************************************************************************ *************** 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 18:37:11 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 1.800 ******************************************************************* *********** 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 0.90000000 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 0.9000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 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: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.352441 0.000000 1.000000 0.000000 IC 6.352441 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79556.66 MHz ( 2.653724 cm-1) @ Nuclear repulsion energy : 27.222222222222 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 2.40 seconds Total CPU time used in HERMIT: 2.59 seconds Total wall time used in HERMIT: 0.66 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.739570 -1.408941 -0.438186 Huckel EHT eigenvalues for symmetry : 2 -0.678470 Huckel EHT eigenvalues for symmetry : 3 -0.678470 Huckel EHT eigenvalues for symmetry : 5 -15.712937 -0.799365 -0.178601 Huckel EHT eigenvalues for symmetry : 6 -0.338930 Huckel EHT eigenvalues for symmetry : 7 -0.338930 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 18:37:12 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 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -108.444564937 3.85D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.001471 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.909638496 8.75D-01 -4.65D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.980497 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.934431453 1.47D-01 -2.48D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990116 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.936053495 3.26D-02 -1.62D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989573 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.936150352 4.15D-03 -9.69D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989815 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.936152308 4.26D-04 -1.96D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989805 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.936152325 5.70D-05 -1.67D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989810 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.936152325 9.20D-06 -3.89D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.989809 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.936152325 8.25D-07 -1.05D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.936152325332 8.25D-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 -15.62866584 -1.57650595 -0.64605523 0.29125283 0.39038539 0.76895686 1.07471726 1.23915183 1.64071647 2.53919277 2.62212361 3.04763378 3.05097785 3.42383187 4.93175402 6.67900788 6.84059697 7.13869011 7.34802746 8.86311797 8.92457332 9.06228922 9.15336987 2 B3u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050 2.75936917 3.14033685 3.75542371 6.74833414 7.37269696 8.57682421 8.69457486 8.77139941 10.66206364 12.38688087 25.99037305 3 B2u -0.68503089 0.33833211 1.09821487 1.31873834 2.44309050 2.75936917 3.14033685 3.75542371 6.74833414 7.37269696 8.57682421 8.69457486 8.77139941 10.66206364 12.38688087 25.99037305 4 B1g 0.76895686 2.53919277 3.05097785 6.84059697 7.34802746 8.86311797 9.06228922 10.43485511 5 B1u -15.61895551 -0.72872661 0.28049573 0.60249520 0.97456771 1.16055278 1.37102239 1.80918033 2.65508052 3.05600671 3.41113010 3.59709957 3.95168318 4.64446331 6.43164722 7.22277647 7.49772909 8.28819390 8.77446123 9.69365733 9.82932955 11.25137554 6 B2g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817 3.03034599 3.47970813 5.27650548 7.76582703 8.56814473 8.87621838 9.05185941 10.17006179 13.72196856 19.37176893 27.09963840 7 B3g 0.21967999 0.55264013 1.35592570 1.77751974 2.96685817 3.03034599 3.47970813 5.27650548 7.76582703 8.56814473 8.87621838 9.05185941 10.17006179 13.72196856 19.37176893 27.09963840 8 Au 1.16055278 3.05600671 3.95168318 7.49772909 8.28819390 9.69365733 11.25137554 12.70227522 E(LUMO) : 0.21967999 au (symmetry 6) - E(HOMO) : -0.64605523 au (symmetry 1) ------------------------------------------ gap : 0.86573522 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.578 0.314 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.936152325332 @ Nuclear repulsion: 27.222222222222 @ Electronic energy: -136.158374547554 @ Final gradient norm: 0.000000824846 Date and time (Linux) : Fri Jan 24 18:37:12 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 0.7087 -0.0157 0.0036 0.0919 0.0087 0.0000 0.1450 2 N :s 0.0113 0.6843 0.2201 0.1165 -0.0091 0.0000 0.9122 3 N :s 0.0001 0.0024 -0.0271 -0.8391 -0.4458 -0.0000 -2.2187 4 N :s -0.0041 -0.1272 0.0676 -0.1652 -0.2325 -0.0000 0.5672 5 N :s -0.0039 -0.1499 0.2212 3.1332 0.4997 -0.0000 3.1369 6 N :pz -0.0092 -0.4416 0.7246 -0.1835 0.1557 -0.0000 -0.1451 7 N :pz 0.0034 0.0070 -0.0020 0.2381 -0.4100 0.0000 -0.0532 8 N :pz 0.0046 0.1599 -0.1389 -0.9953 2.0833 0.0000 1.1414 9 N :pz 0.0022 0.0969 -0.0795 0.1237 -2.1029 0.0000 -1.7129 10 N :dxx -0.0006 -0.0010 0.0015 -0.0311 -0.0077 -0.0795 -0.0655 11 N :dyy -0.0006 -0.0010 0.0015 -0.0311 -0.0077 0.0795 -0.0655 12 N :dzz -0.0005 0.0076 -0.0049 -0.0252 0.0053 -0.0000 0.0091 13 N :dxx -0.0004 -0.0079 0.0054 -0.0518 -0.0030 0.3485 -0.1014 14 N :dyy -0.0004 -0.0079 0.0054 -0.0518 -0.0030 -0.3485 -0.1014 15 N :dzz 0.0017 0.0135 -0.0148 -0.0986 -0.1199 0.0000 -0.4291 16 N :dxx 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 -0.3186 -1.2829 17 N :dyy 0.0000 -0.0008 -0.0104 -0.5890 -0.2432 0.3186 -1.2829 18 N :dzz 0.0002 0.0050 -0.0133 -0.5819 0.1081 0.0000 -0.0029 19 N :fxxz -0.0000 0.0000 -0.0007 0.0077 -0.0144 0.0024 -0.0050 20 N :fyyz -0.0000 0.0000 -0.0007 0.0077 -0.0144 -0.0024 -0.0050 21 N :fzzz -0.0002 -0.0023 0.0015 0.0059 -0.0106 0.0000 -0.0049 22 N :fxxz -0.0001 -0.0052 0.0048 0.1094 -0.2070 -0.0015 -0.0599 23 N :fyyz -0.0001 -0.0052 0.0048 0.1094 -0.2070 0.0015 -0.0599 24 N :fzzz -0.0002 -0.0071 0.0059 0.1016 -0.2787 -0.0000 -0.2713 25 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 -0.0333 -0.0249 26 N :g500 -0.0001 0.0008 -0.0006 -0.0194 -0.0096 -0.0000 -0.0497 27 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 -0.0349 -0.0194 28 N :g500 -0.0000 0.0004 -0.0003 -0.0097 -0.0048 0.0333 -0.0249 29 N :g500 -0.0003 0.0003 0.0004 -0.0160 -0.0007 0.0349 -0.0194 30 N :g500 -0.0002 0.0004 -0.0001 -0.0039 0.0085 -0.0000 0.0248 Orbital 8 9 10 11 12 13 1 N :s 0.1826 -0.0715 -0.0000 0.1922 0.3733 0.0000 2 N :s 1.0458 -0.3273 -0.0000 0.4792 0.8993 -0.0000 3 N :s -0.8797 -0.6179 0.0000 -5.1318 -3.2097 0.0000 4 N :s 2.4904 -4.3216 0.0000 5.1969 6.7193 -0.0000 5 N :s 1.8799 0.9661 0.0000 2.3104 1.9933 -0.0000 6 N :pz 0.5118 0.3634 0.0000 0.0617 -0.3494 -0.0000 7 N :pz 0.4704 4.0602 0.0000 -0.5027 0.1227 0.0000 8 N :pz -2.6555 -15.3304 -0.0000 3.9279 -1.7202 -0.0000 9 N :pz 1.2414 -0.6010 0.0000 -1.4468 0.7195 0.0000 10 N :dxx -0.0425 0.0035 0.1399 -0.0987 -0.1336 -0.1318 11 N :dyy -0.0425 0.0035 -0.1399 -0.0987 -0.1336 0.1318 12 N :dzz -0.0864 0.1163 0.0000 -0.0059 -0.1865 -0.0000 13 N :dxx -0.1024 0.1156 -0.9225 -0.1806 -0.3404 0.9268 14 N :dyy -0.1024 0.1156 0.9225 -0.1806 -0.3404 -0.9268 15 N :dzz 0.1289 -0.9049 -0.0000 -1.1559 0.2057 0.0000 16 N :dxx -0.4789 -0.6127 0.2317 -1.3154 -0.8429 -0.1669 17 N :dyy -0.4789 -0.6127 -0.2317 -1.3154 -0.8429 0.1669 18 N :dzz -1.7143 2.5845 -0.0000 0.0977 -1.8026 0.0000 19 N :fxxz 0.0204 0.0750 -0.0177 -0.0323 0.0269 -0.0318 20 N :fyyz 0.0204 0.0750 0.0177 -0.0323 0.0269 0.0318 21 N :fzzz 0.0150 0.0718 0.0000 -0.0193 0.0228 0.0000 22 N :fxxz 0.2642 1.6849 0.2030 -0.3920 0.2465 0.2711 23 N :fyyz 0.2642 1.6849 -0.2030 -0.3920 0.2465 -0.2711 24 N :fzzz 0.4378 1.3440 0.0000 -0.9634 0.5783 -0.0000 25 N :g500 -0.0101 -0.0092 0.0685 -0.0491 -0.0356 -0.0618 26 N :g500 -0.0202 -0.0184 0.0000 -0.0983 -0.0712 -0.0000 27 N :g500 -0.0383 0.0466 0.0742 -0.0309 -0.1049 -0.0568 28 N :g500 -0.0101 -0.0092 -0.0685 -0.0491 -0.0356 0.0618 29 N :g500 -0.0383 0.0466 -0.0742 -0.0309 -0.1049 0.0568 30 N :g500 -0.0430 0.1168 0.0000 0.0644 -0.1002 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863 2 N :px -0.0140 0.7133 -0.5772 -2.0786 -0.0000 0.4608 1.9999 3 N :px -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760 4 N :px -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674 5 N :dxz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276 6 N :dxz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370 7 N :dxz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403 8 N :fxxx 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719 9 N :fxyy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719 10 N :fxzz 0.0038 0.0191 -0.0058 -0.0625 0.0000 -0.0219 0.0885 11 N :fxxx -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184 12 N :fxyy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184 13 N :fxzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325 14 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109 15 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109 16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160 Orbital 8 9 10 11 1 N :px 0.2545 -0.0000 -0.6072 -2.6624 2 N :px 0.7474 -0.0000 0.4593 0.7193 3 N :px -0.8422 0.0000 -1.3546 2.9895 4 N :px -0.0788 0.0000 0.2709 0.5246 5 N :dxz 0.0769 0.0000 -1.4696 0.7150 6 N :dxz -0.6062 -0.0000 6.1568 -3.8100 7 N :dxz 0.6930 0.0000 -0.7423 0.5930 8 N :fxxx -0.0082 0.0190 -0.0179 0.0189 9 N :fxyy -0.0082 -0.0570 -0.0179 0.0189 10 N :fxzz 0.0827 0.0000 0.0588 0.4938 11 N :fxxx 0.3057 -0.0277 0.1906 -0.1503 12 N :fxyy 0.3057 0.0830 0.1906 -0.1503 13 N :fxzz -0.7017 -0.0000 0.3236 -0.7315 14 N :g500 0.0211 -0.1242 -0.4921 0.3268 15 N :g500 0.0211 0.3726 -0.4921 0.3268 16 N :g500 0.0523 0.0000 -0.7874 0.5034 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6674 -0.2616 -0.0235 -0.7017 -0.0000 0.2090 -0.6863 2 N :py -0.0140 0.7133 -0.5772 -2.0786 0.0000 0.4608 1.9999 3 N :py -0.0423 -3.1179 2.7408 8.5418 0.0000 -2.1653 -8.7760 4 N :py -0.0640 1.0856 -0.3949 -0.7186 0.0000 0.1491 0.7674 5 N :dyz -0.0089 0.0085 0.1639 -0.0521 0.0000 -0.2858 0.0276 6 N :dyz -0.0339 0.0028 -0.7587 0.3417 -0.0000 2.3086 -0.1370 7 N :dyz -0.0255 0.0115 0.9457 -0.2239 -0.0000 -0.8469 0.1403 8 N :fxxy 0.0002 0.0195 -0.0133 -0.0512 -0.0439 0.0106 0.0719 9 N :fyyy 0.0002 0.0195 -0.0133 -0.0512 0.0146 0.0106 0.0719 10 N :fyzz 0.0038 0.0191 -0.0058 -0.0625 -0.0000 -0.0219 0.0885 11 N :fxxy -0.0008 0.3420 -0.2564 -0.9816 0.3956 0.2003 1.3184 12 N :fyyy -0.0008 0.3420 -0.2564 -0.9816 -0.1319 0.2003 1.3184 13 N :fyzz 0.0046 0.3381 -0.3163 -0.9753 -0.0000 0.3849 1.1325 14 N :g500 0.0006 0.0028 0.0626 -0.0303 0.0038 -0.1340 0.0109 15 N :g500 0.0006 0.0028 0.0626 -0.0303 -0.0013 -0.1340 0.0109 16 N :g500 -0.0004 0.0020 0.0791 -0.0298 0.0000 -0.1836 0.0160 Orbital 8 9 10 11 1 N :py 0.2545 -0.0000 -0.6072 -2.6624 2 N :py 0.7474 0.0000 0.4593 0.7193 3 N :py -0.8422 0.0000 -1.3546 2.9895 4 N :py -0.0788 0.0000 0.2709 0.5246 5 N :dyz 0.0769 0.0000 -1.4696 0.7150 6 N :dyz -0.6062 -0.0000 6.1568 -3.8100 7 N :dyz 0.6930 0.0000 -0.7423 0.5930 8 N :fxxy -0.0082 -0.0570 -0.0179 0.0189 9 N :fyyy -0.0082 0.0190 -0.0179 0.0189 10 N :fyzz 0.0827 0.0000 0.0588 0.4938 11 N :fxxy 0.3057 0.0830 0.1906 -0.1503 12 N :fyyy 0.3057 -0.0277 0.1906 -0.1503 13 N :fyzz -0.7017 -0.0000 0.3236 -0.7315 14 N :g500 0.0211 0.3726 -0.4921 0.3268 15 N :g500 0.0211 -0.1242 -0.4921 0.3268 16 N :g500 0.0523 0.0000 -0.7874 0.5034 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1591 -0.2797 -0.2637 0.0000 0.7239 2.4128 -0.7861 2 N :dxy -0.6970 1.8450 1.8535 -0.0000 -3.1323 -9.2636 3.0202 3 N :dxy 0.6372 -0.4634 -0.3338 0.0000 0.2885 0.6579 -0.1967 4 N :fxyz -0.0048 0.0354 -0.0637 0.0000 -0.3554 0.3244 0.6810 5 N :fxyz 0.0030 -0.4060 0.5422 -0.0000 0.1545 -0.2202 -0.3266 6 N :g500 0.0666 -0.1369 -0.1235 0.1947 0.2578 0.9501 -0.3871 7 N :g500 0.0666 -0.1369 -0.1235 -0.1947 0.2578 0.9501 -0.3871 8 N :g500 0.0697 -0.1484 -0.1136 0.0000 0.6178 0.9354 0.0047 Orbital 8 1 N :dxy -1.9853 2 N :dxy 12.6949 3 N :dxy -0.6379 4 N :fxyz -0.0761 5 N :fxyz 0.0594 6 N :g500 -1.4277 7 N :g500 -1.4277 8 N :g500 -1.3911 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7092 -0.0029 0.0129 0.0957 -0.0202 0.0000 0.1324 2 N :s 0.0091 0.5993 0.2665 0.2621 0.2945 0.0000 0.6162 3 N :s 0.0010 0.0046 0.0788 -1.4571 -0.0814 -0.0000 -2.4233 4 N :s -0.0010 0.0472 7.6387 -5.6821 -17.4808 -0.0000 -13.3967 5 N :s -0.0045 0.0094 12.0859 33.4030 -14.8546 -0.0000 21.6526 6 N :pz -0.0072 0.3612 0.0851 -0.1187 -0.0288 -0.0000 0.7154 7 N :pz 0.0040 0.0024 0.6925 -0.4240 -1.4972 -0.0000 -1.4556 8 N :pz -0.0005 -0.0732 -8.4435 3.0270 18.8594 0.0000 14.3205 9 N :pz 0.0019 -0.0120 -5.1207 -8.2549 5.4241 0.0000 -4.1951 10 N :dxx -0.0006 0.0019 -0.0031 -0.0389 0.0161 0.0743 -0.0605 11 N :dyy -0.0006 0.0019 -0.0031 -0.0389 0.0161 -0.0743 -0.0605 12 N :dzz -0.0005 0.0008 -0.0165 -0.0188 0.0259 -0.0000 0.0064 13 N :dxx -0.0000 0.0007 -0.0378 -0.0633 0.1026 -0.3347 -0.0699 14 N :dyy -0.0000 0.0007 -0.0378 -0.0633 0.1026 0.3347 -0.0699 15 N :dzz 0.0006 -0.0004 0.4036 -0.3676 -0.8920 -0.0000 -1.0390 16 N :dxx 0.0003 0.0094 0.0447 -1.7844 -0.0144 0.6645 -2.5261 17 N :dyy 0.0003 0.0094 0.0447 -1.7844 -0.0144 -0.6645 -2.5261 18 N :dzz 0.0006 0.0077 1.4994 -1.8818 -3.4989 -0.0000 -3.7876 19 N :fxxz -0.0000 0.0005 0.0153 -0.0097 -0.0332 0.0057 -0.0349 20 N :fyyz -0.0000 0.0005 0.0153 -0.0097 -0.0332 -0.0057 -0.0349 21 N :fzzz -0.0001 0.0001 -0.0129 0.0100 0.0277 0.0000 0.0297 22 N :fxxz 0.0003 0.0053 0.4477 -0.2237 -0.9788 -0.0755 -0.8670 23 N :fyyz 0.0003 0.0053 0.4477 -0.2237 -0.9788 0.0755 -0.8670 24 N :fzzz 0.0003 0.0044 0.2924 -0.1828 -0.6277 -0.0000 -0.6326 25 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 0.0295 -0.0219 26 N :g500 -0.0001 0.0006 -0.0034 -0.0297 0.0111 0.0000 -0.0439 27 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 0.0412 -0.0065 28 N :g500 -0.0001 0.0003 -0.0017 -0.0148 0.0056 -0.0295 -0.0219 29 N :g500 -0.0002 0.0005 -0.0123 -0.0143 0.0255 -0.0412 -0.0065 Orbital 8 9 10 11 12 1 N :s -0.1863 -0.0599 0.0000 -0.3407 -0.0376 2 N :s -1.3176 -0.1905 0.0000 -0.6097 -0.1951 3 N :s 2.3097 2.6217 -0.0000 7.6081 1.8165 4 N :s -19.9333 35.1637 0.0000 -20.0202 -1.3636 5 N :s -26.1979 -0.3146 0.0000 -24.4837 4.8347 6 N :pz 0.5902 0.9351 0.0000 -0.4012 -0.0682 7 N :pz -1.1500 4.6496 0.0000 0.3072 0.2329 8 N :pz 18.9668 -45.7449 -0.0000 7.0322 -4.2192 9 N :pz 6.8503 -1.9324 -0.0000 5.5204 -1.2035 10 N :dxx 0.0591 0.0301 -0.1100 0.1774 -0.0098 11 N :dyy 0.0591 0.0301 0.1100 0.1774 -0.0098 12 N :dzz 0.0766 -0.0509 -0.0000 0.1172 0.0859 13 N :dxx 0.2155 -0.1145 0.8066 0.5511 0.2655 14 N :dyy 0.2155 -0.1145 -0.8066 0.5511 0.2655 15 N :dzz -0.4642 2.6470 0.0000 0.7886 0.0335 16 N :dxx 1.7733 1.8535 -0.6361 3.0391 -0.3027 17 N :dyy 1.7733 1.8535 0.6361 3.0391 -0.3027 18 N :dzz -2.0145 7.0629 0.0000 0.8153 0.5044 19 N :fxxz -0.0241 0.0996 -0.0214 0.0062 -0.0059 20 N :fyyz -0.0241 0.0996 0.0214 0.0062 -0.0059 21 N :fzzz 0.0169 -0.0802 -0.0000 -0.0019 0.0363 22 N :fxxz -0.8106 2.8110 0.4908 0.1169 1.1044 23 N :fyyz -0.8106 2.8110 -0.4908 0.1169 1.1044 24 N :fzzz -0.4824 1.9420 0.0000 0.2321 0.1517 25 N :g500 0.0272 0.0110 -0.0514 0.0720 -0.0047 26 N :g500 0.0544 0.0220 -0.0000 0.1439 -0.0095 27 N :g500 0.0515 -0.0365 -0.0997 0.0940 0.0074 28 N :g500 0.0272 0.0110 0.0514 0.0720 -0.0047 29 N :g500 0.0515 -0.0365 0.0997 0.0940 0.0074 30 N :g500 0.0049 0.0136 -0.0000 0.0247 0.0502 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887 2 N :px 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326 3 N :px -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788 4 N :px 1.1803 -2.6326 2.1455 0.4565 -1.7934 -0.0000 -0.5223 5 N :dxz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397 6 N :dxz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 -0.0000 -0.2433 7 N :dxz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357 8 N :fxxx 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998 9 N :fxyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998 10 N :fxzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538 11 N :fxxx 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444 12 N :fxyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444 13 N :fxzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800 14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149 15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149 16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917 Orbital 8 9 10 1 N :px -0.4704 1.9256 -0.0000 2 N :px -1.1315 0.4430 -0.0000 3 N :px -0.7383 -1.0471 0.0000 4 N :px -0.8738 0.1296 -0.0000 5 N :dxz 0.3515 -0.0716 -0.0000 6 N :dxz 0.6742 -1.0619 -0.0000 7 N :dxz 2.3175 -1.2805 -0.0000 8 N :fxxx -0.0339 -0.0055 0.0496 9 N :fxyy -0.0339 -0.0055 -0.1487 10 N :fxzz -0.0574 0.1831 0.0000 11 N :fxxx -0.2597 0.2345 -0.0878 12 N :fxyy -0.2597 0.2345 0.2633 13 N :fxzz -1.6477 1.1037 -0.0000 14 N :g500 0.1955 0.1322 0.1839 15 N :g500 0.1955 0.1322 -0.5517 16 N :g500 0.2748 -0.4067 -0.0000 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.5188 0.5707 0.5597 0.5580 0.4689 0.0000 0.5887 2 N :py 0.2133 -0.8412 -0.0259 4.2571 -1.2781 0.0000 -3.6326 3 N :py -0.7824 3.2016 3.7728 -21.0944 0.2365 -0.0000 19.2788 4 N :py 1.1803 -2.6326 2.1455 0.4565 -1.7934 0.0000 -0.5223 5 N :dyz 0.0000 0.0292 -0.0663 0.0016 0.0965 0.0000 -0.0397 6 N :dyz 0.0349 -0.0856 -0.0437 0.4880 -0.0998 0.0000 -0.2433 7 N :dyz -0.1134 0.5633 -3.7308 3.6181 2.9626 0.0000 -2.9357 8 N :fxxy 0.0064 -0.0214 0.0054 0.0922 -0.0431 -0.0518 -0.0998 9 N :fyyy 0.0064 -0.0214 0.0054 0.0922 -0.0431 0.0173 -0.0998 10 N :fyzz 0.0035 -0.0157 0.0242 0.0199 -0.0726 0.0000 -0.0538 11 N :fxxy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 0.5623 -2.1444 12 N :fyyy 0.0973 -0.3632 -0.0771 1.9338 -0.4520 -0.1874 -2.1444 13 N :fyzz 0.1170 -0.4479 0.4739 1.3742 -1.6388 0.0000 -1.1800 14 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 -0.0081 -0.0149 15 N :g500 -0.0030 0.0142 -0.0313 -0.0109 0.0672 0.0027 -0.0149 16 N :g500 -0.0038 0.0158 -0.0829 0.0726 0.1509 0.0000 -0.0917 Orbital 8 9 10 1 N :py -0.4704 1.9256 -0.0000 2 N :py -1.1315 0.4430 -0.0000 3 N :py -0.7383 -1.0471 0.0000 4 N :py -0.8738 0.1296 -0.0000 5 N :dyz 0.3515 -0.0716 -0.0000 6 N :dyz 0.6742 -1.0619 0.0000 7 N :dyz 2.3175 -1.2805 -0.0000 8 N :fxxy -0.0339 -0.0055 -0.1487 9 N :fyyy -0.0339 -0.0055 0.0496 10 N :fyzz -0.0574 0.1831 0.0000 11 N :fxxy -0.2597 0.2345 0.2633 12 N :fyyy -0.2597 0.2345 -0.0878 13 N :fyzz -1.6477 1.1037 -0.0000 14 N :g500 0.1955 0.1322 -0.5517 15 N :g500 0.1955 0.1322 0.1839 16 N :g500 0.2748 -0.4067 -0.0000 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1487 -0.2199 0.0490 0.0000 -0.8740 0.6779 -0.6780 2 N :dxy -0.6694 1.6132 -1.0157 -0.0000 2.9512 0.2084 4.3586 3 N :dxy 1.3289 -1.2722 -0.4829 0.0000 -0.9297 -0.0356 -0.4266 4 N :fxyz 0.0113 -0.0429 -0.0697 -0.0000 -0.3126 -0.3611 0.8703 5 N :fxyz -0.1509 0.9816 1.4393 -0.0000 1.1995 0.5344 0.4216 6 N :g500 0.0590 -0.1027 0.0107 0.2151 -0.2724 -0.1104 -0.4719 7 N :g500 0.0590 -0.1027 0.0107 -0.2151 -0.2724 -0.1104 -0.4719 8 N :g500 0.0824 -0.1994 -0.0470 0.0000 -0.9909 -0.1743 -1.1659 Orbital 8 1 N :dxy -3.8025 2 N :dxy 19.1309 3 N :dxy -1.0657 4 N :fxyz -0.0868 5 N :fxyz -0.9222 6 N :g500 -2.0169 7 N :g500 -2.0169 8 N :g500 -1.6044 Total CPU time used in SIRIUS : 0.63 seconds Total wall time used in SIRIUS : 0.33 seconds Date and time (Linux) : Fri Jan 24 18:37:12 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 -15.6287 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.6190 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 : -109.3046385073859028 Iter. 1: Coupled cluster CC2 energy : -109.3045050460078329 Iter. 2: Coupled cluster CC2 energy : -109.3078489301655480 Iter. 3: Coupled cluster CC2 energy : -109.3083027605964475 Iter. 4: Coupled cluster CC2 energy : -109.3082495448997236 Iter. 5: Coupled cluster CC2 energy : -109.3082471710889791 Iter. 6: Coupled cluster CC2 energy : -109.3082487939236955 Iter. 7: Coupled cluster CC2 energy : -109.3082487518979775 Iter. 8: Coupled cluster CC2 energy : -109.3082487122201201 Iter. 9: Coupled cluster CC2 energy : -109.3082487142213353 CC2 energy converged to within 0.10D-07 is -109.308248714221 Final 2-norm of the CC vector function: 4.16337612D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361523253 Total MP2 energy: -109.3046385074 Total CC2 energy: -109.3082487142 +--------------------------------------------+ ! 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. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6064266431 16.5017083802 2 0.6842074132 18.6182307990 3 0.7135918153 19.4178210547 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.701822071133691 @@ 1 2 -108.624041301053339 @@ 1 3 -108.594656898939149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0939 % Double Excitation Contribution : 4.9061 % ||T1||/||T2|| : 4.4026 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 | | 0.956505 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.052214 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.082979 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.052119 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.082978 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.052119 | | 1 1 5 5 | 1 1 1 1 | 89 89 | 18460 | -0.044418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.195032 Printed all double excitations greater than 0.044300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1513 % Double Excitation Contribution : 3.8487 % ||T1||/||T2|| : 4.9983 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 | | 0.598900 | | 2 2 | 1 1 | 55 | | 0.255954 | | 3 3 | 1 1 | 70 | | 0.255950 | | 5 5 | 1 1 | 85 | | 0.668511 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.041827 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.046038 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.044684 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.047168 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.047169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039236 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5482 % Double Excitation Contribution : 6.4518 % ||T1||/||T2|| : 3.8078 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 | | -0.704080 | | 5 5 | 1 1 | 85 | | 0.653363 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.084848 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.084846 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.074764 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.074763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.193441 Printed all double excitations greater than 0.050801 -------------------------- 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. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5611506526 15.2696860087 2 0.6566335931 17.8679089881 3 0.7055907956 19.2001022346 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.747098061580715 @@ 1 2 -108.651615121080638 @@ 1 3 -108.602657918601906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7024 % Double Excitation Contribution (+/-): 0.4384 % / 0.8592 % ||T1||/||T2|| : 8.7216 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 | | 0.954061 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.025838 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.025838 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.036293 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.023570 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.036293 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.023570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6978 % Double Excitation Contribution (+/-): 0.3728 % / 0.9294 % ||T1||/||T2|| : 8.7058 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 | | 0.673653 | | 5 5 | 1 1 | 85 | | 0.703033 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025850 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198694 Printed all double excitations greater than 0.022823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9471 % Double Excitation Contribution (+/-): 0.6890 % / 1.3639 % ||T1||/||T2|| : 6.9073 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 | | -0.630878 | | 2 2 | 1 1 | 55 | | -0.364602 | | 3 3 | 1 1 | 70 | | -0.364543 | | 5 5 | 1 1 | 85 | | 0.514388 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.037817 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.037817 | | 1 6 5 2 | 2 1 1 1 | 90 57 | (-) 18517 | 0.031549 | | 1 7 5 3 | 2 1 1 1 | 90 73 | (-) 18533 | 0.031549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028656 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5558306473 15.1249212991 2 0.6352923573 17.2871844190 3 0.6895523306 18.7636734007 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.752418066931170 @@ 2 2 -108.672956356961819 @@ 2 3 -108.618696383627366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6588 % Double Excitation Contribution : 5.3412 % ||T1||/||T2|| : 4.2098 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 | | 0.943621 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.087529 | | 6 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.053782 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.111163 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.058178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3662 % Double Excitation Contribution : 4.6338 % ||T1||/||T2|| : 4.5366 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 | | 0.965602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.067240 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.078404 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.049587 | | 6 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.043672 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.077616 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.049718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8269 % Double Excitation Contribution : 3.1731 % ||T1||/||T2|| : 5.5240 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 | | 0.966343 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.066669 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050603 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.037244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035627 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4606613156 12.5352320493 2 0.6232519296 16.9595477154 3 0.6801339442 18.5073860703 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.847587398626118 @@ 2 2 -108.684996784640376 @@ 2 3 -108.628114770004487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8362 % Double Excitation Contribution (+/-): 0.3001 % / 0.8637 % ||T1||/||T2|| : 9.2153 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 | | 0.942965 | | 6 5 | 2 1 | 67 | | 0.297262 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.027741 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.038790 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.024372 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.022080 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.027726 | | 2 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.021757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5458 % Double Excitation Contribution (+/-): 0.4494 % / 1.0048 % ||T1||/||T2|| : 8.2321 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 | | 0.274687 | | 2 1 | 1 2 | 16 | | 0.943119 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.030418 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.026478 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037643 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9249 % Double Excitation Contribution (+/-): 0.3045 % / 0.7706 % ||T1||/||T2|| : 9.5924 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 | | 0.932493 | | 2 1 | 1 2 | 16 | | -0.281041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | (-) 3415 | 0.023172 | | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020737 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5558306473 15.1249212991 2 0.6352923573 17.2871844190 3 0.6895523306 18.7636734007 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.752418066931170 @@ 3 2 -108.672956356961549 @@ 3 3 -108.618696383627395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6588 % Double Excitation Contribution : 5.3412 % ||T1||/||T2|| : 4.2098 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 | | 0.943621 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.111163 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.058178 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.087529 | | 3 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.053782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.194585 Printed all double excitations greater than 0.046222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3662 % Double Excitation Contribution : 4.6338 % ||T1||/||T2|| : 4.5366 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 | | 0.965602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.067240 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.077616 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.049718 | | 7 1 1 5 | 8 8 2 1 | 24 96 | 21355 | -0.043672 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.078404 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.049587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.195311 Printed all double excitations greater than 0.043052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8269 % Double Excitation Contribution : 3.1731 % ||T1||/||T2|| : 5.5240 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 | | 0.966343 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050603 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.066669 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.037244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035627 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4606613156 12.5352320493 2 0.6232519296 16.9595477154 3 0.6801339442 18.5073860703 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.847587398626118 @@ 3 2 -108.684996784640134 @@ 3 3 -108.628114770004501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8362 % Double Excitation Contribution (+/-): 0.3001 % / 0.8637 % ||T1||/||T2|| : 9.2153 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 | | 0.942965 | | 7 5 | 2 1 | 67 | | 0.297262 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.027726 | | 7 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.021757 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.022080 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.038790 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.024372 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.027741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5458 % Double Excitation Contribution (+/-): 0.4494 % / 1.0048 % ||T1||/||T2|| : 8.2321 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 | | 0.274687 | | 3 1 | 1 2 | 16 | | 0.943119 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.030418 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.026478 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038007 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9249 % Double Excitation Contribution (+/-): 0.3045 % / 0.7706 % ||T1||/||T2|| : 9.5924 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 | | 0.932493 | | 3 1 | 1 2 | 16 | | -0.281041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024090 | | 4 1 2 1 | 3 27 1 2 | 33 54 | (-) 4326 | 0.023172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198922 Printed all double excitations greater than 0.020737 ******************************************************************************* -------------------------- 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 0.7349885221 20.0000550641 2 0.7396737682 20.1275470960 3 0.9817597525 26.7150418271 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.573260192145469 @@ 4 2 -108.568574946042290 @@ 4 3 -108.326488961722745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.0001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9942 % Double Excitation Contribution : 3.0058 % ||T1||/||T2|| : 5.6806 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 | | 0.693058 | | 3 2 | 1 1 | 17 | | 0.693058 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043108 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.040986 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.040986 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.043108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196971 Printed all double excitations greater than 0.034674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1170 % Double Excitation Contribution : 2.8830 % ||T1||/||T2|| : 5.8040 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 | | -0.693621 | | 3 2 | 1 1 | 17 | | 0.693621 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.038256 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.038256 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.038256 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.038256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.197096 Printed all double excitations greater than 0.033959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5650 % Double Excitation Contribution : 4.4350 % ||T1||/||T2|| : 4.6420 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 | | 0.975907 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 18 1 1 | 6 18 | 7485 | -0.048510 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.074174 | | 6 1 3 5 | 2 12 1 1 | 34 100 | 25076 | 0.047439 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.074174 | | 4 1 5 5 | 2 12 1 1 | 50 100 | 25092 | 0.047439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195515 Printed all double excitations greater than 0.042119 ******************************************************************************* -------------------------- 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 0.7271779470 19.7875185048 2 0.7404477052 20.1486069946 3 0.9718602908 26.4456637718 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.581070767222869 @@ 4 2 -108.567801008984574 @@ 4 3 -108.336388423406689 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1123 % Double Excitation Contribution (+/-): 0.2349 % / 0.6528 % ||T1||/||T2|| : 10.5665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.699342 | | 3 2 | 1 1 | 17 | | 0.699342 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006122 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.004360 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004688 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006586 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005312 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.004505 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004879 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.008771 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.005664 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.008971 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.004701 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004688 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006586 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.004505 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005312 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006122 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.004360 | | 4 1 2 2 | 1 1 1 1 | 31 31 | (-) 2461 | -0.004247 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007141 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008554 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007141 | | 1 1 3 2 | 20 9 1 1 | 58 39 | (-) 3136 | 0.004247 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.006977 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.009240 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004879 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.008771 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.008971 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.005664 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.004701 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.006977 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.009240 | | 4 1 1 1 | 4 7 2 2 | 12 34 | (+) 8355 | -0.005254 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006926 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004708 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.017625 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006005 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009205 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.016556 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (+) 8424 | -0.004259 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.004057 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011031 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009723 | | 3 1 2 1 | 15 8 1 2 | 31 35 | (+) 8428 | -0.003812 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.010261 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.014910 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008965 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009748 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008196 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.009365 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.009859 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.012907 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004791 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005648 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005856 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.008904 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004580 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.004618 | | 3 2 2 2 | 2 11 1 1 | 18 65 | (+) 10035 | -0.005254 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006926 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004708 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.016556 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.004057 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009723 | | 3 2 2 2 | 5 14 1 1 | 21 68 | (+) 10200 | 0.004259 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.010261 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.014910 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008965 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.009748 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.017625 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006005 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009205 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008196 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.009365 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.009859 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.012907 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004791 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005648 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.005856 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.008904 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004580 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.004618 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.011031 | | 2 3 3 3 | 6 7 1 1 | 37 76 | (+) 10648 | 0.003812 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.003918 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.008676 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.004557 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.003918 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.008676 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.004557 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006837 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.009527 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.005170 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.004072 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.007751 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004379 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.007751 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004379 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006837 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.009527 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.005170 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.004072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199110 Printed all double excitations greater than 0.003769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0281 % Double Excitation Contribution (+/-): 0.2454 % / 0.7265 % ||T1||/||T2|| : 10.0943 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 | | -0.700474 | | 3 2 | 1 1 | 17 | | 0.700474 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020409 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.020409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6414 % Double Excitation Contribution (+/-): 0.3855 % / 0.9731 % ||T1||/||T2|| : 8.5209 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 | | 0.988740 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.026673 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.026673 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.036855 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.023734 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.036855 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.023734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023312 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5176613765 14.0862826059 2 0.6020642790 16.3830024145 3 0.6403940056 17.4260073313 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.790587337748633 @@ 5 2 -108.706184435237645 @@ 5 3 -108.667854708652172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7927 % Double Excitation Contribution : 2.2073 % ||T1||/||T2|| : 6.6561 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 | | -0.670793 | | 7 3 | 1 1 | 73 | | 0.670793 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.032039 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.032039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.3830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6970 % Double Excitation Contribution : 4.3030 % ||T1||/||T2|| : 4.7159 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 | | -0.265312 | | 5 1 | 1 2 | 29 | | 0.868623 | | 6 2 | 1 1 | 57 | | -0.238646 | | 7 3 | 1 1 | 73 | | -0.238646 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.056220 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.059176 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.061518 | | 5 2 1 2 | 1 3 2 1 | 29 57 | 6469 | 0.046555 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.061518 | | 1 3 5 3 | 8 3 1 1 | 96 72 | 8261 | 0.046555 | | 5 5 1 5 | 23 3 2 1 | 51 87 | 9941 | -0.046813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195650 Printed all double excitations greater than 0.041487 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8569 % Double Excitation Contribution : 5.1431 % ||T1||/||T2|| : 4.2946 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 | | -0.699114 | | 5 1 | 1 2 | 29 | | -0.380474 | | 6 2 | 1 1 | 57 | | -0.379532 | | 7 3 | 1 1 | 73 | | -0.379532 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.054641 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | -0.051273 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.066155 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.066155 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.051273 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.054641 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.072013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194789 Printed all double excitations greater than 0.045357 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4266373994 11.6093941930 2 0.4661728068 12.6852073535 3 0.5852329615 15.9249989670 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.881611314837514 @@ 5 2 -108.842075907442833 @@ 5 3 -108.723015752748111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5104 % Double Excitation Contribution (+/-): 0.1505 % / 0.3391 % ||T1||/||T2|| : 14.2572 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 | | 0.651640 | | 6 2 | 2 1 | 58 | | 0.253030 | | 7 3 | 1 1 | 73 | | 0.651640 | | 7 3 | 2 1 | 74 | | 0.253030 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010288 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007282 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008362 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006544 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003575 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | -0.002984 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004274 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003225 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003493 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005813 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (+) 6300 | -0.003947 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.002972 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004387 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003342 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.002992 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003035 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003034 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003225 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003493 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (+) 8092 | -0.003947 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.002972 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004387 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003342 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | 0.002992 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | -0.003035 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.005813 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008362 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007771 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006544 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.005124 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.002945 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.002984 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005022 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (+) 8235 | -0.002913 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003381 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003091 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | 0.003080 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005316 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010288 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007282 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | -0.003034 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.003575 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004274 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003209 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003042 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003209 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003042 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003039 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003249 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003341 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.002845 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005649 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.002928 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005649 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.002928 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006925 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.004954 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.006925 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004954 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.002845 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004125 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003806 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003475 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.002957 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004339 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005453 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.002975 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006796 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.002856 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003148 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.002899 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003107 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004697 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.006796 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.002856 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.004697 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006010 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003482 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003013 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | 0.003039 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003249 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003341 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.006925 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.004954 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.002845 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.002928 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.005649 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.002928 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.002845 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.006925 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.004954 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004125 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003806 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005649 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.006796 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.002856 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.004697 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006010 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003482 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004339 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.005453 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.002975 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.006796 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.002856 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003148 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.002899 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.003107 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.004697 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003475 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.002957 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003013 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003225 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003225 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007771 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005316 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.005124 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.002945 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005022 | | 8 2 1 3 | 3 2 2 1 | 11 33 | (+) 28129 | 0.002913 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003381 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003091 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | -0.003080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.002799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4825 % Double Excitation Contribution (+/-): 0.1292 % / 0.3884 % ||T1||/||T2|| : 13.8644 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 | | 0.662497 | | 6 2 | 2 1 | 58 | | 0.231963 | | 7 3 | 1 1 | 73 | | -0.662497 | | 7 3 | 2 1 | 74 | | -0.231963 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010731 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007553 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.003784 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.009499 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006242 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003632 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004331 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006148 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.003387 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.005774 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003385 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003629 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003939 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003525 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003259 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003769 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003323 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003577 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003377 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004827 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003486 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004825 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003425 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (+) 6304 | 0.003299 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003435 | | 1 2 5 2 | 27 2 1 1 | 115 56 | (-) 6440 | -0.003309 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003323 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003577 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003486 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.004825 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.003425 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (+) 8096 | -0.003299 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003435 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003377 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.004827 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007597 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.003784 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003025 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.009499 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006860 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006148 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003662 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.003387 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.005774 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003385 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003939 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003525 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003259 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003769 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006242 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010731 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.007553 | | 7 3 3 3 | 10 3 1 1 | 82 72 | (-) 8247 | 0.003309 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003632 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004331 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003629 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 12881 | 0.003125 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003343 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003398 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005348 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.002902 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.006930 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005070 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004136 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.003739 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004286 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003990 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003251 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.003790 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003307 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004666 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.005970 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.003225 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.006468 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003048 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003300 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.003310 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.004583 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.002953 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.002979 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 19604 | -0.003125 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003343 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003398 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004136 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003739 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005348 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.002902 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.006930 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005070 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004286 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003990 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.002953 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003307 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003048 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004666 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005970 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.003225 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.006468 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003300 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.003310 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.004583 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003251 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.003790 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.002979 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003721 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.003405 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003088 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.003254 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.003756 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003275 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.003581 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003721 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.003405 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003088 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.003254 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007597 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003025 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006860 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.003756 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | -0.003662 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003275 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.003581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7657 % Double Excitation Contribution (+/-): 0.3804 % / 0.8539 % ||T1||/||T2|| : 8.9453 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 | | -0.306436 | | 5 1 | 1 2 | 29 | | 0.918328 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034201 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022220 ******************************************************************************* -------------------------- 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 0.4349956720 11.8368343592 2 0.7135003810 19.4153330008 3 0.7268548527 19.7787266616 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.873253042265944 @@ 6 2 -108.594748333240148 @@ 6 3 -108.581393861526450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7748 % Double Excitation Contribution : 4.2252 % ||T1||/||T2|| : 4.7610 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 | | 0.941456 | | 6 1 | 2 2 | 18 | | 0.248916 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.092628 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.072563 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.050816 | | 1 1 5 2 | 26 22 1 1 | 114 52 | 5979 | 0.046355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9283 % Double Excitation Contribution : 5.0717 % ||T1||/||T2|| : 4.3263 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 | | 0.959566 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.053298 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.085403 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.053255 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.086500 | | 5 4 1 3 | 14 6 1 1 | 14 63 | 7144 | -0.058475 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.054611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194862 Printed all double excitations greater than 0.045041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4791 % Double Excitation Contribution : 3.5209 % ||T1||/||T2|| : 5.2347 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 | | 0.969693 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.054778 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.055470 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.043023 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.045713 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.061350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037528 ******************************************************************************* -------------------------- 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 0.3840154242 10.4495912494 2 0.7022515584 19.1092369681 3 0.7249861069 19.7278755024 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.924233290059746 @@ 6 2 -108.605997155804815 @@ 6 3 -108.583262607295296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9681 % Double Excitation Contribution (+/-): 0.2924 % / 0.7395 % ||T1||/||T2|| : 9.7933 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 | | 0.946143 | | 6 1 | 2 2 | 18 | | 0.294999 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024534 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.034719 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.022282 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.024432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6025 % Double Excitation Contribution (+/-): 0.3994 % / 0.9981 % ||T1||/||T2|| : 8.3997 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 | | 0.835527 | | 5 2 | 1 1 | 33 | | -0.474434 | | 6 1 | 2 2 | 18 | | -0.201426 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | 0.029794 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.036428 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (+) 5848 | 0.025350 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.035707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6338 % Double Excitation Contribution (+/-): 0.3920 % / 0.9743 % ||T1||/||T2|| : 8.4967 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 | | 0.482004 | | 5 2 | 1 1 | 33 | | 0.860025 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | 0.024208 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.029217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 ******************************************************************************* -------------------------- 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 0.4349956720 11.8368343592 2 0.7135003810 19.4153330008 3 0.7268548527 19.7787266616 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.873253042265944 @@ 7 2 -108.594748333239892 @@ 7 3 -108.581393861526493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.8368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7748 % Double Excitation Contribution : 4.2252 % ||T1||/||T2|| : 4.7610 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 | | 0.941456 | | 7 1 | 2 2 | 18 | | 0.248916 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.072563 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.092628 | | 7 1 3 3 | 11 3 1 1 | 83 41 | 4683 | 0.046355 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.050816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195729 Printed all double excitations greater than 0.041111 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9283 % Double Excitation Contribution : 5.0717 % ||T1||/||T2|| : 4.3263 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 | | 0.959566 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.053255 | | 5 1 1 3 | 14 25 1 1 | 14 63 | 7144 | -0.058475 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.086500 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.053298 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.085403 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.054611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194862 Printed all double excitations greater than 0.045041 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4791 % Double Excitation Contribution : 3.5209 % ||T1||/||T2|| : 5.2347 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 | | 0.969693 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.043023 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.045713 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.054778 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.061350 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.055470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.196448 Printed all double excitations greater than 0.037528 ******************************************************************************* -------------------------- 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 0.3840154242 10.4495912494 2 0.7022515584 19.1092369681 3 0.7249861069 19.7278755025 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.924233290059760 @@ 7 2 -108.605997155804630 @@ 7 3 -108.583262607295239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9681 % Double Excitation Contribution (+/-): 0.2924 % / 0.7395 % ||T1||/||T2|| : 9.7933 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 | | 0.946143 | | 7 1 | 2 2 | 18 | | 0.294999 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.024432 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.034719 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024534 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.022282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020317 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6025 % Double Excitation Contribution (+/-): 0.3994 % / 0.9981 % ||T1||/||T2|| : 8.3997 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 | | 0.835527 | | 5 3 | 1 1 | 41 | | -0.474434 | | 7 1 | 2 2 | 18 | | -0.201426 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (+) 4552 | 0.025350 | | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.035707 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | 0.029794 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.036428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198598 Printed all double excitations greater than 0.023643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6338 % Double Excitation Contribution (+/-): 0.3920 % / 0.9743 % ||T1||/||T2|| : 8.4967 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 | | 0.482004 | | 5 3 | 1 1 | 41 | | 0.860025 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | 0.024208 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.029217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023377 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5017208567 13.6525189989 2 0.5176613286 14.0862813030 3 0.9181207655 24.9833369016 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.806527857481228 @@ 8 2 -108.790587385627745 @@ 8 3 -108.390127948705896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1085 % Double Excitation Contribution : 1.8915 % ||T1||/||T2|| : 7.2019 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 | | 0.666401 | | 6 3 | 2 1 | 34 | | 0.210617 | | 7 2 | 1 1 | 17 | | -0.666399 | | 7 2 | 2 1 | 18 | | -0.210616 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.006932 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.006231 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006700 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.007359 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.010704 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007935 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007610 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.006618 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008124 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007157 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006597 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.015131 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008220 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007610 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008656 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.007339 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.007067 | | 1 3 5 2 | 18 11 1 1 | 106 27 | 3096 | 0.006365 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007229 | | 1 3 5 2 | 21 11 1 1 | 109 27 | 3099 | 0.005550 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.007359 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010704 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007935 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007610 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006618 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.007339 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008124 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007157 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006596 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.007067 | | 6 2 2 3 | 9 4 1 1 | 65 35 | 3975 | -0.006365 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007229 | | 6 2 2 3 | 12 4 1 1 | 68 35 | 3978 | -0.005550 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.006932 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.006230 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006699 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.015131 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008220 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007610 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008656 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 6211 | -0.006418 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.006849 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.005810 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007021 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.014753 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.010410 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.006015 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.012069 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.006016 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.014753 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.010410 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008959 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.008449 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.005662 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012069 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.006573 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006573 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.006147 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.006147 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.014272 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.005854 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.014272 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.005854 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.009525 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.009525 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.006215 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 12934 | 0.006418 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.006848 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.005810 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007020 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.012069 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.006015 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012069 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.006016 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.014753 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.010409 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.014753 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.010409 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008960 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.008449 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.005662 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.014272 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.005854 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006573 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.006147 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.006573 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.014272 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.005854 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.006147 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.009525 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.009525 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.006215 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.006932 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.006230 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.006497 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.007610 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007636 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.012685 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.007291 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.006782 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.005737 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.009105 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.005809 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.005702 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.010317 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.006699 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.007031 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.007440 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.007610 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.005598 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.007973 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.009136 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.007339 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.010269 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006034 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007866 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.005685 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.017373 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.011718 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007328 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.006932 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.006231 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.006782 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.007610 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.005598 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.017374 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.011717 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.006497 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.005809 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007326 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.005737 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.010317 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.006699 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.007031 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.007440 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.007610 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007636 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.007973 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.009135 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.007339 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.010268 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006034 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007865 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.005685 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.012685 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.007290 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.009104 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.005702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198099 Printed all double excitations greater than 0.005501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7927 % Double Excitation Contribution : 2.2073 % ||T1||/||T2|| : 6.6561 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 | | 0.670791 | | 7 2 | 1 1 | 17 | | 0.670796 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.032037 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.032037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029714 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4163 % Double Excitation Contribution : 3.5837 % ||T1||/||T2|| : 5.1869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.660410 | | 7 2 | 2 1 | 18 | | 0.667172 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.026002 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.007600 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010157 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.030730 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.009032 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.008832 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025760 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010263 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.008694 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.031001 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.009103 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.010918 | | 6 3 1 1 | 14 2 2 1 | 30 2 | 6323 | 0.007986 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.012275 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | 0.014160 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.012688 | | 5 3 2 1 | 11 2 1 1 | 43 2 | 6336 | 0.010312 | | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | -0.011494 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.013520 | | 5 3 2 1 | 1 3 1 2 | 33 18 | 7654 | 0.017655 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007725 | | 8 3 3 1 | 4 2 1 1 | 64 2 | 6357 | 0.014765 | | 8 3 3 1 | 5 2 1 1 | 65 2 | 6358 | 0.016359 | | 6 4 1 2 | 2 3 1 1 | 2 33 | 8868 | -0.017656 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007763 | | 2 4 5 2 | 15 3 1 1 | 83 33 | 8949 | 0.011287 | | 2 4 5 2 | 13 4 1 1 | 81 34 | 9030 | -0.007842 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | -0.012818 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.014367 | | 8 2 2 1 | 3 2 1 1 | 35 2 | 13051 | -0.010418 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | -0.011499 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | 0.013320 | | 8 2 2 1 | 1 3 1 2 | 33 18 | 14377 | 0.017658 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007759 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | 0.011048 | | 5 2 3 1 | 17 2 1 1 | 57 2 | 13073 | 0.008091 | | 5 2 3 1 | 24 2 1 1 | 64 2 | 13080 | 0.014954 | | 5 2 3 1 | 25 2 1 1 | 65 2 | 13081 | 0.016410 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.012402 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007686 | | 5 1 3 2 | 27 11 1 1 | 67 41 | 16320 | 0.011172 | | 5 1 3 2 | 25 12 1 1 | 65 42 | 16401 | -0.007760 | | 3 1 5 2 | 1 10 1 1 | 69 40 | 16239 | -0.017477 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.015530 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.037168 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.017169 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.011609 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.024684 | | 8 1 1 1 | 7 9 2 2 | 15 36 | 21631 | -0.009037 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.010669 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.030084 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.019787 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.017154 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.026250 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.010525 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.015924 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.019317 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.017972 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.013571 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.019736 | | 7 1 2 1 | 15 9 1 2 | 31 36 | 21647 | 0.014835 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.034639 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.007679 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.029327 | | 4 1 5 1 | 8 8 1 2 | 56 35 | 21616 | -0.011891 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.017007 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.034274 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.007596 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.015369 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.010543 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.029025 | | 8 2 1 2 | 7 14 2 1 | 15 68 | 23423 | -0.011771 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.011489 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.029768 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | -0.019580 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | -0.016976 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.025978 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010418 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.015757 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.019117 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.017787 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | 0.013431 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.019532 | | 7 2 2 2 | 15 14 1 1 | 31 68 | 23439 | 0.014684 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.036831 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.024415 | | 4 2 5 2 | 8 13 1 1 | 56 67 | 23408 | -0.008946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.196384 Printed all double excitations greater than 0.007572 ******************************************************************************* -------------------------- 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. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4661725698 12.6852009049 2 0.5014113540 13.6440969999 3 0.9066118323 24.6701628989 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.842076144425050 @@ 8 2 -108.806837360258100 @@ 8 3 -108.401636881889075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4825 % Double Excitation Contribution (+/-): 0.1292 % / 0.3884 % ||T1||/||T2|| : 13.8644 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 | | 0.662503 | | 6 3 | 2 1 | 34 | | 0.231963 | | 7 2 | 1 1 | 17 | | 0.662493 | | 7 2 | 2 1 | 18 | | 0.231959 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003324 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.003183 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004938 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003941 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003009 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.003349 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003576 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.003744 | | 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.003119 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.003765 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006013 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004493 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003692 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003120 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003052 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.003183 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004939 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003941 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003009 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.003349 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | -0.003662 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003576 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.003743 | | 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | -0.003119 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003121 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003052 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003324 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.007595 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.003765 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003025 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006013 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006861 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.004493 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003692 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 6211 | 0.003126 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003343 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003398 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.006931 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005070 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.002902 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004137 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003739 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004287 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003991 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005348 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | -0.003249 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.003790 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003307 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.002953 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003048 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004666 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.005970 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.003225 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003275 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003300 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.003311 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.006469 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.004583 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.002980 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 12934 | 0.003125 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003343 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003398 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005348 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.002902 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004137 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.003739 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.006931 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005070 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004286 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003991 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.006468 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003307 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003048 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004666 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.005970 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.003225 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.002953 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003275 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003300 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003311 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.004583 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003249 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.003790 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.002980 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003721 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.003406 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003578 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003088 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | 0.003543 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003058 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005831 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003480 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | 0.003130 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.004203 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003485 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.004823 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.003254 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.003425 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | 0.003300 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003436 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.003757 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.003630 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004332 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.003581 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003378 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004827 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003630 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008677 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004566 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003721 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003406 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003578 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003088 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006861 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | 0.003130 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.003757 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008677 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004566 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.003543 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003484 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.004823 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003253 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003425 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003300 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003436 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003058 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.003629 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004331 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003582 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003377 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004827 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003629 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007595 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005830 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003025 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003480 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004202 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.003662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3137 % Double Excitation Contribution (+/-): 0.1612 % / 0.5251 % ||T1||/||T2|| : 12.0294 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 | | 0.670398 | | 6 3 | 2 1 | 34 | | 0.212133 | | 7 2 | 1 1 | 17 | | -0.670391 | | 7 2 | 2 1 | 18 | | -0.212130 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003934 | | 5 3 1 2 | 7 11 2 1 | 35 27 | (-) 3025 | -0.003487 | | 5 3 1 2 | 15 11 2 1 | 43 27 | (-) 3033 | -0.003369 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006487 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | -0.003604 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | 0.003674 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004512 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003674 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004320 | | 5 3 1 2 | 9 12 1 1 | 9 28 | (-) 3114 | -0.003386 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004245 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006507 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004530 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004017 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (+) 3071 | -0.003486 | | 7 3 3 2 | 9 11 1 1 | 81 27 | (-) 3071 | -0.003691 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | 0.003614 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.006487 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003604 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003674 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (+) 3935 | 0.003486 | | 5 2 1 3 | 25 4 1 1 | 25 35 | (-) 3935 | 0.003691 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | -0.004511 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (+) 3960 | 0.004372 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | 0.003674 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004320 | | 5 2 1 3 | 25 4 2 1 | 53 35 | (-) 3963 | 0.003386 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003614 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | 0.003933 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (-) 3889 | 0.003486 | | 1 2 5 3 | 14 3 1 1 | 102 34 | (-) 3897 | 0.003369 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.007723 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.004245 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003944 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.006507 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.007546 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | -0.004530 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | 0.004017 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003444 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003531 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.004361 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.003902 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.006141 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004361 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.003902 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.015710 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | -0.006198 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (+) 6276 | 0.009012 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.011658 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | 0.003719 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.006219 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.003719 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.004983 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003394 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.003800 | | 5 4 2 2 | 22 5 1 1 | 54 35 | (-) 9086 | 0.005437 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | 0.004783 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006110 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | -0.003486 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | 0.003433 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | 0.003356 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (+) 11101 | -0.003737 | | 2 1 5 3 | 9 21 1 1 | 77 59 | (-) 11101 | 0.005437 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | -0.003445 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | 0.003531 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.006140 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.004361 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | -0.003902 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.015710 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.006198 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | 0.004361 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003902 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.011659 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.006219 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | 0.004983 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (+) 16449 | 0.003737 | | 7 1 1 2 | 14 13 2 1 | 30 43 | (-) 16449 | -0.005437 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004783 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.006110 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003486 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003433 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.003357 | | 3 1 5 2 | 9 2 1 1 | 77 32 | (-) 15583 | -0.005437 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | -0.003394 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.003800 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.003933 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.003486 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | -0.003791 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.003799 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.005835 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004789 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.005531 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003602 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003392 | | 8 1 1 1 | 8 13 2 2 | 16 40 | (-) 21856 | 0.003320 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.003676 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.005186 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | -0.003369 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | -0.003537 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.003516 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.003738 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.003500 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004005 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.004592 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | 0.003691 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.003688 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.005164 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003955 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.009272 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.004770 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003933 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.003487 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003792 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007546 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003500 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.009271 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004770 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | 0.003799 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003602 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003676 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.005185 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.003369 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.003537 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | 0.003516 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003738 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004005 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004592 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.003691 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003688 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005164 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003954 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.007723 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005835 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003944 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004789 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005531 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (+) 23408 | 0.004372 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003392 | | 8 3 1 3 | 1 3 1 1 | 1 72 | (-) 23633 | -0.003320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.003314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8304 % Double Excitation Contribution (+/-): 0.3166 % / 0.8530 % ||T1||/||T2|| : 9.1922 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 | | -0.229684 | | 6 3 | 2 1 | 34 | | 0.658599 | | 7 2 | 1 1 | 17 | | -0.229671 | | 7 2 | 2 1 | 18 | | 0.658560 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.009777 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.007285 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012243 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.006627 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.009779 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (+) 3959 | 0.017548 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.007285 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (+) 3961 | 0.008848 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.006627 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012241 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | -0.004532 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (+) 3909 | -0.004379 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.006100 | | 6 3 1 1 | 14 2 2 1 | 30 2 | (-) 6323 | -0.005057 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.005630 | | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | -0.010264 | | 5 3 2 1 | 7 2 1 1 | 39 2 | (-) 6332 | -0.005607 | | 5 3 2 1 | 3 2 1 2 | 35 17 | (-) 7573 | 0.009815 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (+) 6277 | -0.005543 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.005752 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (+) 6357 | 0.005543 | | 8 3 3 1 | 4 2 1 1 | 64 2 | (-) 6357 | -0.009308 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004530 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006739 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (+) 8869 | -0.009850 | | 6 4 1 2 | 1 4 1 1 | 1 34 | (+) 8950 | 0.004798 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005753 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (+) 9031 | -0.006307 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004729 | | 7 2 1 1 | 15 2 2 1 | 31 2 | (-) 13047 | 0.005606 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | -0.010265 | | 8 2 2 1 | 3 2 1 2 | 35 17 | (-) 14296 | 0.009814 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.005752 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.006098 | | 5 2 3 1 | 17 2 1 1 | 57 2 | (-) 13073 | -0.005057 | | 5 2 3 1 | 24 2 1 1 | 64 2 | (-) 13080 | -0.009307 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.005629 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (+) 16206 | 0.005915 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (+) 16287 | -0.005778 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005755 | | 5 1 3 2 | 28 11 1 1 | 68 41 | (+) 16321 | 0.004798 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (+) 16402 | -0.006307 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004729 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004531 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006739 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (+) 16240 | -0.009851 | | 8 1 1 1 | 1 7 1 2 | 1 34 | (-) 21505 | -0.007336 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.016660 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.008146 | | 8 1 1 1 | 4 8 1 2 | 4 35 | (+) 21564 | 0.005278 | | 8 1 1 1 | 1 9 1 2 | 1 36 | (-) 21617 | 0.006685 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | 0.013320 | | 8 1 1 1 | 7 9 2 2 | 15 36 | (-) 21631 | 0.004471 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.006255 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (+) 21476 | 0.009121 | | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.015180 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | -0.007136 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | 0.010377 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (+) 21480 | -0.007164 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | 0.008909 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.013451 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.005310 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.008367 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | -0.010379 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.009999 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (+) 21589 | 0.007339 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | -0.009082 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (+) 21592 | 0.007055 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | -0.006972 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.010114 | | 7 1 2 1 | 15 9 1 2 | 31 36 | (-) 21647 | -0.007548 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.015627 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | 0.015500 | | 4 1 5 1 | 8 8 1 2 | 56 35 | (-) 21616 | 0.005873 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | 0.004532 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.008147 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (+) 23299 | 0.004380 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.015629 | | 8 2 1 2 | 8 12 2 1 | 16 66 | (-) 23312 | -0.007336 | | 8 2 1 2 | 4 13 1 1 | 4 67 | (+) 23356 | 0.005279 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (+) 23409 | -0.008850 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.006256 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | 0.015501 | | 8 2 1 2 | 7 14 2 1 | 15 68 | (-) 23423 | 0.005874 | | 8 2 1 2 | 8 14 2 1 | 16 68 | (-) 23424 | 0.006686 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (+) 23268 | 0.009121 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.015179 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | -0.007138 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | 0.010379 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (+) 23272 | -0.007164 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | 0.008908 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.013453 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.005311 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.008366 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | -0.010381 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.010001 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (+) 23381 | 0.007339 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | -0.009082 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (+) 23384 | 0.007056 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | -0.006973 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.010115 | | 7 2 2 2 | 15 14 1 1 | 31 68 | (-) 23439 | -0.007548 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.016663 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (+) 23407 | -0.017549 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | 0.013321 | | 4 2 5 2 | 8 13 1 1 | 56 67 | (-) 23408 | 0.004471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 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 : -109.3082487142213353 Iter. 1: Coupled cluster CCSD energy : -109.3003899558718643 Iter. 2: Coupled cluster CCSD energy : -109.3069456740263661 Iter. 3: Coupled cluster CCSD energy : -109.3076656262896762 Iter. 4: Coupled cluster CCSD energy : -109.3078460318416916 Iter. 5: Coupled cluster CCSD energy : -109.3078698137609024 Iter. 6: Coupled cluster CCSD energy : -109.3078756629121102 Iter. 7: Coupled cluster CCSD energy : -109.3078765937962658 Iter. 8: Coupled cluster CCSD energy : -109.3078766826599661 Iter. 9: Coupled cluster CCSD energy : -109.3078766629344472 Iter. 10: Coupled cluster CCSD energy : -109.3078766670516586 CCSD energy converged to within 0.10D-07 is -109.307876667052 Final 2-norm of the CC vector function: 3.41235331D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361523253 Total RSTAR energy: -109.3082487142 Total CCSD energy: -109.3078766671 +--------------------------------------------+ ! 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 0.6108277899 16.6214696781 2 0.6812419331 18.5375359810 3 0.7263364790 19.7646209967 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.697048877115620 @@ 1 2 -108.626634733969567 @@ 1 3 -108.581540188018337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4167 % Double Excitation Contribution : 5.5833 % ||T1||/||T2|| : 4.1122 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 | | 0.951628 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.057352 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.080237 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.053079 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.080237 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.053079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194337 Printed all double excitations greater than 0.047258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6609 % Double Excitation Contribution : 5.3391 % ||T1||/||T2|| : 4.2107 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 | | 0.603561 | | 2 2 | 1 1 | 55 | | 0.269511 | | 3 3 | 1 1 | 70 | | 0.269509 | | 5 5 | 1 1 | 85 | | 0.646757 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.047387 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.051436 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.047651 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.049769 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.049769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194588 Printed all double excitations greater than 0.046213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9526 % Double Excitation Contribution : 7.0474 % ||T1||/||T2|| : 3.6317 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 | | -0.685735 | | 5 5 | 1 1 | 85 | | 0.662428 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.083099 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.083099 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.068640 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.068640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.192824 Printed all double excitations greater than 0.053094 -------------------------- 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 0.5623973338 15.3036099296 2 0.6566100806 17.8672691781 3 0.7065983762 19.2275198965 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.745479333219990 @@ 1 2 -108.651266586495737 @@ 1 3 -108.601278290865423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6539 % Double Excitation Contribution (+/-): 0.3428 % / 1.0033 % ||T1||/||T2|| : 8.5608 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 | | 0.943854 | | 5 5 | 1 1 | 85 | | -0.229342 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.036447 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.024484 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.036447 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.024484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198649 Printed all double excitations greater than 0.023204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5001 % Double Excitation Contribution (+/-): 0.2578 % / 1.2421 % ||T1||/||T2|| : 8.1037 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 | | 0.703148 | | 5 5 | 1 1 | 85 | | 0.667375 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.025581 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.025581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8564 % Double Excitation Contribution (+/-): 0.3244 % / 0.8192 % ||T1||/||T2|| : 9.2976 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 | | -0.223652 | | 2 2 | 1 1 | 55 | | -0.659132 | | 3 3 | 1 1 | 70 | | -0.659109 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.026509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021388 ******************************************************************************* -------------------------- 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 0.5478186848 14.9069047095 2 0.6380938780 17.3634176751 3 0.6831712193 18.5900345308 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.760057982250089 @@ 2 2 -108.669782789093702 @@ 2 3 -108.624705447707896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2922 % Double Excitation Contribution : 8.7078 % ||T1||/||T2|| : 3.2379 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 | | 0.923703 | | 6 5 | 2 1 | 67 | | 0.200948 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.099825 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.060706 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.164815 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.075178 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.064519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6337 % Double Excitation Contribution : 5.3663 % ||T1||/||T2|| : 4.1994 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 | | 0.960416 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.074642 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.077636 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.051009 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.075998 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.051171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194560 Printed all double excitations greater than 0.046331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0422 % Double Excitation Contribution : 3.9578 % ||T1||/||T2|| : 4.9261 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 | | 0.962657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.062551 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.045571 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.043349 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.044215 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039788 ******************************************************************************* -------------------------- 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 0.4567052619 12.4275823529 2 0.6247949716 17.0015360234 3 0.6727523316 18.3065221734 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.851171405129051 @@ 2 2 -108.683081695498998 @@ 2 3 -108.635124335447387 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5183 % Double Excitation Contribution (+/-): 0.2254 % / 1.2562 % ||T1||/||T2|| : 8.1542 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 | | 0.939368 | | 6 5 | 2 1 | 67 | | 0.302589 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.025343 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.050248 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.029074 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.026184 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.028313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.3219 % / 1.2022 % ||T1||/||T2|| : 8.0382 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 | | 0.288124 | | 2 1 | 1 2 | 16 | | 0.936338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.025465 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.037263 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.038417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7000 % Double Excitation Contribution (+/-): 0.2643 % / 1.0357 % ||T1||/||T2|| : 8.7134 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 | | 0.926526 | | 2 1 | 1 2 | 16 | | -0.295495 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.025321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022804 ******************************************************************************* -------------------------- 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 0.5478186848 14.9069047095 2 0.6380938780 17.3634176751 3 0.6831712193 18.5900345308 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.760057982250103 @@ 3 2 -108.669782789093574 @@ 3 3 -108.624705447707910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2922 % Double Excitation Contribution : 8.7078 % ||T1||/||T2|| : 3.2379 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 | | 0.923703 | | 7 5 | 2 1 | 67 | | 0.200948 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.164815 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.075178 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.060706 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.099825 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.064519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6337 % Double Excitation Contribution : 5.3663 % ||T1||/||T2|| : 4.1994 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 | | 0.960416 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.074642 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.075998 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.051171 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.077636 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.051009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194560 Printed all double excitations greater than 0.046331 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0422 % Double Excitation Contribution : 3.9578 % ||T1||/||T2|| : 4.9261 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 | | 0.962657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.045571 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.062551 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.043349 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.044215 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.042990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.196002 Printed all double excitations greater than 0.039788 ******************************************************************************* -------------------------- 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 0.4567052619 12.4275823529 2 0.6247949716 17.0015360234 3 0.6727523316 18.3065221734 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.851171405129051 @@ 3 2 -108.683081695498885 @@ 3 3 -108.635124335447401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5183 % Double Excitation Contribution (+/-): 0.2254 % / 1.2562 % ||T1||/||T2|| : 8.1542 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 | | 0.939368 | | 7 5 | 2 1 | 67 | | 0.302589 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.028313 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.026184 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.050248 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.029074 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.025343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198513 Printed all double excitations greater than 0.024345 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4759 % Double Excitation Contribution (+/-): 0.3219 % / 1.2022 % ||T1||/||T2|| : 8.0382 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 | | 0.288124 | | 3 1 | 1 2 | 16 | | 0.936338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.025465 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.038417 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.037263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198470 Printed all double excitations greater than 0.024691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7000 % Double Excitation Contribution (+/-): 0.2643 % / 1.0357 % ||T1||/||T2|| : 8.7134 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 | | 0.926526 | | 3 1 | 1 2 | 16 | | -0.295495 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.025321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198696 Printed all double excitations greater than 0.022804 ******************************************************************************* -------------------------- 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 0.7265495415 19.7704187222 2 0.7311922321 19.8967527589 3 0.9397084170 25.5707667808 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.581327125521454 @@ 4 2 -108.576684434957272 @@ 4 3 -108.368168250033250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9743 % Double Excitation Contribution : 4.0257 % ||T1||/||T2|| : 4.8827 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 | | 0.689111 | | 3 2 | 1 1 | 17 | | 0.689111 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.040924 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.040924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1407 % Double Excitation Contribution : 3.8593 % ||T1||/||T2|| : 4.9911 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 | | -0.689840 | | 3 2 | 1 1 | 17 | | 0.689840 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | 20 | 0.008733 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010109 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010109 | | 3 2 1 1 | 1 5 1 2 | 1 20 | 1540 | -0.008733 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.013469 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.011575 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.010699 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.010922 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.013469 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011575 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.010922 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.021814 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.015219 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.030028 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.016986 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.013469 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.010922 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011575 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.010699 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.013469 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.010922 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.011575 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.014414 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | -0.014414 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | -0.014414 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.014414 