747 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.008219 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003458 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005286 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008985 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008232 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006337 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003844 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003605 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004823 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005260 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011660 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007329 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004961 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003569 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005536 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004056 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003582 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004056 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003582 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003609 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003689 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004223 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008727 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003615 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008727 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003615 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.004026 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003313 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008237 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006065 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008237 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006065 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004223 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003923 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005132 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005703 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003538 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003363 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004026 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003602 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005403 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004232 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004590 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007321 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004728 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008805 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004503 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003878 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003439 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004586 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005596 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003449 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008805 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004503 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005596 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003449 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006086 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003458 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003376 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003609 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003689 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008237 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006065 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004223 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003615 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003363 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008727 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003615 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004026 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.003313 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004223 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003923 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008237 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006065 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005132 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005703 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003538 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008727 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.004026 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008805 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004503 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003449 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005596 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006086 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003458 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004590 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007321 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004728 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008805 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004503 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003878 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003439 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004586 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005596 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003449 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003602 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005403 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004232 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003376 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003525 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003525 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005286 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008232 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005260 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003844 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003605 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2772 % Double Excitation Contribution (+/-): 0.1377 % / 0.5851 % ||T1||/||T2|| : 11.7197 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 | | 0.654091 | | 6 2 | 2 1 | 58 | | -0.252215 | | 7 3 | 1 1 | 73 | | -0.654091 | | 7 3 | 2 1 | 74 | | 0.252215 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012151 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007476 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006052 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010484 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006635 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005367 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005909 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003983 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005615 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004336 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006097 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003866 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004213 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004174 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003829 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003521 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004052 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003430 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003897 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004084 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006394 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004055 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004310 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007080 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004972 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003964 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004429 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003430 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003897 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004055 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004310 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007080 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004972 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003964 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004429 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.004084 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006394 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007102 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.006052 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010484 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006366 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005615 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003532 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004336 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006097 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003866 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004174 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003829 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003521 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004052 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006635 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012151 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007476 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005367 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005909 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003983 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004213 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003752 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003763 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004118 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008614 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003652 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003727 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008384 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006358 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004624 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004589 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.004081 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005023 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005898 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003808 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003973 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003475 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.003671 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004096 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003755 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006743 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.005014 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003520 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005096 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007774 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004889 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008632 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004414 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003634 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003819 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004778 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005556 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004063 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003752 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003763 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004624 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004589 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003973 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003475 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008614 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003652 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.003671 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004096 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003727 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004118 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004081 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008384 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006358 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005023 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005898 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003808 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003520 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003634 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005096 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007774 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004889 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008632 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004414 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003819 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004778 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005556 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003755 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006743 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005014 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004063 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003898 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004609 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004137 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005915 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003463 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005122 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003529 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005528 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003831 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003898 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004609 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004137 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005915 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007102 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003463 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006366 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005122 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003532 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003529 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005528 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.003401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5245 % Double Excitation Contribution (+/-): 0.2952 % / 1.1803 % ||T1||/||T2|| : 8.1715 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 | | -0.446186 | | 5 1 | 1 2 | 29 | | 0.849809 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.026919 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031287 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024294 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= 0.584110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472251 12.850606 2 0.512515 13.946251 3 0.584107 15.894352 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.645913963897570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3166 % Double Excitation Contribution (+/-): 0.1682 % / 0.5152 % ||T1||/||T2|| : 12.0549 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 | | 0.639281 | | 6 2 | 2 1 | 58 | | -0.275688 | | 7 3 | 1 1 | 73 | | 0.639281 | | 7 3 | 2 1 | 74 | | -0.275688 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003647 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003647 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011660 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007329 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008985 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006337 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004961 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003569 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005536 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003525 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003697 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.008219 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003458 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004619 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003705 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006122 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004699 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003529 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003747 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003525 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003697 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004619 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003705 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006122 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004699 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003529 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003747 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.008219 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003458 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005286 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008985 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008232 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006337 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003844 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003605 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004823 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005260 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011660 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007329 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004961 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003569 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005536 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004056 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003582 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004056 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003582 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003609 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003689 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004223 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008727 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003615 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008727 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003615 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.004026 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003313 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008237 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006065 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008237 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006065 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004223 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003923 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005132 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005703 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003538 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003363 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004026 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003602 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005402 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004231 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004590 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007321 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004728 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008805 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004503 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003878 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003439 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004586 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005596 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003449 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008805 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004503 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005596 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003449 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006086 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003458 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003376 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003609 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003689 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008237 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006065 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004223 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003615 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003363 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008727 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003615 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004026 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.003313 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004223 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003923 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008237 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006065 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005132 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005703 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003538 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008727 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.004026 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008805 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004503 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003449 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005596 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006086 