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.025438 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.009702 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.021814 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.030028 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.015219 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.016986 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.025438 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.009702 | | 4 1 1 1 | 3 7 2 2 | 11 34 | 8354 | -0.008580 | | 4 1 1 1 | 6 7 2 2 | 14 34 | 8357 | 0.008495 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.036031 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013181 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.016212 | | 4 1 1 1 | 7 8 2 2 | 15 35 | 8412 | -0.008233 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.036031 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.008771 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.018611 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.008790 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.032774 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.019166 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.008790 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.020474 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.028615 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.011383 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.020697 | | 2 1 3 1 | 13 8 1 2 | 44 35 | 8441 | 0.008080 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.010524 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.008790 | | 3 2 2 2 | 1 11 1 1 | 17 65 | 10034 | 0.008580 | | 3 2 2 2 | 4 11 1 1 | 20 65 | 10037 | -0.008495 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.036031 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.008771 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.018611 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.032774 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.019166 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.008790 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.036031 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013181 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.016212 | | 2 2 3 2 | 5 12 1 1 | 36 66 | 10107 | 0.008233 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.020474 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.028615 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.011383 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.020697 | | 8 2 5 2 | 4 12 1 1 | 50 66 | 10121 | 0.008080 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.010524 | | 3 5 2 5 | 7 13 1 1 | 23 97 | 11768 | -0.008080 | | 2 5 3 5 | 7 13 1 1 | 38 97 | 11783 | 0.008080 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.010636 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.008669 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.012090 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009307 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.030988 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.018047 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.010636 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.008669 | | 3 5 5 2 | 1 9 1 1 | 69 41 | 15998 | -0.008336 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.008834 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.012090 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009307 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.030988 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.018047 | | 8 2 2 5 | 1 1 1 1 | 33 69 | 18286 | 0.008336 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.008834 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010664 | | 3 2 5 5 | 5 1 1 1 | 73 69 | 18326 | 0.008244 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010664 | | 3 2 5 5 | 1 5 1 1 | 69 73 | 18654 | -0.008244 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.008141 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.023125 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.014182 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.009505 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.008798 | | 7 5 2 1 | 9 7 1 2 | 25 35 | 21427 | -0.007933 | | 7 5 2 1 | 2 13 1 2 | 18 41 | 21756 | 0.008026 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.010162 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.021104 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.014182 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.008881 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.008798 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.010162 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.021104 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.014182 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.008881 | | 7 6 2 2 | 1 12 1 1 | 17 68 | 23267 | 0.007933 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.008141 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.023125 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.014182 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.009505 | | 4 7 5 3 | 2 1 1 1 | 50 73 | 23580 | -0.008026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.196103 Printed all double excitations greater than 0.007858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.6244 % Double Excitation Contribution : 67.3756 % ||T1||/||T2|| : 0.6959 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 | | 0.568950 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.364979 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.634605 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.202679 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.202679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.114236 Printed all double excitations greater than 0.164165 ******************************************************************************* -------------------------- 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 0.7190066766 19.5651669259 2 0.7317914112 19.9130572507 3 0.9690671849 26.3696594940 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.588869990473441 @@ 4 2 -108.576085255887733 @@ 4 3 -108.338809482136782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8832 % Double Excitation Contribution (+/-): 0.2250 % / 0.8918 % ||T1||/||T2|| : 9.4095 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 | | 0.698342 | | 3 2 | 1 1 | 17 | | 0.698342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004375 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004828 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004828 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | 0.004375 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005760 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005028 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (+) 58 | 0.004251 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006792 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005799 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005431 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.004676 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.010434 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007448 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.014027 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.008104 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (+) 2431 | 0.004251 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.006792 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005431 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005799 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.005760 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005028 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.007426 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.007610 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.007426 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.008788 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.013029 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.004593 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.004228 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.004676 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.010434 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.014027 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007448 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.008104 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.008788 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013029 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.004228 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.004593 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004521 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006305 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (-) 8357 | -0.004351 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.016621 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.006951 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008268 | | 4 1 1 1 | 7 8 2 2 | 15 35 | (-) 8412 | 0.004385 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.015791 | | 3 1 2 1 | 11 8 1 2 | 27 35 | (-) 8424 | 0.004343 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.009193 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009233 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011188 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.017076 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008508 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009670 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004489 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008337 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010457 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.010359 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014666 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004732 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005963 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006051 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010471 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004558 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005336 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | 0.004521 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006305 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (-) 10037 | -0.004351 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.015791 | | 3 2 2 2 | 2 12 1 1 | 18 66 | (-) 10089 | 0.004343 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.009233 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.011188 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.017076 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.008508 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.009670 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004489 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.016621 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.006951 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.008268 | | 2 2 3 2 | 5 12 1 1 | 36 66 | (-) 10107 | 0.004385 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.008337 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.010457 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.010359 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.014666 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.004732 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.005963 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006051 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.010471 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004558 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005336 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.009193 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005934 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004405 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006045 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004613 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.015187 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.008849 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.005934 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004405 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.004632 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006045 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004613 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015187 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.008849 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004632 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005189 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005189 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.004995 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.006505 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.004407 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.012842 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.007305 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005234 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005063 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.004868 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.004403 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008312 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004697 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.005063 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008312 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004697 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.004868 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.004995 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.004407 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.006505 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.012842 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.007305 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005234 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | -0.004403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198880 Printed all double excitations greater than 0.004227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7706 % Double Excitation Contribution (+/-): 0.2370 % / 0.9925 % ||T1||/||T2|| : 8.9632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.699281 | | 3 2 | 1 1 | 17 | | 0.699281 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005969 | | 3 2 1 1 | 5 1 2 1 | 20 1 | (-) 20 | -0.004443 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005049 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005049 | | 3 2 1 1 | 1 5 1 2 | 1 20 | (-) 1540 | -0.004443 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.005971 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005177 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.005971 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005177 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005140 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011079 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007724 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.014798 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.008749 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.005971 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005177 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.005971 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005177 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.007838 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.004803 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.004803 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.005701 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006127 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.005701 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.009791 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.013319 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.004710 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005140 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.011079 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.014798 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.007724 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.008749 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.009791 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.013319 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.004710 | | 4 1 1 1 | 3 7 2 2 | 11 34 | (-) 8354 | 0.004851 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006426 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.018984 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007063 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.008439 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.017230 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010437 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.009246 | | 2 1 3 1 | 2 18 1 1 | 33 18 | (-) 7512 | -0.004468 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.011121 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.017326 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.008266 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.009535 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004468 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.008279 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.010434 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.010232 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.014710 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.004691 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.005979 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.005979 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.010530 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004541 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005376 | | 8 1 5 1 | 2 18 1 1 | 48 18 | (-) 7527 | 0.004468 | | 3 2 2 2 | 1 11 1 1 | 17 65 | (-) 10034 | -0.004851 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006426 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.017230 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.009246 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.011121 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.017326 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.008266 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.009535 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | 0.004468 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.018984 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007063 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.008439 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.008279 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.010434 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.010232 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.014710 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.004691 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.005979 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.005979 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.010530 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | -0.004541 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005376 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.010437 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.005820 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004480 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | -0.005869 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | -0.004532 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.015259 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.009206 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.005820 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | -0.004480 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.004697 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.005869 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004532 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.015259 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.009206 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.004697 | | 3 2 5 5 | 1 1 1 1 | 69 69 | (-) 18322 | 0.004672 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005188 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005188 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.006556 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007611 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.007764 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.014586 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.009261 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006040 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.004513 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005183 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008005 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.005095 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.004513 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.008005 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | 0.005095 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.006556 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.007764 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.007611 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.014586 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.009261 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006040 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198767 Printed all double excitations greater than 0.004435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3709 % Double Excitation Contribution (+/-): 0.2834 % / 1.3457 % ||T1||/||T2|| : 7.7707 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 | | 0.986541 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.040842 | | 6 1 3 5 | 2 12 1 1 | 34 100 | (-) 25076 | -0.026154 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.040842 | | 4 1 5 5 | 2 12 1 1 | 50 100 | (-) 25092 | -0.026154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025527 ******************************************************************************* -------------------------- 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 0.5073593340 13.8059497703 2 0.6034024944 16.4194171095 3 0.6444133486 17.5353792200 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.800517333038442 @@ 5 2 -108.704474172609721 @@ 5 3 -108.663463318406656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5704 % Double Excitation Contribution : 3.4296 % ||T1||/||T2|| : 5.3064 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 | | -0.665303 | | 7 3 | 1 1 | 73 | | 0.665303 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.056067 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.056067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0485 % Double Excitation Contribution : 4.9515 % ||T1||/||T2|| : 4.3813 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 | | -0.371305 | | 5 1 | 1 2 | 29 | | 0.791984 | | 6 2 | 1 1 | 57 | | -0.286348 | | 7 3 | 1 1 | 73 | | -0.286348 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.054355 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.064214 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.048238 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.048238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.194986 Printed all double excitations greater than 0.044504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7829 % Double Excitation Contribution : 6.2171 % ||T1||/||T2|| : 3.8839 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 | | -0.626965 | | 5 1 | 1 2 | 29 | | -0.507583 | | 6 2 | 1 1 | 57 | | -0.350522 | | 7 3 | 1 1 | 73 | | -0.350522 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.059217 | | 7 2 3 2 | 15 2 1 1 | 87 56 | 6412 | -0.050421 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.062700 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.062700 | | 5 3 1 3 | 11 3 2 1 | 39 72 | 8204 | -0.050421 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.059217 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.061186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193683 Printed all double excitations greater than 0.049868 ******************************************************************************* -------------------------- 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 0.4153490007 11.3022212400 2 0.4576292894 12.4527264191 3 0.5864095579 15.9570157843 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.892527666326586 @@ 5 2 -108.850247377671337 @@ 5 3 -108.721467109157217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4090 % Double Excitation Contribution (+/-): 0.1484 % / 0.4426 % ||T1||/||T2|| : 12.9692 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 | | 0.650240 | | 6 2 | 2 1 | 58 | | 0.255989 | | 7 3 | 1 1 | 73 | | 0.650240 | | 7 3 | 2 1 | 74 | | 0.255989 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009877 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006250 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007226 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.005308 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004027 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004750 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003325 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003169 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006683 | | 7 2 3 2 | 9 4 1 1 | 81 58 | (-) 6636 | -0.003127 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.004269 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.003811 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003132 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003325 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003169 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.004269 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.003811 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.006683 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003132 | | 5 3 1 3 | 5 5 2 1 | 33 74 | (-) 8428 | -0.003127 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.007226 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008143 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.005308 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004494 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003333 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005005 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003244 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | 0.003104 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005507 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009877 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006250 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004027 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004750 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003427 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003367 | | 5 5 1 5 | 25 3 1 1 | 25 87 | (-) 9915 | 0.003187 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003427 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003367 | | 5 5 1 5 | 12 3 2 1 | 40 87 | (-) 9930 | 0.003187 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003611 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003771 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003777 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007902 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003790 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.007902 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003790 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003292 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008020 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005709 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008020 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005709 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003777 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004741 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.004822 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003539 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003277 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003292 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.005698 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003985 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.003842 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.007776 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004481 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008595 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003964 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003587 | | 2 1 5 2 | 10 6 1 1 | 78 36 | (+) 15863 | 0.003114 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004091 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005738 | | 2 1 5 2 | 4 9 1 1 | 72 39 | (-) 16106 | 0.003180 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008595 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.003964 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005738 | | 6 4 1 3 | 12 4 2 1 | 28 61 | (-) 17888 | 0.003180 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.005895 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003451 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003917 | | 6 6 1 5 | 5 7 1 1 | 5 72 | (-) 18778 | 0.003192 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003611 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003771 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008020 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005709 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003777 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003790 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003277 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.007902 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003790 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003292 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003777 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008020 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005709 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004741 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.004822 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003539 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.007902 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003292 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008595 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.003964 | | 7 4 1 2 | 1 4 1 1 | 1 34 | (-) 22343 | 0.003180 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005738 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.005895 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003451 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.003842 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.007776 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004481 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008595 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.003964 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003587 | | 5 1 3 3 | 22 6 1 1 | 62 44 | (+) 23234 | 0.003114 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004091 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005738 | | 5 1 3 3 | 16 9 1 1 | 56 47 | (-) 23477 | -0.003180 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.005698 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003985 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003917 | | 7 7 1 5 | 5 7 1 1 | 5 72 | (-) 25501 | 0.003192 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003325 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003325 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008143 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005507 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004494 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003333 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005005 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003244 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | -0.003104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.003075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3708 % Double Excitation Contribution (+/-): 0.1119 % / 0.5173 % ||T1||/||T2|| : 12.5670 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 | | 0.661047 | | 6 2 | 2 1 | 58 | | 0.234826 | | 7 3 | 1 1 | 73 | | -0.661047 | | 7 3 | 2 1 | 74 | | -0.234826 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010117 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006246 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010426 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006986 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003482 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004863 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006443 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004063 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006416 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003632 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003980 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004243 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003832 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003502 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003970 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003211 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003440 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003551 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.005718 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005171 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004101 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003295 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003248 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003211 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003440 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.005171 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004101 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003295 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.003551 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.005718 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003248 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005299 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010426 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005250 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006443 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004063 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006416 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003632 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004243 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003832 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003502 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003970 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006986 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010117 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006246 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003482 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.004863 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003980 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003750 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003861 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003752 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.007844 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003814 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008187 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005996 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004278 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004191 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004724 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005048 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003784 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003694 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003369 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003335 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006526 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004385 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003815 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004263 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008123 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004563 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008423 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.003867 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003566 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003585 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004247 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005686 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003900 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003750 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003861 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004278 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004191 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003694 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003369 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.007844 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003814 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003335 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003752 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008187 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.005996 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.004724 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005048 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003784 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003815 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003566 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004263 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008123 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004563 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008423 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.003867 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003585 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004247 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005686 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006526 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004385 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003900 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.003780 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004475 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.003954 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005163 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003547 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005225 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003410 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005315 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003822 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003780 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004475 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.003954 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005163 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005299 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003547 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005250 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005225 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003410 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005315 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7228 % Double Excitation Contribution (+/-): 0.2549 % / 1.0223 % ||T1||/||T2|| : 8.7917 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 | | -0.375939 | | 5 1 | 1 2 | 29 | | 0.888379 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.022852 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031379 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022603 ******************************************************************************* -------------------------- 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 0.4334064640 11.7935898112 2 0.7144992831 19.4425145114 3 0.7221854884 19.6516667965 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.874470203042677 @@ 6 2 -108.593377383908162 @@ 6 3 -108.585691178621346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4856 % Double Excitation Contribution : 5.5144 % ||T1||/||T2|| : 4.1394 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 | | 0.933405 | | 6 1 | 2 2 | 18 | | 0.253854 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.118281 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.075232 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.058806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5588 % Double Excitation Contribution : 6.4412 % ||T1||/||T2|| : 3.8112 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 | | 0.946145 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.057287 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.086553 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.057413 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.090081 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.059338 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.051503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193452 Printed all double excitations greater than 0.050759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7476 % Double Excitation Contribution : 4.2524 % ||T1||/||T2|| : 4.7451 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 | | 0.967540 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.043592 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.046475 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.059435 | | 6 1 1 1 | 3 18 2 2 | 19 45 | 12986 | 0.042908 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.044775 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.044119 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.042732 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.053266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041243 ******************************************************************************* -------------------------- 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 0.3818635051 10.3910345530 2 0.7006845432 19.0665963160 3 0.7201954715 19.5975156819 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.926013161951644 @@ 6 2 -108.607192123815665 @@ 6 3 -108.587681195528958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.2317 % / 0.9567 % ||T1||/||T2|| : 9.1185 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 | | 0.943006 | | 6 1 | 2 2 | 18 | | 0.301390 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.023899 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.041420 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.025068 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.022722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4175 % Double Excitation Contribution (+/-): 0.2502 % / 1.3323 % ||T1||/||T2|| : 7.8862 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 | | 0.809663 | | 5 2 | 1 1 | 33 | | -0.499871 | | 6 1 | 2 2 | 18 | | -0.230289 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.038247 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.036487 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.028423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3828 % Double Excitation Contribution (+/-): 0.2842 % / 1.3330 % ||T1||/||T2|| : 7.7997 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 | | 0.500487 | | 5 2 | 1 1 | 33 | | 0.846132 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.025735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025434 ******************************************************************************* -------------------------- 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 0.4334064640 11.7935898112 2 0.7144992831 19.4425145114 3 0.7221854884 19.6516667965 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.874470203042691 @@ 7 2 -108.593377383908035 @@ 7 3 -108.585691178621346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4856 % Double Excitation Contribution : 5.5144 % ||T1||/||T2|| : 4.1394 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 | | 0.933405 | | 7 1 | 2 2 | 18 | | 0.253854 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.075232 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.118281 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.058806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5588 % Double Excitation Contribution : 6.4412 % ||T1||/||T2|| : 3.8112 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 | | 0.946145 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.057413 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.090081 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.057287 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.086553 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.051503 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.059338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.193452 Printed all double excitations greater than 0.050759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7476 % Double Excitation Contribution : 4.2524 % ||T1||/||T2|| : 4.7451 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 | | 0.967540 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.043592 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.044775 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.044119 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.042732 | | 7 2 1 2 | 2 2 1 1 | 2 56 | 18364 | 0.042908 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.046475 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.053266 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.059435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195701 Printed all double excitations greater than 0.041243 ******************************************************************************* -------------------------- 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 0.3818635051 10.3910345530 2 0.7006845432 19.0665963160 3 0.7201954715 19.5975156819 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.926013161951644 @@ 7 2 -108.607192123815608 @@ 7 3 -108.587681195528916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8116 % Double Excitation Contribution (+/-): 0.2317 % / 0.9567 % ||T1||/||T2|| : 9.1185 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 | | 0.943006 | | 7 1 | 2 2 | 18 | | 0.301390 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.022722 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.041420 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.023899 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.025068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4175 % Double Excitation Contribution (+/-): 0.2502 % / 1.3323 % ||T1||/||T2|| : 7.8862 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 | | 0.809663 | | 5 3 | 1 1 | 41 | | -0.499871 | | 7 1 | 2 2 | 18 | | -0.230289 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.036487 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.038247 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.028423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198411 Printed all double excitations greater than 0.025159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3828 % Double Excitation Contribution (+/-): 0.2842 % / 1.3330 % ||T1||/||T2|| : 7.7997 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 | | 0.500487 | | 5 3 | 1 1 | 41 | | 0.846132 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.025735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198376 Printed all double excitations greater than 0.025434 ******************************************************************************* -------------------------- 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 0.4946641574 13.4604964417 2 0.5073593734 13.8059508433 3 0.9103373130 24.7715383850 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.813212509657646 @@ 8 2 -108.800517293609531 @@ 8 3 -108.397539354042209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5421 % Double Excitation Contribution : 2.4579 % ||T1||/||T2|| : 6.2996 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 | | 0.663546 | | 6 3 | 2 1 | 34 | | 0.212739 | | 7 2 | 1 1 | 17 | | -0.663546 | | 7 2 | 2 1 | 18 | | -0.212739 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008834 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.007940 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.010570 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.010041 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009592 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.008187 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010268 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008503 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007761 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006480 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.015853 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008550 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010268 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009161 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.010695 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007713 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009407 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007944 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.010041 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009592 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.008187 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010268 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.010695 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007713 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008502 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007761 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006480 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009407 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007944 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008835 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.007940 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.010570 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.015853 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008550 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010268 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009161 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007691 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007680 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.016296 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.011882 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007021 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007577 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.016115 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007577 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.006590 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.007047 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.016296 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.011882 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007021 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009056 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.010309 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.007623 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.016115 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.006590 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007565 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007565 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007054 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007054 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.017629 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008015 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.017629 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008015 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011587 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011587 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008491 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006495 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007691 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007680 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007021 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.016115 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007577 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.016115 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007577 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.006590 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.007047 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.016296 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.011882 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.016296 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.011882 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009056 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.010309 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007021 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.007623 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.006590 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.017629 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008015 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007565 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007054 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007565 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.017629 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008015 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007054 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011587 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011587 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008491 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006495 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008835 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.007940 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010268 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010538 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.007647 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009273 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007430 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010543 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007613 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006493 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.011232 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.010570 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.008438 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.007252 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010268 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007517 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.008009 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.010230 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.010695 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.011525 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006690 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008083 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006339 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007713 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.014865 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015533 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.006847 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008834 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.007940 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010268 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007517 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.014865 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015533 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007613 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.006847 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007430 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.011232 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.010570 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.008438 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.007252 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010268 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010538 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.008009 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.010230 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.010695 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.011525 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006690 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008083 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006339 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007713 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.007647 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009273 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010543 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197527 Printed all double excitations greater than 0.006271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5704 % Double Excitation Contribution : 3.4296 % ||T1||/||T2|| : 5.3064 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 | | 0.665301 | | 7 2 | 1 1 | 17 | | 0.665302 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.056066 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.056067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037038 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7888 % Double Excitation Contribution : 5.2112 % ||T1||/||T2|| : 4.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.652812 | | 7 2 | 2 1 | 18 | | 0.659426 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.048820 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.048436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.194719 Printed all double excitations greater than 0.045656 ******************************************************************************* -------------------------- 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 0.4576291895 12.4527236999 2 0.4898705911 13.3300568683 3 0.8983718811 24.4459424193 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.850247477596938 @@ 8 2 -108.818006075925609 @@ 8 3 -108.409504785978342 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3708 % Double Excitation Contribution (+/-): 0.1119 % / 0.5173 % ||T1||/||T2|| : 12.5669 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 | | 0.661044 | | 6 3 | 2 1 | 34 | | 0.234830 | | 7 2 | 1 1 | 17 | | 0.661045 | | 7 2 | 2 1 | 18 | | 0.234830 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003211 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004749 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003557 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004398 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003595 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004176 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.004972 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.005878 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.004861 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003620 | | 1 3 5 2 | 18 11 1 1 | 106 27 | (-) 3096 | -0.003204 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004749 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003557 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004398 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003595 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004176 | | 6 2 2 3 | 9 4 1 1 | 65 35 | (-) 3975 | -0.003204 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003211 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005299 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.004972 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.005878 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.005251 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.004861 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003620 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003750 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003862 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008185 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.005996 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003751 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003814 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003690 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003370 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004278 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004191 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004726 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005048 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003783 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.007847 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003338 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.006526 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004384 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003815 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003565 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004262 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008124 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004564 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003411 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003585 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004247 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008424 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.003868 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005685 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003898 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003750 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003862 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.007847 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003814 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003338 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004278 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004191 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008185 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.005996 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004726 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005048 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003751 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003783 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003690 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003370 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008424 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.003868 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003815 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003565 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004262 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008124 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004564 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003411 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003585 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004247 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005685 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.006526 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004384 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003898 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.003780 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004474 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003440 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.003953 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004084 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.003693 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004297 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.004914 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003546 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003219 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.005173 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005168 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004102 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003296 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005224 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003560 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.003483 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.004864 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005315 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.003549 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.005718 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003248 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003978 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003822 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.008690 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.005925 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.003780 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004474 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003440 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.003953 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.005251 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005224 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003560 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.008690 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.005925 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003546 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.005173 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005168 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004102 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003296 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004084 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.003483 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.004864 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005315 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.003549 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.005718 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003248 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003978 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003822 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005299 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.003693 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004297 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.004914 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199370 Printed all double excitations greater than 0.003173 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9954 % Double Excitation Contribution (+/-): 0.1386 % / 0.8660 % ||T1||/||T2|| : 9.9268 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 | | 0.667782 | | 6 3 | 2 1 | 34 | | 0.216315 | | 7 2 | 1 1 | 17 | | -0.667782 | | 7 2 | 2 1 | 18 | | -0.216315 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.028362 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.028362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4044 % Double Excitation Contribution (+/-): 0.2605 % / 1.3350 % ||T1||/||T2|| : 7.8532 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 | | -0.234414 | | 6 3 | 2 1 | 34 | | 0.654707 | | 7 2 | 1 1 | 17 | | -0.234410 | | 7 2 | 2 1 | 18 | | 0.654694 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 12 6 1 2 | 28 33 | (-) 21476 | -0.026116 | | 7 2 2 2 | 12 11 1 1 | 28 65 | (-) 23268 | -0.026117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025263 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 : -109.3078766670516586 Iter. 1: Coupled cluster CC3 energy : -109.3242340318059718 Iter. 2: Coupled cluster CC3 energy : -109.3235695490112676 Iter. 3: Coupled cluster CC3 energy : -109.3239844181214977 Iter. 4: Coupled cluster CC3 energy : -109.3239980694606004 Iter. 5: Coupled cluster CC3 energy : -109.3239992266887697 Iter. 6: Coupled cluster CC3 energy : -109.3240000263535592 Iter. 7: Coupled cluster CC3 energy : -109.3240005660603629 Iter. 8: Coupled cluster CC3 energy : -109.3240006032503970 Iter. 9: Coupled cluster CC3 energy : -109.3240006168237954 Iter. 10: Coupled cluster CC3 energy : -109.3240006210580759 CC3 energy converged to within 0.10D-07 is -109.324000621058 Final 2-norm of the CC vector function: 1.26345314D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9361523253 Total RSTAR energy: -109.3078766671 Total CC3 energy: -109.3240006211 +--------------------------------------------+ ! 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= 0.726336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6066523813 16.5078510287 2 0.6776870064 18.4408015064 3 0.7228122853 19.6687228057 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.717348239783647 @@ 1 2 -108.646313614615366 @@ 1 3 -108.601188335805176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6399 % Double Excitation Contribution : 7.3601 % ||T1||/||T2|| : 3.5478 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 | | 0.942865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071338 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.095121 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059340 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.095121 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.192499 Printed all double excitations greater than 0.054259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2589 % Double Excitation Contribution : 6.7411 % ||T1||/||T2|| : 3.7195 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 | | 0.600111 | | 2 2 | 1 1 | 55 | | 0.277018 | | 3 3 | 1 1 | 70 | | 0.277017 | | 5 5 | 1 1 | 85 | | 0.634388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.055103 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.058624 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.053880 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060152 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193141 Printed all double excitations greater than 0.051927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0300 % Double Excitation Contribution : 9.9700 % ||T1||/||T2|| : 3.0050 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 | | -0.671648 | | 5 5 | 1 1 | 85 | | 0.656192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.063227 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.106498 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.106499 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.081332 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.081332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.189768 Printed all double excitations greater than 0.063150 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= 0.722812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606649 16.507770 2 0.677689 18.440849 3 0.722816 19.668837 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 -108.601184127147292 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6400 % Double Excitation Contribution : 7.3600 % ||T1||/||T2|| : 3.5478 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 | | 0.942865 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071336 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.095118 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059340 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.095118 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.192499 Printed all double excitations greater than 0.054259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2592 % Double Excitation Contribution : 6.7408 % ||T1||/||T2|| : 3.7195 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 | | 0.600131 | | 2 2 | 1 1 | 55 | | 0.277022 | | 3 3 | 1 1 | 70 | | 0.277021 | | 5 5 | 1 1 | 85 | | 0.634363 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.055110 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.058620 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.053881 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.060141 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.060141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.193142 Printed all double excitations greater than 0.051926 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0340 % Double Excitation Contribution : 9.9660 % ||T1||/||T2|| : 3.0057 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 | | -0.671660 | | 5 5 | 1 1 | 85 | | 0.656208 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | 0.063208 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.106469 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.106470 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | -0.081315 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | -0.081314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.189772 Printed all double excitations greater than 0.063138 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= 0.677689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606692 16.508923 2 0.677745 18.442386 Converged root to diff. -0.000056 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.646255389194707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6753 % Double Excitation Contribution : 7.3247 % ||T1||/||T2|| : 3.5570 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 | | 0.943061 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.071001 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.094825 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059247 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.094825 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.192536 Printed all double excitations greater than 0.054128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2860 % Double Excitation Contribution : 6.7140 % ||T1||/||T2|| : 3.7275 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 | | 0.600210 | | 2 2 | 1 1 | 55 | | 0.276900 | | 3 3 | 1 1 | 70 | | 0.276899 | | 5 5 | 1 1 | 85 | | 0.634565 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 29 28 | 434 | -0.054943 | | 5 1 5 1 | 1 1 1 2 | 85 28 | 3598 | -0.058462 | | 5 1 5 1 | 1 2 1 2 | 85 29 | 3599 | 0.053757 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.059930 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.059930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193169 Printed all double excitations greater than 0.051823 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606692 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606751 16.510542 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.717249350629942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7259 % Double Excitation Contribution : 7.2741 % ||T1||/||T2|| : 3.5704 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 | | 0.943350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.070541 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.094408 | | 1 6 5 2 | 1 2 1 1 | 89 58 | 18429 | 0.059107 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.094408 | | 1 7 5 3 | 1 2 1 1 | 89 74 | 18445 | 0.059107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.192589 Printed all double excitations greater than 0.053941 -------------------------- 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= 0.706598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5590312699 15.2120146702 2 0.6541989544 17.8016590978 3 0.7006146809 19.0646952663 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.764969351173804 @@ 1 2 -108.669801666663318 @@ 1 3 -108.623385940114588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2741 % Double Excitation Contribution (+/-): 0.4463 % / 1.2795 % ||T1||/||T2|| : 7.5460 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 | | 0.941842 | | 5 5 | 1 1 | 85 | | -0.231303 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042409 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027091 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042409 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0499 % Double Excitation Contribution (+/-): 0.3313 % / 1.6188 % ||T1||/||T2|| : 7.0909 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 | | 0.703447 | | 5 5 | 1 1 | 85 | | 0.664554 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.028586 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031038 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5676 % Double Excitation Contribution (+/-): 0.4144 % / 1.0180 % ||T1||/||T2|| : 8.2953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.669621 | | 3 3 | 1 1 | 70 | | -0.669612 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023937 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= 0.700615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559022 15.211775 2 0.654188 17.801355 3 0.700629 19.065079 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.623371835909069 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2741 % Double Excitation Contribution (+/-): 0.4464 % / 1.2795 % ||T1||/||T2|| : 7.5459 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 | | 0.941855 | | 5 5 | 1 1 | 85 | | -0.231252 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042410 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027091 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042410 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.198267 Printed all double excitations greater than 0.026275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0500 % Double Excitation Contribution (+/-): 0.3313 % / 1.6187 % ||T1||/||T2|| : 7.0910 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 | | 0.703446 | | 5 5 | 1 1 | 85 | | 0.664571 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.028584 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.031035 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.031035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198040 Printed all double excitations greater than 0.027928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5682 % Double Excitation Contribution (+/-): 0.4143 % / 1.0175 % ||T1||/||T2|| : 8.2970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.669618 | | 3 3 | 1 1 | 70 | | -0.669608 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | 0.032660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.198563 Printed all double excitations greater than 0.023932 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= 0.654188 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559070 15.213063 2 0.654229 17.802465 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.669772041025979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2811 % Double Excitation Contribution (+/-): 0.4443 % / 1.2747 % ||T1||/||T2|| : 7.5614 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 | | 0.941927 | | 5 5 | 1 1 | 85 | | -0.231144 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042300 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.027057 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042300 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.027057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198274 Printed all double excitations greater than 0.026222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0591 % Double Excitation Contribution (+/-): 0.3296 % / 1.6113 % ||T1||/||T2|| : 7.1079 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 | | 0.703416 | | 5 5 | 1 1 | 85 | | 0.664666 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (-) 3598 | 0.028452 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.030932 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.030932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027863 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.559070 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.559145 15.215120 Converged root to diff. -0.000076 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.764855221280669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2937 % Double Excitation Contribution (+/-): 0.4407 % / 1.2656 % ||T1||/||T2|| : 7.5899 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 | | 0.942043 | | 5 5 | 1 1 | 85 | | -0.230944 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.042096 | | 1 6 5 2 | 1 2 1 1 | 89 58 | (-) 18429 | -0.026989 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.042096 | | 1 7 5 3 | 1 2 1 1 | 89 74 | (-) 18445 | -0.026989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026125 ******************************************************************************* -------------------------- 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= 0.683171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5437596223 14.7964519998 2 0.6348966920 17.2764178208 3 0.6750543495 18.3691632669 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.780240998774630 @@ 2 2 -108.689103929013967 @@ 2 3 -108.648946271556881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8153 % Double Excitation Contribution : 12.1847 % ||T1||/||T2|| : 2.6846 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 | | 0.905041 | | 6 5 | 2 1 | 67 | | 0.199340 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124710 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.074651 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204542 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088426 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.083748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.187420 Printed all double excitations greater than 0.069813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0469 % Double Excitation Contribution : 6.9531 % ||T1||/||T2|| : 3.6582 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 | | 0.953305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.090322 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091344 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056951 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.088802 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192922 Printed all double excitations greater than 0.052737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9758 % Double Excitation Contribution : 5.0242 % ||T1||/||T2|| : 4.3478 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 | | 0.957916 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073501 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.055155 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.050340 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.052808 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194911 Printed all double excitations greater than 0.044830 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= 0.675054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543777 14.796922 2 0.634903 17.276594 3 0.675082 18.369910 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.648918829180630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8227 % Double Excitation Contribution : 12.1773 % ||T1||/||T2|| : 2.6855 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 | | 0.905082 | | 6 5 | 2 1 | 67 | | 0.199336 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124657 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.074637 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.204472 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088406 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.083724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.187428 Printed all double excitations greater than 0.069792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0516 % Double Excitation Contribution : 6.9484 % ||T1||/||T2|| : 3.6595 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 | | 0.953326 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.090271 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091309 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056939 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.088768 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192927 Printed all double excitations greater than 0.052719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9788 % Double Excitation Contribution : 5.0212 % ||T1||/||T2|| : 4.3492 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 | | 0.957930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.073467 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.055126 | | 6 1 5 1 | 2 15 1 2 | 67 42 | 3388 | -0.050318 | | 2 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.052789 | | 6 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194914 Printed all double excitations greater than 0.044816 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= 0.634903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543848 14.798869 2 0.634928 17.277258 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.689073058387592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8748 % Double Excitation Contribution : 12.1252 % ||T1||/||T2|| : 2.6921 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 | | 0.905374 | | 6 5 | 2 1 | 67 | | 0.199326 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124267 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.074473 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.203895 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.088267 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.083473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.187483 Printed all double excitations greater than 0.069643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0775 % Double Excitation Contribution : 6.9225 % ||T1||/||T2|| : 3.6668 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 | | 0.953464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.089984 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.091094 | | 6 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056869 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.088570 | | 2 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192953 Printed all double excitations greater than 0.052621 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544012 14.803321 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544012 14.803315 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.779988799198236 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9834 % Double Excitation Contribution : 12.0166 % ||T1||/||T2|| : 2.7059 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 | | 0.905986 | | 6 5 | 2 1 | 67 | | 0.199278 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.123496 | | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.074124 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.202700 | | 2 5 5 1 | 4 23 1 1 | 72 23 | 15344 | 0.087961 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.082920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187599 Printed all double excitations greater than 0.069330 ******************************************************************************* -------------------------- 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= 0.672752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4557829505 12.4024849819 2 0.6221466639 16.9294719061 3 0.6658400956 18.1184306632 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.868217670577295 @@ 2 2 -108.701853957167643 @@ 2 3 -108.658160525478806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0529 % Double Excitation Contribution (+/-): 0.2863 % / 1.6608 % ||T1||/||T2|| : 7.0964 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 | | 0.936843 | | 6 5 | 2 1 | 67 | | 0.303037 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030822 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062544 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.034329 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030966 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032956 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.030326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0378 % Double Excitation Contribution (+/-): 0.4161 % / 1.5461 % ||T1||/||T2|| : 7.0684 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 | | 0.311242 | | 2 1 | 1 2 | 16 | | 0.926350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.031009 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.043244 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.044490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3145 % Double Excitation Contribution (+/-): 0.3436 % / 1.3420 % ||T1||/||T2|| : 7.6373 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 | | 0.922135 | | 2 1 | 1 2 | 16 | | -0.304183 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026792 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025966 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= 0.665840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455789 12.402639 2 0.622133 16.929101 3 0.665859 18.118952 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.658141348695850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0537 % Double Excitation Contribution (+/-): 0.2861 % / 1.6602 % ||T1||/||T2|| : 7.0978 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 | | 0.936849 | | 6 5 | 2 1 | 67 | | 0.303033 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030803 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062524 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.034325 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030958 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032945 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.030325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0378 % Double Excitation Contribution (+/-): 0.4161 % / 1.5461 % ||T1||/||T2|| : 7.0684 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 | | 0.311180 | | 2 1 | 1 2 | 16 | | 0.926372 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.031009 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.043244 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.044489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3153 % Double Excitation Contribution (+/-): 0.3434 % / 1.3413 % ||T1||/||T2|| : 7.6393 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 | | 0.922157 | | 2 1 | 1 2 | 16 | | -0.304141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.026782 | | 2 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025959 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= 0.622133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455834 12.403867 2 0.622175 16.930235 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.701825923174297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0605 % Double Excitation Contribution (+/-): 0.2852 % / 1.6543 % ||T1||/||T2|| : 7.1106 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 | | 0.936898 | | 6 5 | 2 1 | 67 | | 0.302992 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030709 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.062351 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.034268 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030870 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032865 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.030251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0462 % Double Excitation Contribution (+/-): 0.4143 % / 1.5395 % ||T1||/||T2|| : 7.0840 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 | | 0.311050 | | 2 1 | 1 2 | 16 | | 0.926468 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.030879 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.043130 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.044373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027955 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456009 12.408646 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456010 12.408650 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 -108.867991098192107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0851 % Double Excitation Contribution (+/-): 0.2823 % / 1.6326 % ||T1||/||T2|| : 7.1570 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 | | 0.937078 | | 6 5 | 2 1 | 67 | | 0.302814 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.030431 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.061709 | | 6 5 1 1 | 5 24 1 1 | 5 24 | (-) 15360 | -0.034045 | | 6 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030582 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.032598 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.029907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198076 Printed all double excitations greater than 0.027676 ******************************************************************************* -------------------------- 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= 0.683171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5437596223 14.7964519998 2 0.6348966920 17.2764178209 3 0.6750543495 18.3691632669 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.780240998774630 @@ 3 2 -108.689103929013783 @@ 3 3 -108.648946271556881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8153 % Double Excitation Contribution : 12.1847 % ||T1||/||T2|| : 2.6846 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 | | 0.905041 | | 7 5 | 2 1 | 67 | | 0.199340 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204542 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088426 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.074651 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124710 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.083748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.187420 Printed all double excitations greater than 0.069813 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0469 % Double Excitation Contribution : 6.9531 % ||T1||/||T2|| : 3.6582 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 | | 0.953305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.090322 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.088802 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056640 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091344 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.192922 Printed all double excitations greater than 0.052737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9758 % Double Excitation Contribution : 5.0242 % ||T1||/||T2|| : 4.3478 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 | | 0.957916 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.055155 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073501 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.050340 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.052808 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194911 Printed all double excitations greater than 0.044830 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= 0.675054 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543777 14.796922 2 0.634903 17.276594 3 0.675082 18.369910 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.648918829180630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8227 % Double Excitation Contribution : 12.1773 % ||T1||/||T2|| : 2.6855 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 | | 0.905082 | | 7 5 | 2 1 | 67 | | 0.199336 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.204472 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088406 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.074637 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124657 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.083724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.187428 Printed all double excitations greater than 0.069792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0516 % Double Excitation Contribution : 6.9484 % ||T1||/||T2|| : 3.6595 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 | | 0.953326 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.090271 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.088768 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056628 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091309 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192927 Printed all double excitations greater than 0.052719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9788 % Double Excitation Contribution : 5.0212 % ||T1||/||T2|| : 4.3492 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 | | 0.957930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.055126 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.073467 | | 7 1 5 1 | 7 26 1 2 | 72 53 | 4284 | -0.050318 | | 3 5 1 5 | 3 7 2 1 | 18 91 | 7308 | 0.052789 | | 7 5 1 1 | 4 24 2 1 | 20 24 | 15375 | 0.052147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194914 Printed all double excitations greater than 0.044816 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= 0.634903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543848 14.798869 2 0.634928 17.277258 Converged root to diff. -0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.689073058387422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8748 % Double Excitation Contribution : 12.1252 % ||T1||/||T2|| : 2.6921 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 | | 0.905374 | | 7 5 | 2 1 | 67 | | 0.199326 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.203895 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.088267 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.074473 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124267 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.083473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.187483 Printed all double excitations greater than 0.069643 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0775 % Double Excitation Contribution : 6.9225 % ||T1||/||T2|| : 3.6668 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 | | 0.953464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | 1708 | -0.089984 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.088570 | | 7 1 1 5 | 9 8 1 1 | 9 96 | 21340 | 0.056565 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.091094 | | 3 1 5 5 | 8 7 1 1 | 76 95 | 21324 | 0.056869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192953 Printed all double excitations greater than 0.052621 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544012 14.803321 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544012 14.803315 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.779988799198250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.9834 % Double Excitation Contribution : 12.0166 % ||T1||/||T2|| : 2.7059 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 | | 0.905986 | | 7 5 | 2 1 | 67 | | 0.199278 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.202700 | | 7 5 1 1 | 5 24 1 1 | 5 24 | 15360 | 0.087961 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.074124 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.123496 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.082920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.187599 Printed all double excitations greater than 0.069330 ******************************************************************************* -------------------------- 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= 0.672752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4557829505 12.4024849819 2 0.6221466639 16.9294719061 3 0.6658400956 18.1184306632 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.868217670577295 @@ 3 2 -108.701853957167486 @@ 3 3 -108.658160525478777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0529 % Double Excitation Contribution (+/-): 0.2863 % / 1.6608 % ||T1||/||T2|| : 7.0964 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 | | 0.936843 | | 7 5 | 2 1 | 67 | | 0.303037 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032956 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030966 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062544 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.034329 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030822 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.030326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0378 % Double Excitation Contribution (+/-): 0.4161 % / 1.5461 % ||T1||/||T2|| : 7.0684 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 | | 0.311242 | | 3 1 | 1 2 | 16 | | 0.926350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.031009 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.044490 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.043244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3145 % Double Excitation Contribution (+/-): 0.3436 % / 1.3420 % ||T1||/||T2|| : 7.6373 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 | | 0.922135 | | 3 1 | 1 2 | 16 | | -0.304183 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026792 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198307 Printed all double excitations greater than 0.025966 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= 0.665840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455789 12.402639 2 0.622133 16.929101 3 0.665859 18.118952 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.658141348695835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0537 % Double Excitation Contribution (+/-): 0.2861 % / 1.6602 % ||T1||/||T2|| : 7.0978 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 | | 0.936849 | | 7 5 | 2 1 | 67 | | 0.303033 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032945 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030958 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062524 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.034325 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030803 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.030325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198044 Printed all double excitations greater than 0.027902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0378 % Double Excitation Contribution (+/-): 0.4161 % / 1.5461 % ||T1||/||T2|| : 7.0684 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 | | 0.311180 | | 3 1 | 1 2 | 16 | | 0.926372 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.031009 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.044489 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.043244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3153 % Double Excitation Contribution (+/-): 0.3434 % / 1.3413 % ||T1||/||T2|| : 7.6393 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 | | 0.922157 | | 3 1 | 1 2 | 16 | | -0.304141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.026782 | | 3 5 1 5 | 3 7 2 1 | 18 91 | (-) 7308 | 0.030910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198308 Printed all double excitations greater than 0.025959 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= 0.622133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455834 12.403867 2 0.622175 16.930235 Converged root to diff. -0.000042 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.701825923174141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0605 % Double Excitation Contribution (+/-): 0.2852 % / 1.6543 % ||T1||/||T2|| : 7.1106 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 | | 0.936898 | | 7 5 | 2 1 | 67 | | 0.302992 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032865 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030870 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.062351 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.034268 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030709 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.030251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0462 % Double Excitation Contribution (+/-): 0.4143 % / 1.5395 % ||T1||/||T2|| : 7.0840 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 | | 0.311050 | | 3 1 | 1 2 | 16 | | 0.926468 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 22 1 1 | 7 22 | (-) 1708 | 0.030879 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.044373 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.043130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198037 Printed all double excitations greater than 0.027955 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.455834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456009 12.408646 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456009 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456010 12.408650 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 -108.867991098192107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0851 % Double Excitation Contribution (+/-): 0.2823 % / 1.6326 % ||T1||/||T2|| : 7.1570 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 | | 0.937078 | | 7 5 | 2 1 | 67 | | 0.302814 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.032598 | | 7 5 1 1 | 4 24 2 1 | 20 24 | (-) 15375 | 0.030582 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.061709 | | 3 5 5 1 | 4 23 1 1 | 72 23 | (-) 15344 | -0.034045 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.030431 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.029907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198076 Printed all double excitations greater than 0.027676 ******************************************************************************* -------------------------- 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= 0.939708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7186690159 19.5559787124 2 0.7231048854 19.6766848611 3 0.8399979115 22.8575059064 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.605331605123453 @@ 4 2 -108.600895735644571 @@ 4 3 -108.484002709521775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5560 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8597 % Double Excitation Contribution : 5.1403 % ||T1||/||T2|| : 4.2958 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 | | 0.685187 | | 3 2 | 1 1 | 17 | | 0.685187 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047633 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.046486 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.046486 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194792 Printed all double excitations greater than 0.045344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6767 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9698 % Double Excitation Contribution : 5.0302 % ||T1||/||T2|| : 4.3451 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 | | -0.685694 | | 3 2 | 1 1 | 17 | | 0.685694 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010399 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010399 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.014501 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.011849 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.012397 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.011738 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.014501 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011849 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.011738 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.023700 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.016275 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.037042 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.020307 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.014501 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.011738 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011849 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.012397 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.014501 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.011738 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.011849 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.015997 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | -0.015997 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | -0.015997 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.015997 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.031710 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.011781 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.023700 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.037042 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.016275 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.020307 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.031710 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.011781 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043303 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013697 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.018325 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.043303 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.009097 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021106 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.009698 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.038989 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023382 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.009698 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022208 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.033317 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.012516 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.022658 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.011253 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.009698 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.043303 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.009097 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021106 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.038989 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023382 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.009698 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.043303 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013697 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.018325 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022208 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.033317 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.012516 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.022658 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.011253 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.013125 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009826 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.013008 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009960 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.038877 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.021829 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.013125 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009826 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.009348 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.013008 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009960 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.038877 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.021829 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.009348 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010937 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010937 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.010674 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.009783 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.027276 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.015593 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.010451 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.011095 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.010674 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.012750 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.024310 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.015593 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.009571 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.011095 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.010674 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.012750 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.024310 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.015593 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.009571 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.010674 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.009783 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.027276 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.015593 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.010451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.194905 Printed all double excitations greater than 0.008971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5951 % Double Excitation Contribution : 96.4049 % ||T1||/||T2|| : 0.1931 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 | | 0.183791 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.401756 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.791619 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.248823 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.248823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.037922 Printed all double excitations greater than 0.196372 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= 0.839998 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718993 19.564790 2 0.723437 19.685715 3 0.843045 22.940419 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= 0.843045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.718985 19.564582 2 0.723429 19.685502 3 0.842954 22.937958 Converged root to diff. 0.000090 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.481046132121747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9033 % Double Excitation Contribution : 5.0967 % ||T1||/||T2|| : 4.3151 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 | | 0.685342 | | 3 2 | 1 1 | 17 | | 0.685342 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047359 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.046216 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.046216 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194837 Printed all double excitations greater than 0.045152 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0166 % Double Excitation Contribution : 4.9834 % ||T1||/||T2|| : 4.3665 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 | | -0.685861 | | 3 2 | 1 1 | 17 | | 0.685861 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010391 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010391 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.014476 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.011846 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.012336 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.011709 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.014476 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011846 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.011709 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.023644 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.016248 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.036676 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.020163 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.014476 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.011709 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011846 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.012336 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.014476 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.011709 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.011846 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.015950 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | -0.015950 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | -0.015950 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.015950 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.031457 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.011717 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.023644 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.036676 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.016248 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.020163 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.031457 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.011717 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.043032 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013683 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.018274 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.043032 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.009089 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.021050 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.009664 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.038710 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023211 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.009664 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022167 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.033117 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.012483 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.022601 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.011239 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.009664 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.043032 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.009089 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.021050 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.038710 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023211 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.009664 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.043032 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013683 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.018274 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022167 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.033117 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.012483 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.022601 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.011239 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.013038 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009793 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.012980 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009941 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.038474 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.021665 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.013038 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009793 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.009335 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.012980 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009941 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.038474 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.021665 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.009335 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010930 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010930 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.010599 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.009754 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.027172 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.015571 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.010434 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010999 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.010599 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.012691 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.024235 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.015571 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.009561 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010999 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.010599 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.012691 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.024235 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.015571 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.009561 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.010599 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.009754 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.027172 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.015571 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.010434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.194953 Printed all double excitations greater than 0.008929 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7624 % Double Excitation Contribution : 96.2376 % ||T1||/||T2|| : 0.1977 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 | | 0.188185 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | 5331 | 0.403957 | | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.789106 | | 7 6 1 1 | 2 1 2 2 | 18 17 | 13955 | -0.248883 | | 7 6 1 1 | 1 2 2 2 | 17 18 | 14037 | -0.248883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.038794 Printed all double excitations greater than 0.196201 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= 0.723429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719349 19.574485 2 0.723801 19.695631 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= 0.723801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719348 19.574462 2 0.723800 19.695607 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 -108.600200350692347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9499 % Double Excitation Contribution : 5.0501 % ||T1||/||T2|| : 4.3361 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 | | 0.685507 | | 3 2 | 1 1 | 17 | | 0.685507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047071 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045930 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045930 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0666 % Double Excitation Contribution : 4.9334 % ||T1||/||T2|| : 4.3898 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 | | -0.686040 | | 3 2 | 1 1 | 17 | | 0.686040 