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003458 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004590 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007321 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004728 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008805 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004503 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003878 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003439 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004586 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005596 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003449 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003602 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005402 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004231 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003376 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003525 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003525 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005286 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008232 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005260 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003844 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003605 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199315 Printed all double excitations greater than 0.003307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2772 % Double Excitation Contribution (+/-): 0.1377 % / 0.5851 % ||T1||/||T2|| : 11.7197 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 | | 0.654091 | | 6 2 | 2 1 | 58 | | -0.252215 | | 7 3 | 1 1 | 73 | | -0.654091 | | 7 3 | 2 1 | 74 | | 0.252215 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012151 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007476 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006052 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010484 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006635 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005367 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005909 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003983 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005615 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004336 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006097 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003866 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004213 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004174 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003829 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003521 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004052 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003430 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003897 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004084 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006394 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004055 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004310 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007080 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004972 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003964 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004429 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003430 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003897 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004055 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004310 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007080 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004972 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003964 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004429 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.004084 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006394 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007102 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.006052 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010484 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006366 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005615 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003532 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004336 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006097 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003866 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004174 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003829 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003521 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004052 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006635 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012151 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007476 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005367 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005909 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003983 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004213 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003752 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003763 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004118 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008614 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003652 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003727 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008384 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006358 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004624 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004589 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.004081 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005023 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005898 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003808 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003973 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003475 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.003671 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004096 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003755 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006743 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.005014 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003520 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005096 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007774 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004889 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008632 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004414 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003634 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003819 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004778 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005556 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004063 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003752 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003763 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004624 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004589 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003973 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003475 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008614 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003652 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.003671 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004096 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003727 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004118 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004081 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008384 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006358 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005023 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005898 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003808 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003520 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003634 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005096 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007774 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004889 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008632 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004414 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003819 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004778 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005556 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003755 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006743 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005014 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004063 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003898 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004609 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004137 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005915 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003463 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005122 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003529 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005528 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003831 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003898 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004609 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004137 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005915 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007102 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003463 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006366 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005122 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003532 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003529 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005528 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.003401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5245 % Double Excitation Contribution (+/-): 0.2952 % / 1.1803 % ||T1||/||T2|| : 8.1715 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 | | -0.446186 | | 5 1 | 1 2 | 29 | | 0.849809 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.026919 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031287 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.198519 Printed all double excitations greater than 0.024294 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= 0.512515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472341 12.853050 2 0.512631 13.949392 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= 0.512631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472341 12.853048 2 0.512631 13.949389 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.717390055874603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3181 % Double Excitation Contribution (+/-): 0.1678 % / 0.5141 % ||T1||/||T2|| : 12.0682 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 | | 0.639284 | | 6 2 | 2 1 | 58 | | -0.275679 | | 7 3 | 1 1 | 73 | | 0.639284 | | 7 3 | 2 1 | 74 | | -0.275679 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003638 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003638 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011629 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007320 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008956 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006327 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004954 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003567 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005524 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003521 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003692 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.008200 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003456 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004597 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003690 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006101 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004691 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003523 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003742 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003521 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003692 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004597 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003690 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006101 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004691 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003523 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003742 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.008200 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003456 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005262 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008956 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008223 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006327 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003830 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003603 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004818 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005261 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011629 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007320 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004954 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003567 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005524 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004048 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003581 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004048 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003581 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003607 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003689 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004220 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008716 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003615 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008716 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003615 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.004024 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003304 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008228 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006063 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008228 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006063 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004220 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003914 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005125 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005696 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003534 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003357 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004024 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003587 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005395 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004227 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004581 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007314 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004725 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008796 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004501 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003874 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003436 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004583 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005594 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003448 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008796 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004501 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005594 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003448 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006077 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003456 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004073 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003376 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003607 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003689 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008228 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006063 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004220 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003615 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003357 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008716 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003615 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004024 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | -0.003304 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004220 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003914 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008228 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006063 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005125 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005696 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003534 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008716 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.004024 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008796 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004501 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003448 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005594 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006077 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003456 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004581 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007314 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004725 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008796 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004501 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003874 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003436 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004583 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005594 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003448 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003587 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005395 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004227 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004073 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003376 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003521 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003521 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005262 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008223 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005261 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003830 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003603 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2788 % Double Excitation Contribution (+/-): 0.1373 % / 0.5839 % ||T1||/||T2|| : 11.7325 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 | | 0.654103 | | 6 2 | 2 1 | 58 | | -0.252194 | | 7 3 | 1 1 | 73 | | -0.654103 | | 7 3 | 2 1 | 74 | | 0.252194 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012118 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007467 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.006023 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010474 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006637 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.005351 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005901 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003980 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.005602 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004336 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006092 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | -0.003865 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004202 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004169 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003826 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.003518 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004049 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003425 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003892 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | -0.004072 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.006378 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004038 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.004291 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.007056 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004965 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003957 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.004423 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003425 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003892 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | 0.004038 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.004291 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.007056 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004965 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003957 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.004423 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.004072 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006378 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007075 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.006023 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010474 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.006356 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.005602 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003530 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004336 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006092 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | 0.003865 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004169 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003826 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.003518 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004049 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006637 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.012118 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007467 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.005351 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005901 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003980 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004202 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003751 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003763 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004117 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008602 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003652 | | 6 2 1 1 | 16 3 2 2 | 32 18 | (-) 14323 | -0.003718 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008376 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006356 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004618 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004588 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.004071 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005016 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005893 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003805 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003967 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003468 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | -0.003665 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004094 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003740 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006731 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.005007 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003516 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.005087 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007766 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004885 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008624 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004411 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | 0.003631 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003816 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004776 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005555 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004059 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003751 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003763 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004618 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004588 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003967 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003468 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008602 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003652 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | 0.003665 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.004094 | | 7 3 1 1 | 16 3 2 2 | 32 18 | (-) 21046 | 0.003718 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.004117 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | -0.004071 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008376 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006356 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005016 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005893 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003805 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003516 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | -0.003631 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.005087 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.007766 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004885 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008624 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004411 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003816 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004776 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005555 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003740 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006731 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.005007 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004059 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003894 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004605 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004136 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005907 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003458 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005121 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003524 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005523 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003831 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003894 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004605 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004136 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005907 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007075 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003458 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006356 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005121 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003530 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003524 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005523 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.003397 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.472341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.472396 12.854553 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.757624542164578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3193 % Double Excitation Contribution (+/-): 0.1675 % / 0.5132 % ||T1||/||T2|| : 12.0793 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 | | 0.639260 | | 6 2 | 2 1 | 58 | | -0.275715 | | 7 3 | 1 1 | 73 | | 0.639260 | | 7 3 | 2 1 | 74 | | -0.275715 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003632 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003632 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011600 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007313 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008928 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006320 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004948 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003565 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.005516 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003519 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | -0.003690 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.008186 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | 0.003454 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.004578 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | -0.003673 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | 0.006078 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | -0.004684 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003518 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003740 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003519 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003690 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.004578 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003673 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006078 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004684 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.003518 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003740 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.008186 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | 0.003454 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005238 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008928 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008217 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006320 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | -0.003825 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003602 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.004815 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005262 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011600 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007313 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004948 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | 0.003565 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.005516 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.004043 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | 0.003582 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.004043 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | 0.003582 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003607 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003688 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | -0.004217 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008704 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | 0.003614 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008704 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003614 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | 0.004019 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008221 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006062 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008221 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.006062 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | 0.004217 | | 5 2 2 1 | 3 2 1 2 | 35 17 | (-) 14243 | 0.003904 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005118 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.005691 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003531 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003349 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | -0.004019 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003572 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005383 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.004221 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004574 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007305 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | -0.004720 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008788 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | -0.004498 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | 0.003869 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003435 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004580 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005593 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | -0.003447 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008788 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | -0.004498 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005593 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | -0.003447 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006074 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003456 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004070 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003375 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003607 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003688 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008221 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.006062 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | 0.004217 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003614 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003349 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008704 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003614 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.004019 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.004217 | | 8 3 2 1 | 3 2 1 2 | 35 17 | (-) 20966 | 0.003904 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008221 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.006062 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005118 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005691 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003531 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008704 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | 0.004019 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008788 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | -0.004498 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | -0.003447 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005593 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006074 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003456 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004574 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007305 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004720 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008788 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004498 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003869 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003435 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004580 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005593 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | 0.003447 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003572 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005383 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004221 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004070 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003375 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003519 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003519 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005238 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008217 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005262 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | 0.003825 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003602 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.004815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199318 Printed all double excitations greater than 0.003300 ******************************************************************************* -------------------------- 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= 0.747060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4665958289 12.6967183715 2 0.6955342995 18.9264510547 3 0.7396623518 20.1272364410 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.763424846997538 @@ 6 2 -108.534486376423672 @@ 6 3 -108.490358324100129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2696 % Double Excitation Contribution : 6.7304 % ||T1||/||T2|| : 3.7226 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 | | 0.922750 | | 6 1 | 2 2 | 18 | | -0.266715 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126475 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.053412 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.082006 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.070123 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.055838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193152 Printed all double excitations greater than 0.051886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2114 % Double Excitation Contribution : 7.7886 % ||T1||/||T2|| : 3.4408 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 | | 0.947756 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.066945 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.094783 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.067929 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.098063 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059385 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.075031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192053 Printed all double excitations greater than 0.055816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6250 % Double Excitation Contribution : 5.3750 % ||T1||/||T2|| : 4.1958 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 | | 0.963358 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051919 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056725 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.070174 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.047473 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052623 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.056138 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050125 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194551 Printed all double excitations greater than 0.046368 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= 0.739662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466603 12.696903 2 0.695539 18.926588 3 0.739682 20.127765 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.490338906424100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2723 % Double Excitation Contribution : 6.7277 % ||T1||/||T2|| : 3.7234 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 | | 0.922766 | | 6 1 | 2 2 | 18 | | -0.266712 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126446 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.053404 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.081980 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.070114 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.055828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193155 Printed all double excitations greater than 0.051876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2161 % Double Excitation Contribution : 7.7839 % ||T1||/||T2|| : 3.4419 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 | | 0.947783 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.066932 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.094745 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.067915 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.098025 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059347 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.074989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192058 Printed all double excitations greater than 0.055799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6282 % Double Excitation Contribution : 5.3718 % ||T1||/||T2|| : 4.1971 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 | | 0.963374 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051900 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056697 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.070145 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.047463 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.052603 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.056109 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | -0.050100 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046354 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= 0.695539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466635 12.697783 2 0.695560 18.927141 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.534461032572864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2920 % Double Excitation Contribution : 6.7080 % ||T1||/||T2|| : 3.7293 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 | | 0.922876 | | 6 1 | 2 2 | 18 | | -0.266700 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126205 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.053338 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.081796 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.070034 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.055754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193176 Printed all double excitations greater than 0.051800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2488 % Double Excitation Contribution : 7.7512 % ||T1||/||T2|| : 3.4498 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 | | 0.947965 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | -0.066830 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.094469 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | -0.067804 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.097723 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.059164 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.074715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192092 Printed all double excitations greater than 0.055682 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466810 12.702538 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466810 12.702537 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.763211022663782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3870 % Double Excitation Contribution : 6.6130 % ||T1||/||T2|| : 3.7579 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 | | 0.923383 | | 6 1 | 2 2 | 18 | | -0.266696 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125010 | | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.052968 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.080939 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | -0.069608 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | -0.055393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.193274 Printed all double excitations greater than 0.051432 ******************************************************************************* -------------------------- 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= 0.741366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4146879510 11.2842331617 2 0.6871624556 18.6986415933 3 0.7346918232 19.9919814775 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.815332724923493 @@ 6 2 -108.542858220344883 @@ 6 3 -108.495328852700581 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution (+/-): 0.2777 % / 1.1455 % ||T1||/||T2|| : 8.3227 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 | | 0.933321 | | 6 1 | 2 2 | 18 | | -0.325808 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024112 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044435 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030116 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8187 % Double Excitation Contribution (+/-): 0.3044 % / 1.8768 % ||T1||/||T2|| : 6.6966 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 | | 0.948154 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032104 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.047648 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032985 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.047354 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.032098 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2176 % Double Excitation Contribution (+/-): 0.3992 % / 1.3832 % ||T1||/||T2|| : 7.4233 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 | | 0.962641 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028333 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031048 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028856 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026701 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= 0.734692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414683 11.284108 2 0.687147 18.698218 3 0.734689 19.991917 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.495331238036457 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution (+/-): 0.2777 % / 1.1455 % ||T1||/||T2|| : 8.3227 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 | | 0.933322 | | 6 1 | 2 2 | 18 | | -0.325806 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024112 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044435 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030116 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8187 % Double Excitation Contribution (+/-): 0.3044 % / 1.8769 % ||T1||/||T2|| : 6.6966 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 | | 0.948168 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032105 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.047649 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032986 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.047355 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.032099 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2177 % Double Excitation Contribution (+/-): 0.3992 % / 1.3831 % ||T1||/||T2|| : 7.4234 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 | | 0.962653 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.028334 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.031048 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.028856 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.032694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026701 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= 0.687147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414734 11.285483 2 0.687181 18.699160 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.542839176375551 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5812 % Double Excitation Contribution (+/-): 0.2769 % / 1.1419 % ||T1||/||T2|| : 8.3357 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 | | 0.933361 | | 6 1 | 2 2 | 18 | | -0.325764 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024060 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044331 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.030072 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8292 % Double Excitation Contribution (+/-): 0.3029 % / 1.8679 % ||T1||/||T2|| : 6.7131 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 | | 0.948254 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | (-) 4633 | -0.032051 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.047497 | | 6 1 2 2 | 8 22 1 1 | 64 52 | (-) 5929 | -0.032928 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.047198 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.031990 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.041093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029467 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414972 11.291952 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414972 11.291955 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.815048957303901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.2732 % / 1.1249 % ||T1||/||T2|| : 8.3979 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 | | 0.933530 | | 6 1 | 2 2 | 18 | | -0.325600 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.023823 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.043837 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | -0.029856 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023648 ******************************************************************************* -------------------------- 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= 0.747060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4665958289 12.6967183715 2 0.6955342995 18.9264510547 3 0.7396623518 20.1272364410 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.763424846997538 @@ 7 2 -108.534486376423985 @@ 7 3 -108.490358324100072 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2696 % Double Excitation Contribution : 6.7304 % ||T1||/||T2|| : 3.7226 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 | | 0.922750 | | 7 1 | 2 2 | 18 | | -0.266715 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.082006 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126475 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.053412 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.055838 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.070123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193152 Printed all double excitations greater than 0.051886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2114 % Double Excitation Contribution : 7.7886 % ||T1||/||T2|| : 3.4408 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 | | 0.947756 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.067929 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059385 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.098063 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.066945 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.094783 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.075031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192053 Printed all double excitations greater than 0.055816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6250 % Double Excitation Contribution : 5.3750 % ||T1||/||T2|| : 4.1958 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 | | 0.963358 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051919 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052623 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.056138 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050125 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.047473 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056725 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063975 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.070174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194551 Printed all double excitations greater than 0.046368 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= 0.739662 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466603 12.696903 2 0.695539 18.926588 3 0.739682 20.127765 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.490338906424043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2723 % Double Excitation Contribution : 6.7277 % ||T1||/||T2|| : 3.7234 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 | | 0.922766 | | 7 1 | 2 2 | 18 | | -0.266712 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.081980 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126446 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.053404 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.055828 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.070114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193155 Printed all double excitations greater than 0.051876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2161 % Double Excitation Contribution : 7.7839 % ||T1||/||T2|| : 3.4419 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 | | 0.947783 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.067915 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059347 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.098025 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.066932 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.094745 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.074989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192058 Printed all double excitations greater than 0.055799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6282 % Double Excitation Contribution : 5.3718 % ||T1||/||T2|| : 4.1971 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 | | 0.963374 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051900 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.052603 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.056109 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | -0.050100 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.047463 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056697 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063946 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.070145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.194554 Printed all double excitations greater than 0.046354 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= 0.695539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466635 12.697783 2 0.695560 18.927141 Converged root to diff. -0.000020 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.534461032573191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2920 % Double Excitation Contribution : 6.7080 % ||T1||/||T2|| : 3.7293 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 | | 0.922876 | | 7 1 | 2 2 | 18 | | -0.266700 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.081796 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126205 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.053338 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.055754 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.070034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193176 Printed all double excitations greater than 0.051800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2488 % Double Excitation Contribution : 7.7512 % ||T1||/||T2|| : 3.4498 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 | | 0.947965 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | -0.067804 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.059164 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.097723 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | -0.066830 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.094469 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.074715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.192092 Printed all double excitations greater than 0.055682 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466810 12.702538 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466810 12.702537 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.763211022663782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3870 % Double Excitation Contribution : 6.6130 % ||T1||/||T2|| : 3.7579 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 | | 0.923383 | | 7 1 | 2 2 | 18 | | -0.266696 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.080939 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125010 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.052968 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | -0.055393 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | -0.069608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.193274 Printed all double excitations greater than 0.051432 ******************************************************************************* -------------------------- 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= 0.741366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4146879510 11.2842331617 2 0.6871624556 18.6986415932 3 0.7346918232 19.9919814775 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.815332724923493 @@ 7 2 -108.542858220345167 @@ 7 3 -108.495328852700538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution (+/-): 0.2777 % / 1.1455 % ||T1||/||T2|| : 8.3227 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 | | 0.933321 | | 7 1 | 2 2 | 18 | | -0.325808 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024384 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044435 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024112 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8187 % Double Excitation Contribution (+/-): 0.3044 % / 1.8768 % ||T1||/||T2|| : 6.6966 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 | | 0.948154 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032985 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.047354 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032104 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.047648 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.032098 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2176 % Double Excitation Contribution (+/-): 0.3992 % / 1.3832 % ||T1||/||T2|| : 7.4233 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 | | 0.962641 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031048 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028856 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028333 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026701 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= 0.734692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414683 11.284108 2 0.687147 18.698218 3 0.734689 19.991917 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.495331238036400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution (+/-): 0.2777 % / 1.1455 % ||T1||/||T2|| : 8.3227 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 | | 0.933322 | | 7 1 | 2 2 | 18 | | -0.325806 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024384 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044435 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024112 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8187 % Double Excitation Contribution (+/-): 0.3044 % / 1.8769 % ||T1||/||T2|| : 6.6966 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 | | 0.948168 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032986 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.047355 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032105 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.047649 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.032099 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197807 Printed all double excitations greater than 0.029539 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2177 % Double Excitation Contribution (+/-): 0.3992 % / 1.3831 % ||T1||/||T2|| : 7.4234 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 | | 0.962653 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.031048 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.028856 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.028334 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.032694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198210 Printed all double excitations greater than 0.026701 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= 0.687147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414734 11.285483 2 0.687181 18.699160 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.542839176375836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5812 % Double Excitation Contribution (+/-): 0.2769 % / 1.1419 % ||T1||/||T2|| : 8.3357 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 | | 0.933361 | | 7 1 | 2 2 | 18 | | -0.325764 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024323 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044331 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024060 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.030072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198576 Printed all double excitations greater than 0.023822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8292 % Double Excitation Contribution (+/-): 0.3029 % / 1.8679 % ||T1||/||T2|| : 6.7131 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 | | 0.948254 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | (-) 4633 | -0.032928 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.047198 | | 6 1 2 3 | 8 14 1 1 | 64 52 | (-) 5929 | -0.032051 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.047497 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.031990 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.041093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.197817 Printed all double excitations greater than 0.029467 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414972 11.291952 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.414972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.414972 11.291955 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.815048957303901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6019 % Double Excitation Contribution (+/-): 0.2732 % / 1.1249 % ||T1||/||T2|| : 8.3979 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 | | 0.933530 | | 7 1 | 2 2 | 18 | | -0.325600 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024032 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.043837 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.023823 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | -0.029856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023648 ******************************************************************************* -------------------------- 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= 0.945753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5459232928 14.8553284697 2 0.5554746771 15.1152348575 3 0.9378200532 25.5193817880 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.684097383112714 @@ 8 2 -108.674545998817479 @@ 8 3 -108.292200622697337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2222 % Double Excitation Contribution : 2.7778 % ||T1||/||T2|| : 5.9161 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 | | 0.657501 | | 6 3 | 2 1 | 34 | | -0.227257 | | 7 2 | 1 1 | 17 | | -0.657501 | | 7 2 | 2 1 | 18 | | 0.227257 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009005 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008285 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012029 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007404 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008980 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006823 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010064 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009328 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007495 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006821 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015563 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007226 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010064 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008553 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010973 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007713 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008546 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007695 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007404 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008980 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006823 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010064 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010973 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007713 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009328 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007495 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006821 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008546 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007695 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009005 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008285 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012029 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015563 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007226 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010064 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008553 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007675 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007496 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016716 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012599 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007644 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007226 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017885 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007226 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.008152 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.009610 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016716 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012599 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007644 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.008680 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009828 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012155 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007835 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017885 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008152 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006927 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006927 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007156 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007156 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018118 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009160 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018118 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009160 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011312 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006709 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011312 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006709 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008889 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006845 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007675 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007496 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007644 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017885 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007226 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017885 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007226 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008152 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.009610 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016716 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012599 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.008680 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016716 