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 1232 | 0.010381 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1312 | -0.010381 | | 4 2 2 1 | 3 1 1 1 | 33 1 | 33 | -0.014447 | | 4 2 2 1 | 7 1 1 1 | 37 1 | 37 | -0.011843 | | 4 2 2 1 | 1 1 1 2 | 31 16 | 1246 | -0.012270 | | 4 2 2 1 | 3 1 1 2 | 33 16 | 1248 | -0.011678 | | 1 2 3 1 | 20 1 1 1 | 58 1 | 58 | 0.014447 | | 1 2 3 1 | 21 1 1 1 | 59 1 | 59 | 0.011843 | | 1 2 3 1 | 20 1 1 2 | 58 16 | 1273 | 0.011678 | | 7 2 5 1 | 1 1 1 1 | 66 1 | 66 | 0.023583 | | 7 2 5 1 | 2 1 1 1 | 67 1 | 67 | 0.016220 | | 7 2 5 1 | 1 1 1 2 | 66 16 | 1281 | 0.036291 | | 7 2 5 1 | 2 1 1 2 | 67 16 | 1282 | 0.020007 | | 3 1 1 2 | 1 1 1 1 | 1 31 | 2431 | -0.014447 | | 3 1 1 2 | 1 1 2 1 | 16 31 | 2446 | -0.011678 | | 3 1 1 2 | 1 2 1 1 | 1 32 | 2512 | -0.011843 | | 3 1 1 2 | 1 9 2 1 | 16 39 | 3094 | 0.012270 | | 3 1 1 2 | 1 11 1 1 | 1 41 | 3241 | -0.014447 | | 3 1 1 2 | 1 11 2 1 | 16 41 | 3256 | -0.011678 | | 3 1 1 2 | 1 15 1 1 | 1 45 | 3565 | -0.011843 | | 4 1 2 2 | 1 1 1 1 | 31 31 | 2461 | -0.015900 | | 4 1 2 2 | 3 9 1 1 | 33 39 | 3111 | -0.015900 | | 4 1 2 2 | 1 11 1 1 | 31 41 | 3271 | -0.015900 | | 1 1 3 2 | 20 9 1 1 | 58 39 | 3136 | 0.015900 | | 7 1 5 2 | 1 9 1 1 | 66 39 | 3144 | 0.031186 | | 7 1 5 2 | 2 9 1 1 | 67 39 | 3145 | 0.011645 | | 3 6 1 5 | 1 1 1 1 | 1 66 | 5266 | -0.023583 | | 3 6 1 5 | 1 1 2 1 | 16 66 | 5281 | -0.036291 | | 3 6 1 5 | 1 2 1 1 | 1 67 | 5347 | -0.016220 | | 3 6 1 5 | 1 2 2 1 | 16 67 | 5362 | -0.020007 | | 4 6 2 5 | 1 1 1 1 | 31 66 | 5296 | -0.031186 | | 4 6 2 5 | 1 2 1 1 | 31 67 | 5377 | -0.011645 | | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.042746 | | 4 1 1 1 | 4 8 2 2 | 12 35 | 8409 | -0.013666 | | 4 1 1 1 | 5 8 2 2 | 13 35 | 8410 | -0.018218 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.042746 | | 3 1 2 1 | 11 8 1 2 | 27 35 | 8424 | -0.009079 | | 3 1 2 1 | 12 8 1 2 | 28 35 | 8425 | -0.020987 | | 2 1 3 1 | 2 18 1 1 | 33 18 | 7512 | -0.009628 | | 2 1 3 1 | 7 7 1 2 | 38 34 | 8381 | -0.038416 | | 2 1 3 1 | 8 7 1 2 | 39 34 | 8382 | 0.023030 | | 2 1 3 1 | 9 7 1 2 | 40 34 | 8383 | -0.009628 | | 2 1 3 1 | 11 7 1 2 | 42 34 | 8385 | 0.022119 | | 2 1 3 1 | 10 8 1 2 | 41 35 | 8438 | 0.032906 | | 2 1 3 1 | 11 8 1 2 | 42 35 | 8439 | -0.012445 | | 2 1 3 1 | 12 8 1 2 | 43 35 | 8440 | 0.022537 | | 2 1 3 1 | 15 8 1 2 | 46 35 | 8443 | -0.011222 | | 8 1 5 1 | 2 18 1 1 | 48 18 | 7527 | 0.009628 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | 0.042746 | | 3 2 2 2 | 2 12 1 1 | 18 66 | 10089 | 0.009079 | | 3 2 2 2 | 3 12 1 1 | 19 66 | 10090 | 0.020987 | | 2 2 3 2 | 13 11 1 1 | 44 65 | 10061 | 0.038416 | | 2 2 3 2 | 14 11 1 1 | 45 65 | 10062 | -0.023030 | | 2 2 3 2 | 15 11 1 1 | 46 65 | 10063 | -0.009628 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | 0.042746 | | 2 2 3 2 | 2 12 1 1 | 33 66 | 10104 | 0.013666 | | 2 2 3 2 | 3 12 1 1 | 34 66 | 10105 | 0.018218 | | 8 2 5 2 | 2 11 1 1 | 48 65 | 10065 | -0.022119 | | 8 2 5 2 | 1 12 1 1 | 47 66 | 10118 | -0.032906 | | 8 2 5 2 | 2 12 1 1 | 48 66 | 10119 | 0.012445 | | 8 2 5 2 | 3 12 1 1 | 49 66 | 10120 | -0.022537 | | 8 2 5 2 | 6 12 1 1 | 52 66 | 10123 | 0.011222 | | 8 6 2 1 | 1 1 1 2 | 33 17 | 13970 | 0.012945 | | 8 6 2 1 | 2 1 1 2 | 34 17 | 13971 | -0.009756 | | 3 6 5 1 | 1 1 1 1 | 69 1 | 12678 | -0.012951 | | 3 6 5 1 | 1 2 1 1 | 69 2 | 12761 | -0.009924 | | 3 6 5 1 | 1 1 1 2 | 69 17 | 14006 | -0.038051 | | 3 6 5 1 | 1 2 1 2 | 69 18 | 14089 | -0.021488 | | 7 5 1 2 | 1 9 2 1 | 17 41 | 15946 | -0.012945 | | 7 5 1 2 | 1 10 2 1 | 17 42 | 16029 | 0.009756 | | 3 5 5 2 | 1 11 1 1 | 69 43 | 16164 | -0.009321 | | 7 2 1 5 | 1 1 1 1 | 1 69 | 18254 | 0.012951 | | 7 2 1 5 | 2 1 1 1 | 2 69 | 18255 | 0.009924 | | 7 2 1 5 | 1 1 2 1 | 17 69 | 18270 | 0.038051 | | 7 2 1 5 | 2 1 2 1 | 18 69 | 18271 | 0.021488 | | 8 2 2 5 | 3 1 1 1 | 35 69 | 18288 | 0.009321 | | 3 2 5 5 | 2 1 1 1 | 70 69 | 18323 | 0.010922 | | 3 2 5 5 | 1 2 1 1 | 69 70 | 18405 | -0.010922 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.010491 | | 8 5 1 1 | 2 7 2 2 | 10 35 | 21412 | 0.009714 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.027045 | | 8 5 1 1 | 5 9 2 2 | 13 37 | 21527 | 0.015545 | | 8 5 1 1 | 7 11 2 2 | 15 39 | 21641 | 0.010413 | | 7 5 2 1 | 5 6 1 2 | 21 34 | 21367 | 0.010904 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.010491 | | 4 5 5 1 | 2 6 1 2 | 50 34 | 21396 | 0.012616 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.024144 | | 4 5 5 1 | 5 8 1 2 | 53 36 | 21511 | 0.015545 | | 4 5 5 1 | 7 10 1 2 | 55 38 | 21625 | 0.009548 | | 8 6 1 2 | 5 11 2 1 | 13 67 | 23207 | -0.010904 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.010491 | | 8 6 1 2 | 2 12 1 1 | 2 68 | 23252 | -0.012616 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.024144 | | 8 6 1 2 | 5 14 1 1 | 5 70 | 23367 | -0.015545 | | 8 6 1 2 | 7 16 1 1 | 7 72 | 23481 | -0.009548 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.010491 | | 6 6 3 2 | 10 11 1 1 | 42 67 | 23236 | -0.009714 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.027045 | | 6 6 3 2 | 13 13 1 1 | 45 69 | 23351 | -0.015545 | | 6 6 3 2 | 15 15 1 1 | 47 71 | 23465 | -0.010413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.195004 Printed all double excitations greater than 0.008885 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.719348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.719359 19.574743 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.604642026928346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.5747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9499 % Double Excitation Contribution : 5.0501 % ||T1||/||T2|| : 4.3361 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 | | 0.685507 | | 3 2 | 1 1 | 17 | | 0.685507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 8 2 2 | 11 35 | 8408 | -0.047071 | | 3 1 2 1 | 10 8 1 2 | 26 35 | 8423 | -0.045930 | | 3 2 2 2 | 1 12 1 1 | 17 66 | 10088 | -0.045930 | | 2 2 3 2 | 1 12 1 1 | 32 66 | 10103 | -0.047071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.194884 Printed all double excitations greater than 0.044945 ******************************************************************************* -------------------------- 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= 0.969067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7114879573 19.3605721674 2 0.7238456676 19.6968425710 3 0.8169385947 22.2300299763 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.612512663736169 @@ 4 2 -108.600154953413195 @@ 4 3 -108.507062026359222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5279 % Double Excitation Contribution (+/-): 0.2947 % / 1.1773 % ||T1||/||T2|| : 8.1812 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 | | 0.697246 | | 3 2 | 1 1 | 17 | | 0.697246 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004981 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004981 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006243 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005125 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007356 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005959 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005877 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005140 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011387 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007996 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017254 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009650 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007356 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005877 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005959 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006243 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005125 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008409 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008742 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008409 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011355 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.016381 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005807 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005361 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005140 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011387 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.017254 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007996 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.009650 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011355 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016381 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005361 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005807 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006673 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020280 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007251 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009359 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019264 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010475 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010461 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013424 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020424 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010715 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011768 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004982 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009150 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011370 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012508 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017098 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005386 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006563 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006792 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011498 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005732 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006673 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019264 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010461 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013424 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020424 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010715 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.011768 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004982 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020280 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007251 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009359 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009150 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011370 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012508 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.017098 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005386 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006563 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006792 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011498 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005732 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010475 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007379 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004933 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006535 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004965 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018834 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010607 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.007379 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004933 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005037 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006535 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004965 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018834 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010607 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005037 | | 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 | 1 7 2 2 | 9 35 | (-) 21411 | -0.007648 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007602 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005733 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.015330 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008200 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005804 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006513 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006245 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008954 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004939 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.006513 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008954 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004939 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006245 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007648 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005733 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007602 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.015330 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008200 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198522 Printed all double excitations greater than 0.004853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3781 % Double Excitation Contribution (+/-): 0.3135 % / 1.3084 % ||T1||/||T2|| : 7.7882 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 | | -0.697960 | | 3 2 | 1 1 | 17 | | 0.697960 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006080 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005235 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005235 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006441 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005253 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006441 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005253 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005682 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012101 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008312 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.018330 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.010349 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006441 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005253 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006441 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005253 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.009670 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005749 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005749 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006133 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006826 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006133 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.012668 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.016963 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.006005 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005398 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005682 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.012101 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.018330 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008312 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010349 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.012668 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016963 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005398 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.006005 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006794 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022500 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007386 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009577 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.020885 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011876 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010496 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013477 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020715 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010541 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011724 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009128 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011365 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012456 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017189 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005361 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006569 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006748 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011574 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005763 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006794 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.020885 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010496 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013477 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.020715 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010541 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011724 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022500 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007386 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009577 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009128 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011365 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.012456 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.017189 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005361 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006569 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.006748 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.011574 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005763 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011876 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007400 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005148 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | -0.006434 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.019277 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.011098 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007400 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | -0.005148 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005114 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006434 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.019277 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.011098 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005114 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005392 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005392 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.009278 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008905 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.009363 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.017150 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.010230 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006648 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005921 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005536 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008600 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.005125 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005921 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.008600 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | 0.005125 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.009278 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.009363 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008905 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.017150 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.010230 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006648 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198371 Printed all double excitations greater than 0.005094 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0196 % Double Excitation Contribution (+/-): 0.8434 % / 99.1370 % ||T1||/||T2|| : 0.0140 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 | | -0.009382 | | 2 3 | 2 1 | 33 | | 0.002920 | | 3 2 | 1 1 | 17 | | 0.009382 | | 3 2 | 2 1 | 18 | | -0.002920 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.400500 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.797172 | | 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.264085 | | 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.264085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.002801 Printed all double excitations greater than 0.199980 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= 0.816939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711961 19.373456 2 0.724347 19.710489 3 0.821886 22.364659 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= 0.821886 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711956 19.373318 2 0.724342 19.710354 3 0.821733 22.360501 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= 0.821733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.711957 19.373322 2 0.724342 19.710358 3 0.821738 22.360630 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.502262563686486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5495 % Double Excitation Contribution (+/-): 0.2905 % / 1.1600 % ||T1||/||T2|| : 8.2427 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 | | 0.697314 | | 3 2 | 1 1 | 17 | | 0.697314 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004974 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004974 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006224 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005122 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007334 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005955 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005854 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005120 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011343 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007973 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016998 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009545 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007334 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005854 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005955 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006224 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005122 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008366 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008689 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008366 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011188 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.016193 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005751 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005292 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005120 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011343 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016998 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007973 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.009545 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011188 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016193 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005292 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005751 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006664 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.020071 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007237 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009318 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.019063 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010432 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010417 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013259 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020192 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010575 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011640 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004954 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009119 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011333 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012359 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016939 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005353 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006537 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006757 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011451 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005718 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006664 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.019063 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010417 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013259 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020192 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010575 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.011640 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004954 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.020071 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007237 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009318 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009119 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011333 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012359 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016939 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005353 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006537 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006757 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011451 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005718 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010432 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007313 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004916 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006512 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004950 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018563 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010494 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.007313 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004916 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005019 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006512 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004950 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018563 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010494 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005019 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005336 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005336 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.007557 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007548 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005691 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.015237 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008177 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005788 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006433 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006165 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008925 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004932 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.006433 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008925 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004932 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006165 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007557 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005691 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007548 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.015237 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008177 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198544 Printed all double excitations greater than 0.004817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4024 % Double Excitation Contribution (+/-): 0.3090 % / 1.2886 % ||T1||/||T2|| : 7.8483 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 | | -0.698043 | | 3 2 | 1 1 | 17 | | 0.698043 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006079 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005224 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005224 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006422 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005251 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006422 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005251 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005657 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012054 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008289 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.018051 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.010239 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006422 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005251 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006422 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005251 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.009557 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005692 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005692 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006119 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006796 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006119 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.012493 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.016741 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005939 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005322 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005657 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.012054 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.018051 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008289 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010239 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.012493 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016741 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005322 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005939 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006785 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022279 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007372 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009534 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.020677 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011826 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010452 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013305 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020481 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010397 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011590 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009096 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011329 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012303 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.017028 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005326 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006544 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006712 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011526 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005751 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006785 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.020677 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010452 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013305 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.020481 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010397 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011590 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022279 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007372 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009534 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009096 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011329 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.012303 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.017028 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005326 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006544 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.006712 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.011526 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005751 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011826 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007320 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005120 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | -0.006406 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.018967 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.010968 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007320 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | -0.005120 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005095 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006406 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018967 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010968 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005095 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005380 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005380 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.009171 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008847 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.009300 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.017045 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.010201 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006628 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005845 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005526 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008594 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.005136 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005845 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.008594 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | 0.005136 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.009171 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.009300 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008847 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.017045 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.010201 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006628 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198396 Printed all double excitations greater than 0.005056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0158 % Double Excitation Contribution (+/-): 0.8407 % / 99.1435 % ||T1||/||T2|| : 0.0126 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 | | -0.008306 | | 2 3 | 2 1 | 33 | | 0.002949 | | 3 2 | 1 1 | 17 | | 0.008306 | | 3 2 | 2 1 | 18 | | -0.002949 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 66 66 | (-) 5331 | -0.404555 | | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.794552 | | 7 6 1 1 | 2 1 2 2 | 18 17 | (-) 13955 | 0.264358 | | 7 6 1 1 | 1 2 2 2 | 17 18 | (-) 14037 | 0.264358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.002514 Printed all double excitations greater than 0.199984 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= 0.724342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712226 19.380644 2 0.724628 19.718124 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= 0.724628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712225 19.380637 2 0.724627 19.718116 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 -108.599373154586445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5612 % Double Excitation Contribution (+/-): 0.2882 % / 1.1506 % ||T1||/||T2|| : 8.2766 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 | | 0.697351 | | 3 2 | 1 1 | 17 | | 0.697351 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004971 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004971 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006215 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005120 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007321 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005954 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005839 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005108 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011315 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007960 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016867 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009494 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007321 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005839 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005954 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006215 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005120 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008338 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008655 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008338 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011101 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.016092 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005722 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005255 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005108 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011315 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016867 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007960 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.009494 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011101 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016092 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005255 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005722 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006659 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019950 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007232 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009295 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018947 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010404 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010392 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013172 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020068 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010499 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011569 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004939 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009102 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011314 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012278 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016853 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005332 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006519 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006737 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011425 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004808 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005712 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006659 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018947 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010392 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013172 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020068 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010499 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.011569 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004939 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019950 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007232 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009295 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009102 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011314 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012278 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016853 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005332 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006519 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006737 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011425 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004808 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005712 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010404 