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012599 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009828 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012155 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007644 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007835 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.008152 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018118 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009160 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006709 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006927 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007156 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006927 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018118 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009160 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007156 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011312 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006709 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011312 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008889 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006845 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009005 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008285 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010064 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010451 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014638 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009691 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.006960 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006711 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009844 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006912 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008352 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015701 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012029 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010405 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.009771 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010064 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007197 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012492 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.012723 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010973 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.013047 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006720 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008613 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008175 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007713 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.022064 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016274 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009005 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008285 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.006960 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010064 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007197 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.022064 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016274 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006912 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006711 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008352 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015701 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012029 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010405 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.009771 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010064 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010451 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012492 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012723 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010973 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.013047 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006720 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008613 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008175 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007713 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014638 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009691 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.006667 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8510 % Double Excitation Contribution : 4.1490 % ||T1||/||T2|| : 4.8065 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 | | 0.658556 | | 6 3 | 2 1 | 34 | | -0.209484 | | 7 2 | 1 1 | 17 | | 0.658556 | | 7 2 | 2 1 | 18 | | -0.209484 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067606 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195807 Printed all double excitations greater than 0.040738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2198 % Double Excitation Contribution : 6.7802 % ||T1||/||T2|| : 3.7079 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 | | -0.216296 | | 6 3 | 2 1 | 34 | | -0.641609 | | 7 2 | 1 1 | 17 | | 0.216361 | | 7 2 | 2 1 | 18 | | 0.641817 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063772 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.063753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.193101 Printed all double excitations greater than 0.052078 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= 0.937820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.545941 14.855810 2 0.555501 15.115953 3 0.937847 25.520125 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.292173293059534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2226 % Double Excitation Contribution : 2.7774 % ||T1||/||T2|| : 5.9165 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 | | 0.657502 | | 6 3 | 2 1 | 34 | | -0.227260 | | 7 2 | 1 1 | 17 | | -0.657501 | | 7 2 | 2 1 | 18 | | 0.227260 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009005 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008284 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.012029 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007408 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008980 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006823 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010064 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009328 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007495 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006821 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015563 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007226 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010064 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008553 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010973 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007713 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008546 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007695 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007408 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008980 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006823 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010064 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010973 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007713 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009328 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007495 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006821 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008546 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007695 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009005 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008284 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.012029 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015563 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007226 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010064 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008553 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007675 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007496 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016715 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012599 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007645 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007226 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017885 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007226 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.008153 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.009605 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016715 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012599 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007645 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.008674 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009828 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012154 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007835 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017885 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008153 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006927 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006927 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007156 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007156 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018118 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009161 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018118 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009161 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011312 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006709 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011312 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006709 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008889 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006845 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007675 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007496 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007645 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017885 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007226 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017885 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007226 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008153 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.009605 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016715 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012599 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.008674 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016715 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012599 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009828 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012154 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007645 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007835 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.008153 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018118 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009161 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006709 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006927 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007156 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006927 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018118 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009161 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007156 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011312 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006709 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011312 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008889 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006845 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009005 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008284 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010064 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010451 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014630 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009690 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.006958 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006710 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009839 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006910 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008344 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015695 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.012029 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010404 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.009769 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010064 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007197 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012485 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.012721 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010973 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.013043 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006719 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008610 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008174 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007713 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.022056 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016274 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009005 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008284 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.006958 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010064 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007197 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.022056 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016274 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006910 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006710 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008344 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015695 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.012029 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010404 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.009769 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010064 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010451 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012485 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012721 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010973 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.013043 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006719 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008610 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008174 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007713 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014630 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009690 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197203 Printed all double excitations greater than 0.006666 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8530 % Double Excitation Contribution : 4.1470 % ||T1||/||T2|| : 4.8077 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 | | 0.658568 | | 6 3 | 2 1 | 34 | | -0.209471 | | 7 2 | 1 1 | 17 | | 0.658568 | | 7 2 | 2 1 | 18 | | -0.209471 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067570 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.195809 Printed all double excitations greater than 0.040728 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2251 % Double Excitation Contribution : 6.7749 % ||T1||/||T2|| : 3.7095 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 | | -0.216300 | | 6 3 | 2 1 | 34 | | -0.641629 | | 7 2 | 1 1 | 17 | | 0.216364 | | 7 2 | 2 1 | 18 | | 0.641837 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | -0.063739 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.063720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.193106 Printed all double excitations greater than 0.052057 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= 0.555501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546798 14.879142 2 0.556613 15.146215 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= 0.556613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546796 14.879089 2 0.556611 15.146144 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.673410095270370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2552 % Double Excitation Contribution : 2.7448 % ||T1||/||T2|| : 5.9525 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 | | 0.657586 | | 6 3 | 2 1 | 34 | | -0.227357 | | 7 2 | 1 1 | 17 | | -0.657586 | | 7 2 | 2 1 | 18 | | 0.227357 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008962 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008272 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011911 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007389 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008957 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006831 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010051 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009305 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007486 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006821 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015484 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007216 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010051 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008557 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010911 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007696 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008513 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007689 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007389 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008957 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006831 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010051 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010911 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007696 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009305 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007486 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006821 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008513 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007689 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008962 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008272 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011911 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015484 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007216 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010051 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008557 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007665 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007492 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016628 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012584 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007627 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007222 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017710 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007222 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.008102 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.009414 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016628 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012584 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007627 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.008505 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009741 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012080 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007769 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017710 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008102 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006894 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006894 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007132 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007132 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018006 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009124 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018006 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009124 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011293 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006701 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011293 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006701 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008835 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006840 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007665 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007492 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007627 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017710 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007222 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017710 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007222 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008102 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.009414 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016628 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012584 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.008505 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016628 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012584 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009741 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012080 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007627 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007769 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.008102 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018006 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009124 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006701 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006894 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007132 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006894 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018006 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009124 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007132 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011293 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006701 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011293 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008835 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006840 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008962 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008272 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010051 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010478 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014191 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009671 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.006840 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006689 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009730 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006893 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008126 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015297 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011911 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010294 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.009699 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010051 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007237 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012185 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.012599 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010911 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.012839 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006686 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008499 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008141 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007696 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.021562 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016199 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008962 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008272 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.006840 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010051 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007237 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.021562 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016199 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006893 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006689 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008126 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015297 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011911 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010294 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.009699 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010051 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010478 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012185 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012599 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010911 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.012839 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006686 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008499 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008141 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007696 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014191 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009671 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.006627 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9493 % Double Excitation Contribution : 4.0507 % ||T1||/||T2|| : 4.8669 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 | | 0.658883 | | 6 3 | 2 1 | 34 | | -0.209622 | | 7 2 | 1 1 | 17 | | 0.658883 | | 7 2 | 2 1 | 18 | | -0.209622 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.065673 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.065673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.195907 Printed all double excitations greater than 0.040253 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.546796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.546816 14.879622 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.683204607364218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2557 % Double Excitation Contribution : 2.7443 % ||T1||/||T2|| : 5.9531 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 | | 0.657585 | | 6 3 | 2 1 | 34 | | -0.227368 | | 7 2 | 1 1 | 17 | | -0.657585 | | 7 2 | 2 1 | 18 | | 0.227368 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008961 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008271 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011911 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007393 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.008954 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.006831 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010051 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.009305 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007486 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | 0.006822 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.015482 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.007215 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010051 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008558 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010911 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007696 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008512 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007689 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007393 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.008954 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.006831 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010051 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010911 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007696 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.009305 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007486 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | -0.006822 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.008512 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007689 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008961 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008271 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011911 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.015482 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.007215 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010051 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008558 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007665 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007492 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016625 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012584 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | -0.007627 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007222 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017709 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | 0.007222 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | -0.008104 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.009411 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016625 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012584 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | -0.007627 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | -0.008504 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009740 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.012077 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.007768 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017709 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | -0.008104 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006893 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006893 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | 0.007131 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | 0.007131 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018005 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | 0.009126 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018005 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | 0.009126 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011293 | | 6 1 1 3 | 12 23 2 1 | 28 61 | 11218 | 0.006701 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011293 | | 2 1 5 3 | 4 1 1 1 | 72 39 | 9436 | 0.006701 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008835 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006841 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007665 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007492 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.007627 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017709 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | 0.007222 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017709 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007222 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | 0.008104 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | -0.009411 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016625 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012584 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.008504 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016625 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012584 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009740 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.012077 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.007627 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.007768 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | -0.008104 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018005 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | -0.009126 | | 7 1 1 2 | 1 4 1 1 | 1 34 | 15673 | -0.006701 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006893 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | 0.007131 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006893 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018005 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | 0.009126 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | -0.007131 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011293 | | 5 1 3 2 | 16 17 1 1 | 56 47 | 16807 | 0.006701 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011293 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008835 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006841 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008961 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008271 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010051 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010479 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.014184 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009669 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.006836 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006688 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.009722 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006891 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.008121 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | 0.015292 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011911 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | -0.010292 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.009695 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010051 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007238 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.012180 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.012596 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010911 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.012834 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | -0.006684 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.008495 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.008140 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007696 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.021555 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016196 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008961 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008271 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.006836 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010051 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007238 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.021555 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016196 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006891 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006688 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | -0.008121 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.015292 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011911 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | 0.010292 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.009695 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010051 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010479 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.012180 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.012596 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010911 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.012834 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.006684 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.008495 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.008140 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007696 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.014184 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009669 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.009722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.006626 ******************************************************************************* -------------------------- 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= 0.932407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5119105685 13.9297951596 2 0.5399818186 14.6936527336 3 0.9142756755 24.8787066802 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.718110107455004 @@ 8 2 -108.690038857272413 @@ 8 3 -108.315745000403922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2681 % Double Excitation Contribution (+/-): 0.1400 % / 0.5919 % ||T1||/||T2|| : 11.6462 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 | | 0.654123 | | 6 3 | 2 1 | 34 | | -0.252097 | | 7 2 | 1 1 | 17 | | 0.654123 | | 7 2 | 2 1 | 18 | | -0.252097 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003450 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004405 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004161 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003906 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004211 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004109 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005640 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004437 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004405 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004161 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003547 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003906 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004211 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003450 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007272 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004109 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005640 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006420 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004437 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003758 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003766 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008431 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006367 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004131 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003655 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004018 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003524 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003704 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003808 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004650 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004595 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004146 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005061 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005933 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003833 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008697 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004123 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003858 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006830 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.005058 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003537 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003646 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005147 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007827 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004912 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003556 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003843 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004796 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008689 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004434 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005567 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004085 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003758 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003766 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008697 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003655 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004123 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003808 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004650 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004595 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004146 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008431 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006367 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005061 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005933 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004131 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003833 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004018 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003524 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003704 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008689 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004434 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003537 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003646 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005147 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007827 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004912 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003556 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003843 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004796 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005567 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003858 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006830 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.005058 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004085 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003920 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004633 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003911 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004144 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004139 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004164 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006842 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004632 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004610 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004169 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004440 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007237 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005972 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005017 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003992 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004457 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005129 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003474 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005481 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005956 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005562 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004159 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006485 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004268 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003998 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003839 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011744 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006374 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003920 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004633 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003911 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004144 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006420 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005129 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003474 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011744 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006374 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004139 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004169 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004440 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007237 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005972 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005017 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003992 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004457 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004164 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005481 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005956 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005562 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004159 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006485 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004268 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003998 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003839 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007272 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006842 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004632 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004610 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.003422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7488 % Double Excitation Contribution (+/-): 0.1746 % / 1.0766 % ||T1||/||T2|| : 8.8839 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 | | -0.661680 | | 6 3 | 2 1 | 34 | | 0.231612 | | 7 2 | 1 1 | 17 | | 0.661680 | | 7 2 | 2 1 | 18 | | -0.231612 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034713 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198745 Printed all double excitations greater than 0.022371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.5515 % Double Excitation Contribution (+/-): 0.9622 % / 77.4863 % ||T1||/||T2|| : 0.5241 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 | | 0.322226 | | 6 3 | 2 1 | 34 | | -0.197010 | | 7 2 | 2 1 | 18 | | -0.196963 | | 8 1 | 1 2 | 9 | | -0.123718 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.200358 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.552014 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.178869 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.200356 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.552013 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.178867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.092847 Printed all double excitations greater than 0.177142 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= 0.914276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511933 13.930403 2 0.540041 14.695250 3 0.914716 24.890700 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= 0.914716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511932 13.930389 2 0.540040 14.695227 3 0.914708 24.890474 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.315312572696996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2682 % Double Excitation Contribution (+/-): 0.1400 % / 0.5919 % ||T1||/||T2|| : 11.6465 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 | | 0.654124 | | 6 3 | 2 1 | 34 | | -0.252093 | | 7 2 | 1 1 | 17 | | 0.654124 | | 7 2 | 2 1 | 18 | | -0.252093 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003450 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004405 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004161 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003906 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004211 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004109 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005639 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004437 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004405 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004161 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003547 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003906 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004211 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003450 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007271 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004109 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005639 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006420 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004437 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003758 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003766 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008431 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006367 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004131 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003655 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004018 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003524 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003704 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003809 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004650 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004595 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004144 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005059 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005933 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003833 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008696 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004122 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003857 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006830 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.005058 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003537 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003646 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005146 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007827 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004912 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003556 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003843 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004796 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008689 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004434 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005567 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004084 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003758 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003766 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008696 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003655 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004122 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003809 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004650 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004595 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004144 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008431 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006367 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005059 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005933 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004131 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003833 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004018 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003524 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003704 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008689 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004434 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003537 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003646 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005146 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007827 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004912 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003556 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003843 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004796 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005567 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003857 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006830 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.005058 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004084 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003920 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004633 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003911 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004144 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004139 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004164 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006841 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004632 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004610 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004169 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004440 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007235 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005972 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.005016 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003992 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004457 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005129 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003474 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005480 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005956 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005561 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004159 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006484 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004268 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003998 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003839 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011743 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006374 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003920 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004633 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003911 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004144 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006420 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005129 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003474 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011743 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006374 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004139 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004169 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004440 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007235 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005972 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.005016 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003992 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004457 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004164 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005480 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005956 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005561 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004159 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006484 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004268 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003998 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003839 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007271 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006841 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004632 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004610 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199267 Printed all double excitations greater than 0.003422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.1744 % / 1.0754 % ||T1||/||T2|| : 8.8887 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 | | -0.661687 | | 6 3 | 2 1 | 34 | | 0.231606 | | 7 2 | 1 1 | 17 | | 0.661687 | | 7 2 | 2 1 | 18 | | -0.231606 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.034674 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.034674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2255 % Double Excitation Contribution (+/-): 0.9552 % / 76.8193 % ||T1||/||T2|| : 0.5346 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 | | 0.322626 | | 6 3 | 2 1 | 34 | | -0.203908 | | 7 2 | 2 1 | 18 | | -0.203940 | | 8 1 | 1 2 | 9 | | -0.123257 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.199783 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.549512 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.177885 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.199783 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.549512 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.177886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.094288 Printed all double excitations greater than 0.176380 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= 0.540040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512588 13.948228 2 0.541131 14.724915 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= 0.541131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512587 13.948198 2 0.541129 14.724871 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.688891610626513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2784 % Double Excitation Contribution (+/-): 0.1375 % / 0.5842 % ||T1||/||T2|| : 11.7292 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 | | 0.654096 | | 6 3 | 2 1 | 34 | | -0.252210 | | 7 2 | 1 1 | 17 | | 0.654096 | | 7 2 | 2 1 | 18 | | -0.252210 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003428 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004397 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004134 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003897 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004199 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004078 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005610 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004423 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004397 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004134 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003531 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003897 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004199 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003428 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007081 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004078 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005610 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006361 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004423 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003752 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003763 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008379 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006357 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004117 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003651 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003963 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003465 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003664 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003724 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004621 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004589 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004069 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005017 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005894 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003806 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008602 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004092 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003743 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006726 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.005003 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003518 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003633 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005091 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007766 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004885 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003526 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003817 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004776 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008625 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004410 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005555 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004060 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003752 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003763 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008602 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003651 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004092 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003724 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004621 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004589 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004069 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008379 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006357 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005017 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005894 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004117 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003806 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003963 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003465 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003664 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008625 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004410 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003518 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003633 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005091 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007766 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004885 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003526 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003817 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004776 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005555 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003743 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006726 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.005003 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004060 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003896 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004606 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003896 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004136 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004091 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004176 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006651 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004611 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004552 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004041 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004292 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007058 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005905 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004966 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003961 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004427 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005121 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003487 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005356 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005904 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005523 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004078 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006382 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004208 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003981 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003830 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011501 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006342 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003896 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004606 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003896 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004136 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006361 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005121 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003487 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011501 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006342 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004091 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004041 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004292 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007058 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005905 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.004966 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003961 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004427 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004176 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005356 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005904 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005523 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004078 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006382 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004208 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003981 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003830 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007081 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006651 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004611 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004552 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.003398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7804 % Double Excitation Contribution (+/-): 0.1715 % / 1.0482 % ||T1||/||T2|| : 8.9995 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 | | -0.661756 | | 6 3 | 2 1 | 34 | | 0.231724 | | 7 2 | 1 1 | 17 | | 0.661756 | | 7 2 | 2 1 | 18 | | -0.231724 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.033670 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.033670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198777 Printed all double excitations greater than 0.022087 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512615 13.948971 Converged root to diff. -0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.717405424283882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2784 % Double Excitation Contribution (+/-): 0.1375 % / 0.5842 % ||T1||/||T2|| : 11.7292 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 | | 0.654096 | | 6 3 | 2 1 | 34 | | -0.252210 | | 7 2 | 1 1 | 17 | | 0.654096 | | 7 2 | 2 1 | 18 | | -0.252210 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003428 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.004397 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | -0.004134 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003897 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004199 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004078 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.005610 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | -0.004423 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.004397 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004134 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003531 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003897 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004199 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003428 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007081 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004078 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.005610 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.006361 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004423 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003752 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003763 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008379 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006357 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | 0.004117 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003651 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003963 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003465 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | -0.003664 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.003724 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004621 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004589 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.004069 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005017 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005894 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.003806 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008602 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | 0.004092 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003743 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006726 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.005003 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003518 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | 0.003633 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.005091 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.007766 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | -0.004885 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003526 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003817 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004776 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008625 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | -0.004410 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005555 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004060 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003752 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003763 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008602 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003651 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | 0.004092 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.003724 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004621 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004589 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.004069 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008379 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006357 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005017 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005894 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | 0.004117 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.003806 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003963 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003465 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | -0.003664 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008625 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | -0.004410 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003518 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | -0.003633 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.005091 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.007766 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | -0.004885 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003526 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | 0.003817 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004776 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005555 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003743 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006726 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.005003 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004060 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003896 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004606 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003896 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004136 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.004091 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004176 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.006651 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004611 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.004552 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | -0.004041 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.004292 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.007058 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005905 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.004966 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003961 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.004427 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005121 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003487 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.005356 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005904 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005523 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.004078 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.006382 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004208 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003981 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003830 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.011501 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006342 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003896 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004606 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | -0.003896 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004136 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.006361 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005121 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003487 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.011501 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006342 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.004091 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | -0.004041 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.004292 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.007058 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005905 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | -0.004966 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003961 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.004427 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004176 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.005356 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005904 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005523 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.004078 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.006382 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004208 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003981 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003830 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007081 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.006651 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004611 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.004552 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199277 Printed all double excitations greater than 0.003398 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8507350108 Total MP2 energy: -109.2100538317 Total CC2 energy: -109.2128830711 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6157655 | 16.75583 | 135144.911 | 95.31 | | ^1Ag | 2 | 0.6789800 | 18.47599 | 149018.890 | 96.06 | | ^1Ag | 3 | 0.7148798 | 19.45287 | 156897.985 | 94.32 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5669066 | 15.42631 | 124421.613 | 98.84 | | ^3Ag | 2 | 0.6511089 | 17.71757 | 142901.888 | 98.65 | | ^3Ag | 3 | 0.7084990 | 19.27924 | 155497.554 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5712818 | 15.54537 | 125381.870 | 95.21 | | ^1B3u | 2 | 0.6361463 | 17.31042 | 139617.972 | 95.55 | | ^1B3u | 3 | 0.7155132 | 19.47010 | 157036.990 | 96.84 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4769465 | 12.97837 | 104677.651 | 98.94 | | ^3B3u | 2 | 0.6248787 | 17.00382 | 137145.027 | 98.60 | | ^3B3u | 3 | 0.7056820 | 19.20258 | 154879.294 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5712818 | 15.54537 | 125381.870 | 95.21 | | ^1B2u | 2 | 0.6361463 | 17.31042 | 139617.972 | 95.55 | | ^1B2u | 3 | 0.7155132 | 19.47010 | 157036.990 | 96.84 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4769465 | 12.97837 | 104677.651 | 98.94 | | ^3B2u | 2 | 0.6248787 | 17.00382 | 137145.027 | 98.60 | | ^3B2u | 3 | 0.7056820 | 19.20258 | 154879.294 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7540109 | 20.51768 | 165486.268 | 97.00 | | ^1B1g | 2 | 0.7585979 | 20.64250 | 166492.997 | 97.11 | | ^1B1g | 3 | 0.9880959 | 26.88746 | 216861.976 | 95.78 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7460092 | 20.29994 | 163730.089 | 99.10 | | ^3B1g | 2 | 0.7594516 | 20.66573 | 166680.348 | 99.02 | | ^3B1g | 3 | 0.9766566 | 26.57618 | 214351.351 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5698182 | 15.50554 | 125060.628 | 97.77 | | ^1B1u | 2 | 0.6079974 | 16.54445 | 133439.995 | 95.79 | | ^1B1u | 3 | 0.6466842 | 17.59717 | 141930.773 | 94.76 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4819560 | 13.11469 | 105777.109 | 99.50 | | ^3B1u | 2 | 0.5210877 | 14.17952 | 114365.539 | 99.47 | | ^3B1u | 3 | 0.5871244 | 15.97647 | 128858.910 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4703983 | 12.80019 | 103240.497 | 95.95 | | ^1B2g | 2 | 0.6964910 | 18.95249 | 152862.113 | 95.33 | | ^1B2g | 3 | 0.7504944 | 20.42199 | 164714.477 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4184009 | 11.38527 | 91828.388 | 99.02 | | ^3B2g | 2 | 0.6897849 | 18.77000 | 151390.292 | 98.59 | | ^3B2g | 3 | 0.7449268 | 20.27049 | 163492.529 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4703983 | 12.80019 | 103240.497 | 95.95 | | ^1B3g | 2 | 0.6964910 | 18.95249 | 152862.113 | 95.33 | | ^1B3g | 3 | 0.7504944 | 20.42199 | 164714.477 | 96.50 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4184009 | 11.38527 | 91828.388 | 99.02 | | ^3B3g | 2 | 0.6897849 | 18.77000 | 151390.292 | 98.59 | | ^3B3g | 3 | 0.7449268 | 20.27049 | 163492.529 | 98.77 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5557547 | 15.12286 | 121974.063 | 98.08 | | ^1Au | 2 | 0.5698183 | 15.50554 | 125060.657 | 97.77 | | ^1Au | 3 | 0.9519245 | 25.90318 | 208923.266 | 96.53 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5210883 | 14.17953 | 114365.659 | 99.47 | | ^3Au | 2 | 0.5556233 | 15.11928 | 121945.210 | 99.30 | | ^3Au | 3 | 0.9392465 | 25.55820 | 206140.784 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5971175441 2 ^1Ag -108.5339030410 3 ^1Ag -108.4980032439 1 ^3Ag -108.6459764828 2 ^3Ag -108.5617741555 3 ^3Ag -108.5043840792 1 ^1B3u -108.6416012305 2 ^1B3u -108.5767367777 3 ^1B3u -108.4973698933 1 ^3B3u -108.7359365942 2 ^3B3u -108.5880043446 3 ^3B3u -108.5072010793 1 ^1B2u -108.6416012305 2 ^1B2u -108.5767367777 3 ^1B2u -108.4973698933 1 ^3B2u -108.7359365942 2 ^3B2u -108.5880043446 3 ^3B2u -108.5072010793 1 ^1B1g -108.4588721472 2 ^1B1g -108.4542851526 3 ^1B1g -108.2247871939 1 ^3B1g -108.4668738884 2 ^3B1g -108.4534315195 3 ^3B1g -108.2362264429 1 ^1B1u -108.6430649171 2 ^1B1u -108.6048857124 3 ^1B1u -108.5661988817 1 ^3B1u -108.7309270955 2 ^3B1u -108.6917953314 3 ^3B1u -108.6257586695 1 ^1B2g -108.7424847501 2 ^1B2g -108.5163920302 3 ^1B2g -108.4623886880 1 ^3B2g -108.7944821470 2 ^3B2g -108.5230981413 3 ^3B2g -108.4679562924 1 ^1B3g -108.7424847501 2 ^1B3g -108.5163920302 3 ^1B3g -108.4623886880 1 ^3B3g -108.7944821470 2 ^3B3g -108.5230981413 3 ^3B3g -108.4679562924 1 ^1Au -108.6571283435 2 ^1Au -108.6430647858 3 ^1Au -108.2609586189 1 ^3Au -108.6917947835 2 ^3Au -108.6572598086 3 ^3Au -108.2736365407 Total SCF energy: -108.8507350108 Total RSTAR energy: -109.2128830711 Total CCSD energy: -109.2154321009 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6193134 | 16.85238 | 135923.586 | 94.64 | | ^1Ag | 2 | 0.6770518 | 18.42352 | 148595.701 | 94.79 | | ^1Ag | 3 | 0.7244896 | 19.71437 | 159007.089 | 93.77 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5670149 | 15.42926 | 124445.374 | 98.75 | | ^3Ag | 2 | 0.6517563 | 17.73519 | 143043.968 | 98.50 | | ^3Ag | 3 | 0.7184706 | 19.55058 | 157686.073 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5647103 | 15.36655 | 123939.582 | 92.54 | | ^1B3u | 2 | 0.6379619 | 17.35983 | 140016.460 | 94.81 | | ^1B3u | 3 | 0.7102121 | 19.32586 | 155873.546 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4734728 | 12.88385 | 103915.265 | 98.66 | | ^3B3u | 2 | 0.6256676 | 17.02528 | 137318.168 | 98.50 | | ^3B3u | 3 | 0.6994308 | 19.03248 | 153507.310 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5647103 | 15.36655 | 123939.582 | 92.54 | | ^1B2u | 2 | 0.6379619 | 17.35983 | 140016.460 | 94.81 | | ^1B2u | 3 | 0.7102121 | 19.32586 | 155873.546 | 96.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4734728 | 12.88385 | 103915.265 | 98.66 | | ^3B2u | 2 | 0.6256676 | 17.02528 | 137318.168 | 98.50 | | ^3B2u | 3 | 0.6994308 | 19.03248 | 153507.310 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7470652 | 20.32868 | 163961.849 | 96.13 | | ^1B1g | 2 | 0.7514118 | 20.44696 | 164915.826 | 96.22 | | ^1B1g | 3 | 0.9684902 | 26.35396 | 212559.035 | 70.90 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7390834 | 20.11148 | 162210.050 | 98.89 | | ^3B1g | 2 | 0.7521935 | 20.46823 | 165087.400 | 98.79 | | ^3B1g | 3 | 0.9730485 | 26.47800 | 213559.451 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5607857 | 15.25975 | 123078.227 | 96.58 | | ^1B1u | 2 | 0.6090284 | 16.57250 | 133666.273 | 95.08 | | ^1B1u | 3 | 0.6500165 | 17.68785 | 142662.137 | 93.66 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4726827 | 12.86235 | 103741.852 | 99.40 | | ^3B1u | 2 | 0.5140301 | 13.98747 | 112816.557 | 99.36 | | ^3B1u | 3 | 0.5868848 | 15.96995 | 128806.317 | 98.83 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4685258 | 12.74924 | 102829.537 | 94.66 | | ^1B2g | 2 | 0.6968189 | 18.96141 | 152934.064 | 94.08 | | ^1B2g | 3 | 0.7470599 | 20.32854 | 163960.705 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4164493 | 11.33216 | 91400.051 | 98.85 | | ^3B2g | 2 | 0.6881871 | 18.72652 | 151039.616 | 98.33 | | ^3B2g | 3 | 0.7413660 | 20.17360 | 162711.039 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4685258 | 12.74924 | 102829.537 | 94.66 | | ^1B3g | 2 | 0.6968189 | 18.96141 | 152934.064 | 94.08 | | ^1B3g | 3 | 0.7470599 | 20.32854 | 163960.705 | 95.82 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4164493 | 11.33216 | 91400.051 | 98.85 | | ^3B3g | 2 | 0.6881871 | 18.72652 | 151039.616 | 98.33 | | ^3B3g | 3 | 0.7413660 | 20.17360 | 162711.039 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5498389 | 14.96188 | 120675.689 | 97.54 | | ^1Au | 2 | 0.5607857 | 15.25975 | 123078.227 | 96.58 | | ^1Au | 3 | 0.9457529 | 25.73525 | 207568.774 | 95.18 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5140305 | 13.98748 | 112816.658 | 99.36 | | ^3Au | 2 | 0.5454168 | 14.84155 | 119705.154 | 98.99 | | ^3Au | 3 | 0.9324075 | 25.37210 | 204639.790 | 98.45 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5961186670 2 ^1Ag -108.5383802651 3 ^1Ag -108.4909424885 1 ^3Ag -108.6484172493 2 ^3Ag -108.5636758228 3 ^3Ag -108.4969614797 1 ^1B3u -108.6507218081 2 ^1B3u -108.5774701627 3 ^1B3u -108.5052199609 1 ^3B3u -108.7419593107 2 ^3B3u -108.5897644869 3 ^3B3u -108.5160013258 1 ^1B2u -108.6507218081 2 ^1B2u -108.5774701627 3 ^1B2u -108.5052199609 1 ^3B2u -108.7419593107 2 ^3B2u -108.5897644869 3 ^3B2u -108.5160013258 1 ^1B1g -108.4683669429 2 ^1B1g -108.4640203009 3 ^1B1g -108.2469418666 1 ^3B1g -108.4763487263 2 ^3B1g -108.4632385537 3 ^3B1g -108.2423836346 1 ^1B1u -108.6546464300 2 ^1B1u -108.6064037434 3 ^1B1u -108.5654155700 1 ^3B1u -108.7427494394 2 ^3B1u -108.7014020391 3 ^3B1u -108.6285473310 1 ^1B2g -108.7469062510 2 ^1B2g -108.5186132267 3 ^1B2g -108.4683721535 1 ^3B2g -108.7989828240 2 ^3B2g -108.5272449673 3 ^3B2g -108.4740660517 1 ^1B3g -108.7469062510 2 ^1B3g -108.5186132267 3 ^1B3g -108.4683721535 1 ^3B3g -108.7989828240 2 ^3B3g -108.5272449673 3 ^3B3g -108.4740660517 1 ^1Au -108.6655932021 2 ^1Au -108.6546464301 3 ^1Au -108.2696791686 1 ^3Au -108.7014015785 2 ^3Au -108.6700152836 3 ^3Au -108.2830246049 Total SCF energy: -108.8507350108 Total RSTAR energy: -109.2154321009 Total CC3 energy: -109.2300206759 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6156380 | 16.75236 | 135116.932 | 93.06 | | ^1Ag | 2 | 0.6744980 | 18.35402 | 148035.202 | 93.47 | | ^1Ag | 3 | 0.7212911 | 19.62733 | 158305.099 | 91.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5642774 | 15.35477 | 123844.577 | 98.43 | | ^3Ag | 2 | 0.6499490 | 17.68601 | 142647.313 | 98.07 | | ^3Ag | 3 | 0.7151060 | 19.45902 | 156947.620 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5620517 | 15.29421 | 123356.099 | 90.11 | | ^1B3u | 2 | 0.6352118 | 17.28499 | 139412.872 | 93.35 | | ^1B3u | 3 | 0.7031614 | 19.13399 | 154326.081 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4730679 | 12.87283 | 103826.393 | 98.31 | | ^3B3u | 2 | 0.6236078 | 16.96923 | 136866.101 | 98.08 | | ^3B3u | 3 | 0.6933164 | 18.86610 | 152165.369 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5620517 | 15.29421 | 123356.099 | 90.11 | | ^1B2u | 2 | 0.6352118 | 17.28499 | 139412.872 | 93.35 | | ^1B2u | 3 | 0.7031614 | 19.13399 | 154326.081 | 95.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4730679 | 12.87283 | 103826.393 | 98.31 | | ^3B2u | 2 | 0.6236078 | 16.96923 | 136866.101 | 98.08 | | ^3B2u | 3 | 0.6933164 | 18.86610 | 152165.369 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7408022 | 20.15825 | 162587.290 | 95.16 | | ^1B1g | 2 | 0.7450006 | 20.27250 | 163508.730 | 95.19 | | ^1B1g | 3 | 0.8968957 | 24.40577 | 196845.843 | 8.38 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7332734 | 19.95339 | 160934.915 | 98.58 | | ^3B1g | 2 | 0.7459802 | 20.29915 | 163723.718 | 98.45 | | ^3B1g | 3 | 0.8797072 | 23.93805 | 193073.415 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5566102 | 15.14613 | 122161.818 | 95.95 | | ^1B1u | 2 | 0.6055534 | 16.47795 | 132903.611 | 93.94 | | ^1B1u | 3 | 0.6462419 | 17.58514 | 141833.711 | 91.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4723961 | 12.85455 | 103678.966 | 99.32 | | ^3B1u | 2 | 0.5126306 | 13.94939 | 112509.415 | 99.28 | | ^3B1u | 3 | 0.5841067 | 15.89435 | 128196.604 | 98.52 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4668097 | 12.70254 | 102452.876 | 93.39 | | ^1B2g | 2 | 0.6955596 | 18.92714 | 152657.695 | 92.25 | | ^1B2g | 3 | 0.7396818 | 20.12776 | 162341.382 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4149717 | 11.29195 | 91075.764 | 98.60 | | ^3B2g | 2 | 0.6871815 | 18.69916 | 150818.905 | 97.83 | | ^3B2g | 3 | 0.7346894 | 19.99192 | 161245.692 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4668097 | 12.70254 | 102452.876 | 93.39 | | ^1B3g | 2 | 0.6955596 | 18.92714 | 152657.695 | 92.25 | | ^1B3g | 3 | 0.7396818 | 20.12776 | 162341.382 | 94.63 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4149717 | 11.29195 | 91075.764 | 98.60 | | ^3B3g | 2 | 0.6871815 | 18.69916 | 150818.905 | 97.83 | | ^3B3g | 3 | 0.7346894 | 19.99192 | 161245.692 | 98.22 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5468161 | 14.87962 | 120012.254 | 97.26 | | ^1Au | 2 | 0.5566106 | 15.14614 | 122161.901 | 95.95 | | ^1Au | 3 | 0.9378474 | 25.52013 | 205833.707 | 93.23 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5126153 | 13.94897 | 112506.042 | 99.28 | | ^3Au | 2 | 0.5411291 | 14.72487 | 118764.101 | 98.78 | | ^3Au | 3 | 0.9147081 | 24.89047 | 200755.222 | 22.23 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6143826320 2 ^1Ag -108.5555226585 3 ^1Ag -108.5087295657 1 ^3Ag -108.6657432572 2 ^3Ag -108.5800716893 3 ^3Ag -108.5149146949 1 ^1B3u -108.6679689286 2 ^1B3u -108.5948088848 3 ^1B3u -108.5268593044 1 ^3B3u -108.7569528161 2 ^3B3u -108.6064128275 3 ^3B3u -108.5367042343 1 ^1B2u -108.6679689286 2 ^1B2u -108.5948088848 3 ^1B2u -108.5268593044 1 ^3B2u -108.7569528161 2 ^3B2u -108.6064128275 3 ^3B2u -108.5367042343 1 ^1B1g -108.4892184698 2 ^1B1g -108.4850200776 3 ^1B1g -108.3331250158 1 ^3B1g -108.4967472414 2 ^3B1g -108.4840405217 3 ^3B1g -108.3503134608 1 ^1B1u -108.6734104749 2 ^1B1u -108.6244672633 3 ^1B1u -108.5837787345 1 ^3B1u -108.7576245422 2 ^3B1u -108.7173900559 3 ^3B1u -108.6459139639 1 ^1B2g -108.7632110227 2 ^1B2g -108.5344610326 3 ^1B2g -108.4903389064 1 ^3B2g -108.8150489573 2 ^3B2g -108.5428391764 3 ^3B2g -108.4953312380 1 ^1B3g -108.7632110227 2 ^1B3g -108.5344610326 3 ^1B3g -108.4903389064 1 ^3B3g -108.8150489573 2 ^3B3g -108.5428391764 3 ^3B3g -108.4953312380 1 ^1Au -108.6832046074 2 ^1Au -108.6734100953 3 ^1Au -108.2921732931 1 ^3Au -108.7174054243 2 ^3Au -108.6888916106 3 ^3Au -108.3153125727 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 36601.494 9262.136 Date and time (Linux) : Fri Jan 24 21:11:00 2020 Host name : nazare051.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 10 minutes 5 seconds Total wall time used in DALTON: 2 hours 34 minutes 23 seconds Date and time (Linux) : Fri Jan 24 21:11:00 2020 Host name : nazare051.cluster