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007275 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004905 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006497 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004940 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018423 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010438 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.007275 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004905 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005009 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006497 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004940 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018423 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010438 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005009 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005334 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005334 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.007501 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007518 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005663 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.015181 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008163 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005778 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006390 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006126 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008910 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004931 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.006390 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008910 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004931 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006126 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007501 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005663 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007518 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.015181 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008163 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198556 Printed all double excitations greater than 0.004798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4155 % Double Excitation Contribution (+/-): 0.3064 % / 1.2781 % ||T1||/||T2|| : 7.8811 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 | | -0.698089 | | 3 2 | 1 1 | 17 | | 0.698089 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.006089 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.005222 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | -0.005222 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006413 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005249 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.006413 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005249 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005643 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.012026 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.008274 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.017902 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.010180 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | -0.006413 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | -0.005249 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | -0.006413 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | -0.005249 | | 4 1 2 2 | 1 9 1 1 | 31 39 | (-) 3109 | -0.009496 | | 4 1 2 2 | 2 9 1 1 | 32 39 | (-) 3110 | -0.005659 | | 4 1 2 2 | 1 10 1 1 | 31 40 | (-) 3190 | -0.005659 | | 4 1 2 2 | 3 11 1 1 | 33 41 | (-) 3273 | -0.006110 | | 4 1 2 2 | 1 12 1 1 | 31 42 | (+) 3352 | 0.006778 | | 1 1 3 2 | 20 1 1 1 | 58 31 | (-) 2488 | 0.006110 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | 0.012395 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | -0.016628 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | -0.005908 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | 0.005282 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | -0.005643 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | -0.012026 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | -0.017902 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | -0.008274 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | -0.010180 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.012395 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016628 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005282 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005908 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006780 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.022157 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007365 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009508 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.020559 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.011794 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010426 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013212 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020354 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010317 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011515 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009077 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011309 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012219 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016939 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005304 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006527 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006691 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011499 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005745 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | -0.006780 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | -0.020559 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | -0.010426 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | 0.013212 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | -0.020354 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | -0.010317 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | 0.011515 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | -0.022157 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | -0.007365 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | -0.009508 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | -0.009077 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | 0.011309 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | -0.012219 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | 0.016939 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | 0.005304 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | -0.006527 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | -0.006691 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | 0.011499 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | -0.005745 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | -0.011794 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007277 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.005105 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | -0.006389 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | -0.018809 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | -0.010903 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | 0.007277 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | -0.005105 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | -0.005085 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006389 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018809 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010903 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005085 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005378 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | -0.005378 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.009126 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.008813 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.009271 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.016992 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.010186 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.006618 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.005804 | | 7 5 2 1 | 2 13 1 2 | 18 41 | (-) 21756 | -0.005521 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008575 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.005137 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | 0.005804 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | 0.008575 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | 0.005137 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.009126 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | 0.009271 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | -0.008813 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.016992 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | 0.010186 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | 0.006618 | | 4 7 5 3 | 2 1 1 1 | 50 73 | (-) 23580 | 0.005521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.005035 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.712225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.712265 19.381713 Converged root to diff. -0.000040 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.611735755350466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5626 % Double Excitation Contribution (+/-): 0.2879 % / 1.1495 % ||T1||/||T2|| : 8.2808 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 | | 0.697357 | | 3 2 | 1 1 | 17 | | 0.697357 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 1232 | -0.004970 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1312 | 0.004970 | | 4 2 2 1 | 3 1 1 1 | 33 1 | (-) 33 | 0.006210 | | 4 2 2 1 | 7 1 1 1 | 37 1 | (-) 37 | 0.005120 | | 1 2 3 1 | 20 1 1 1 | 58 1 | (-) 58 | -0.007317 | | 1 2 3 1 | 21 1 1 1 | 59 1 | (-) 59 | -0.005952 | | 1 2 3 1 | 20 1 1 2 | 58 16 | (-) 1273 | -0.005838 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (+) 66 | 0.005105 | | 7 2 5 1 | 1 1 1 1 | 66 1 | (-) 66 | -0.011313 | | 7 2 5 1 | 2 1 1 1 | 67 1 | (-) 67 | -0.007959 | | 7 2 5 1 | 1 1 1 2 | 66 16 | (-) 1281 | -0.016855 | | 7 2 5 1 | 2 1 1 2 | 67 16 | (-) 1282 | -0.009488 | | 3 1 1 2 | 1 1 1 1 | 1 31 | (-) 2431 | 0.007317 | | 3 1 1 2 | 1 1 2 1 | 16 31 | (-) 2446 | 0.005838 | | 3 1 1 2 | 1 2 1 1 | 1 32 | (-) 2512 | 0.005952 | | 3 1 1 2 | 1 11 1 1 | 1 41 | (-) 3241 | 0.006210 | | 3 1 1 2 | 1 15 1 1 | 1 45 | (-) 3565 | 0.005120 | | 4 1 2 2 | 3 9 1 1 | 33 39 | (-) 3111 | -0.008335 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (+) 3271 | -0.008652 | | 4 1 2 2 | 1 11 1 1 | 31 41 | (-) 3271 | -0.008335 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (+) 3144 | -0.011090 | | 7 1 5 2 | 1 9 1 1 | 66 39 | (-) 3144 | 0.016077 | | 7 1 5 2 | 2 9 1 1 | 67 39 | (-) 3145 | 0.005716 | | 7 1 5 2 | 1 10 1 1 | 66 40 | (+) 3225 | -0.005251 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (+) 5266 | 0.005105 | | 3 6 1 5 | 1 1 1 1 | 1 66 | (-) 5266 | 0.011313 | | 3 6 1 5 | 1 1 2 1 | 16 66 | (-) 5281 | 0.016855 | | 3 6 1 5 | 1 2 1 1 | 1 67 | (-) 5347 | 0.007959 | | 3 6 1 5 | 1 2 2 1 | 16 67 | (-) 5362 | 0.009488 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (+) 5296 | -0.011090 | | 4 6 2 5 | 1 1 1 1 | 31 66 | (-) 5296 | -0.016077 | | 4 6 2 5 | 2 1 1 1 | 32 66 | (+) 5297 | -0.005251 | | 4 6 2 5 | 1 2 1 1 | 31 67 | (-) 5377 | -0.005716 | | 4 1 1 1 | 6 7 2 2 | 14 34 | (+) 8357 | 0.006655 | | 4 1 1 1 | 3 8 2 2 | 11 35 | (-) 8408 | 0.019942 | | 4 1 1 1 | 4 8 2 2 | 12 35 | (-) 8409 | 0.007228 | | 4 1 1 1 | 5 8 2 2 | 13 35 | (-) 8410 | 0.009291 | | 3 1 2 1 | 10 8 1 2 | 26 35 | (-) 8423 | 0.018938 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (+) 8425 | -0.010395 | | 3 1 2 1 | 12 8 1 2 | 28 35 | (-) 8425 | 0.010387 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (+) 8381 | -0.013165 | | 2 1 3 1 | 7 7 1 2 | 38 34 | (-) 8381 | 0.020058 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (+) 8382 | 0.010494 | | 2 1 3 1 | 8 7 1 2 | 39 34 | (-) 8382 | -0.011564 | | 2 1 3 1 | 9 7 1 2 | 40 34 | (-) 8383 | 0.004938 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (+) 8385 | 0.009098 | | 2 1 3 1 | 11 7 1 2 | 42 34 | (-) 8385 | -0.011311 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (+) 8438 | 0.012273 | | 2 1 3 1 | 10 8 1 2 | 41 35 | (-) 8438 | -0.016847 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (+) 8439 | -0.005330 | | 2 1 3 1 | 11 8 1 2 | 42 35 | (-) 8439 | 0.006517 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (+) 8440 | 0.006735 | | 2 1 3 1 | 12 8 1 2 | 43 35 | (-) 8440 | -0.011422 | | 2 1 3 1 | 14 8 1 2 | 45 35 | (+) 8442 | 0.004806 | | 2 1 3 1 | 15 8 1 2 | 46 35 | (-) 8443 | 0.005710 | | 3 2 2 2 | 4 11 1 1 | 20 65 | (+) 10037 | 0.006655 | | 3 2 2 2 | 1 12 1 1 | 17 66 | (-) 10088 | 0.018938 | | 3 2 2 2 | 3 12 1 1 | 19 66 | (-) 10090 | 0.010387 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (+) 10061 | -0.013165 | | 2 2 3 2 | 13 11 1 1 | 44 65 | (-) 10061 | 0.020058 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (+) 10062 | 0.010494 | | 2 2 3 2 | 14 11 1 1 | 45 65 | (-) 10062 | -0.011564 | | 2 2 3 2 | 15 11 1 1 | 46 65 | (-) 10063 | -0.004938 | | 2 2 3 2 | 1 12 1 1 | 32 66 | (-) 10103 | 0.019942 | | 2 2 3 2 | 2 12 1 1 | 33 66 | (-) 10104 | 0.007228 | | 2 2 3 2 | 3 12 1 1 | 34 66 | (-) 10105 | 0.009291 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (+) 10065 | 0.009098 | | 8 2 5 2 | 2 11 1 1 | 48 65 | (-) 10065 | -0.011311 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (+) 10118 | 0.012273 | | 8 2 5 2 | 1 12 1 1 | 47 66 | (-) 10118 | -0.016847 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (+) 10119 | -0.005330 | | 8 2 5 2 | 2 12 1 1 | 48 66 | (-) 10119 | 0.006517 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (+) 10120 | 0.006735 | | 8 2 5 2 | 3 12 1 1 | 49 66 | (-) 10120 | -0.011422 | | 8 2 5 2 | 5 12 1 1 | 51 66 | (+) 10122 | 0.004806 | | 8 2 5 2 | 6 12 1 1 | 52 66 | (-) 10123 | 0.005710 | | 3 3 2 3 | 9 1 1 1 | 25 70 | (+) 10312 | 0.010395 | | 8 6 2 1 | 1 1 1 2 | 33 17 | (-) 13970 | 0.007266 | | 8 6 2 1 | 2 1 1 2 | 34 17 | (-) 13971 | -0.004902 | | 3 6 5 1 | 1 1 1 1 | 69 1 | (-) 12678 | 0.006496 | | 3 6 5 1 | 1 2 1 1 | 69 2 | (-) 12761 | 0.004940 | | 3 6 5 1 | 1 1 1 2 | 69 17 | (-) 14006 | 0.018407 | | 3 6 5 1 | 1 2 1 2 | 69 18 | (-) 14089 | 0.010430 | | 7 5 1 2 | 1 9 2 1 | 17 41 | (-) 15946 | -0.007266 | | 7 5 1 2 | 1 10 2 1 | 17 42 | (-) 16029 | 0.004902 | | 3 5 5 2 | 1 11 1 1 | 69 43 | (-) 16164 | 0.005009 | | 7 2 1 5 | 1 1 1 1 | 1 69 | (-) 18254 | -0.006496 | | 7 2 1 5 | 2 1 1 1 | 2 69 | (-) 18255 | -0.004940 | | 7 2 1 5 | 1 1 2 1 | 17 69 | (-) 18270 | -0.018407 | | 7 2 1 5 | 2 1 2 1 | 18 69 | (-) 18271 | -0.010430 | | 8 2 2 5 | 3 1 1 1 | 35 69 | (-) 18288 | -0.005009 | | 3 2 5 5 | 2 1 1 1 | 70 69 | (-) 18323 | -0.005334 | | 3 2 5 5 | 1 2 1 1 | 69 70 | (-) 18405 | 0.005334 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.007483 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (+) 21412 | -0.007514 | | 8 5 1 1 | 2 7 2 2 | 10 35 | (-) 21412 | -0.005656 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.015170 | | 8 5 1 1 | 5 9 2 2 | 13 37 | (-) 21527 | -0.008161 | | 8 5 1 1 | 7 11 2 2 | 15 39 | (-) 21641 | -0.005776 | | 7 5 2 1 | 5 6 1 2 | 21 34 | (-) 21367 | -0.006381 | | 7 5 2 1 | 9 7 1 2 | 25 35 | (-) 21427 | 0.006118 | | 4 5 5 1 | 4 8 1 2 | 52 36 | (-) 21510 | -0.008910 | | 4 5 5 1 | 5 8 1 2 | 53 36 | (-) 21511 | -0.004932 | | 8 6 1 2 | 5 11 2 1 | 13 67 | (-) 23207 | -0.006381 | | 8 6 1 2 | 4 14 1 1 | 4 70 | (-) 23366 | -0.008910 | | 8 6 1 2 | 5 14 1 1 | 5 70 | (-) 23367 | -0.004932 | | 7 6 2 2 | 1 12 1 1 | 17 68 | (-) 23267 | 0.006118 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.007483 | | 6 6 3 2 | 10 11 1 1 | 42 67 | (-) 23236 | -0.005656 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (+) 23350 | 0.007514 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.015170 | | 6 6 3 2 | 13 13 1 1 | 45 69 | (-) 23351 | -0.008161 | | 6 6 3 2 | 15 15 1 1 | 47 71 | (-) 23465 | -0.005776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.004796 ******************************************************************************* -------------------------- 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= 0.644413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5024840131 13.6732855410 2 0.5986121317 16.2890647077 3 0.6380253604 17.3615532167 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.821516607913210 @@ 5 2 -108.725388489383718 @@ 5 3 -108.685975260687798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9480 % Double Excitation Contribution : 4.0520 % ||T1||/||T2|| : 4.8661 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 | | -0.664188 | | 7 3 | 1 1 | 73 | | 0.664188 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067881 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9191 % Double Excitation Contribution : 6.0809 % ||T1||/||T2|| : 3.9300 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 | | -0.366306 | | 5 1 | 1 2 | 29 | | 0.771153 | | 6 2 | 1 1 | 57 | | -0.307517 | | 7 3 | 1 1 | 73 | | -0.307517 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060282 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.073437 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054157 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193824 Printed all double excitations greater than 0.049319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0191 % Double Excitation Contribution : 7.9809 % ||T1||/||T2|| : 3.3956 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 | | -0.563660 | | 5 1 | 1 2 | 29 | | -0.532985 | | 6 2 | 1 1 | 57 | | -0.373718 | | 7 3 | 1 1 | 73 | | -0.373718 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.073405 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.071839 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.071839 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.073405 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.069360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191853 Printed all double excitations greater than 0.056501 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= 0.638025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502504 13.673842 2 0.598624 16.289394 3 0.638043 17.362039 Converged root to diff. -0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.685957401579358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9480 % Double Excitation Contribution : 4.0520 % ||T1||/||T2|| : 4.8661 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 | | -0.664188 | | 7 3 | 1 1 | 73 | | 0.664188 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067881 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.195906 Printed all double excitations greater than 0.040259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9215 % Double Excitation Contribution : 6.0785 % ||T1||/||T2|| : 3.9308 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 | | -0.366226 | | 5 1 | 1 2 | 29 | | 0.771266 | | 6 2 | 1 1 | 57 | | -0.307442 | | 7 3 | 1 1 | 73 | | -0.307442 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060269 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.073420 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054153 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193826 Printed all double excitations greater than 0.049309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0237 % Double Excitation Contribution : 7.9763 % ||T1||/||T2|| : 3.3966 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 | | -0.563781 | | 5 1 | 1 2 | 29 | | -0.532854 | | 6 2 | 1 1 | 57 | | -0.373754 | | 7 3 | 1 1 | 73 | | -0.373754 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.073367 | | 1 2 5 2 | 2 1 1 1 | 90 55 | 6300 | -0.071812 | | 5 3 1 3 | 14 2 2 1 | 42 71 | 8092 | -0.071812 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.073367 | | 1 5 5 5 | 21 2 1 1 | 109 86 | 9884 | 0.069328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.191858 Printed all double excitations greater than 0.056485 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= 0.598624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502640 13.677531 2 0.598694 16.291295 Converged root to diff. -0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.725306535699843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9581 % Double Excitation Contribution : 4.0419 % ||T1||/||T2|| : 4.8725 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 | | -0.664223 | | 7 3 | 1 1 | 73 | | 0.664223 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067667 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.195916 Printed all double excitations greater than 0.040209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9382 % Double Excitation Contribution : 6.0618 % ||T1||/||T2|| : 3.9366 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 | | -0.366314 | | 5 1 | 1 2 | 29 | | 0.771786 | | 6 2 | 1 1 | 57 | | -0.306871 | | 7 3 | 1 1 | 73 | | -0.306871 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | 3221 | 0.060178 | | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.073277 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.054088 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.054088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.193843 Printed all double excitations greater than 0.049241 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502640 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502954 13.686083 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502953 13.686058 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.821047241399484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9789 % Double Excitation Contribution : 4.0211 % ||T1||/||T2|| : 4.8856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.664282 | | 7 3 | 1 1 | 73 | | 0.664282 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.067224 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.067224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040105 ******************************************************************************* -------------------------- 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= 0.586410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4150414205 11.2938515557 2 0.4560094676 12.4086488260 3 0.5829493711 15.8628593119 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.908959200580881 @@ 5 2 -108.867991153465837 @@ 5 3 -108.741051249959156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3280 % Double Excitation Contribution (+/-): 0.1649 % / 0.5071 % ||T1||/||T2|| : 12.1574 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 | | 0.651853 | | 6 2 | 2 1 | 58 | | 0.252628 | | 7 3 | 1 1 | 73 | | 0.651853 | | 7 3 | 2 1 | 74 | | 0.252628 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011533 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006937 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008794 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006040 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004457 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005116 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003551 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003418 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003519 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.007521 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003418 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005310 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004274 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003325 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003551 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003418 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003418 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005310 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004274 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003519 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.007521 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003325 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003651 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008794 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008540 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006040 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004791 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003404 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005205 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003418 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005442 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011533 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006937 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004457 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005116 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003586 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003347 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003586 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003347 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003727 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003864 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003994 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008693 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003852 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008693 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003852 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003592 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008628 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005903 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008628 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005903 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003994 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005270 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005259 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003738 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003819 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003592 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006549 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004477 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004366 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008472 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004826 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009215 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004201 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003902 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004379 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005904 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009215 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004201 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005904 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006270 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003537 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004135 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003727 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003864 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008628 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005903 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003994 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003852 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003819 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008693 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003852 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003592 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003994 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008628 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005903 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005270 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005259 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003738 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008693 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003592 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009215 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004201 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005904 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006270 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003537 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004366 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008472 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004826 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009215 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004201 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003902 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004379 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005904 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006549 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004477 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004135 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003551 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003551 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003651 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008540 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005442 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004791 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003404 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005205 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2904 % Double Excitation Contribution (+/-): 0.1301 % / 0.5794 % ||T1||/||T2|| : 11.8292 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 | | 0.662137 | | 6 2 | 2 1 | 58 | | 0.231553 | | 7 3 | 1 1 | 73 | | -0.662137 | | 7 3 | 2 1 | 74 | | -0.231553 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011843 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006952 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.003733 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010883 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006890 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004124 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005368 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003382 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006795 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004124 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006571 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003659 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004349 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004419 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003940 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003667 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004147 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003419 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003628 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004091 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006445 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003800 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.006340 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004543 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003663 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003396 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003419 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003628 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003800 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006340 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004543 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003663 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004091 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006445 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003396 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006721 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.003733 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010883 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006016 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006795 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004124 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006571 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003659 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004419 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003940 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003667 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004147 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006890 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011843 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006952 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004124 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005368 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003382 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003858 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003941 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003929 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008599 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003872 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008762 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006170 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004575 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004296 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005087 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005431 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003983 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004225 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003847 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003451 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003605 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007374 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004850 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004033 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004784 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008830 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004903 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009050 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004099 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003732 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003910 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004545 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005849 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004133 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003858 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003941 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004575 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004296 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004225 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003847 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008599 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003872 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003451 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003605 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003929 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008762 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006170 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005087 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005431 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003983 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004033 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003732 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004784 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008830 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004903 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009050 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004099 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003910 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004545 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005849 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007374 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004850 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004133 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004071 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004800 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004079 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005714 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004002 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005331 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003720 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005717 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003937 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004071 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004800 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004079 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005714 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006721 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004002 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006016 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005331 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003720 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005717 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3645 % Double Excitation Contribution (+/-): 0.3291 % / 1.3065 % ||T1||/||T2|| : 7.7551 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 | | -0.370706 | | 5 1 | 1 2 | 29 | | 0.888608 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.028475 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036434 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025578 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= 0.582949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415045 11.293949 2 0.456015 12.408796 3 0.582945 15.862745 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.741055457379204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3280 % Double Excitation Contribution (+/-): 0.1649 % / 0.5071 % ||T1||/||T2|| : 12.1574 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 | | 0.651853 | | 6 2 | 2 1 | 58 | | 0.252628 | | 7 3 | 1 1 | 73 | | 0.651853 | | 7 3 | 2 1 | 74 | | 0.252628 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011533 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006937 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008794 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006040 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004457 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005116 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003551 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003418 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003519 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.007521 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003418 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005310 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004274 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003325 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003551 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003418 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003418 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005310 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004274 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003519 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.007521 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003325 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003651 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008794 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008540 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006040 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004791 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003404 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005205 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003418 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005442 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011533 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006937 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004457 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005116 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003586 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003347 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003586 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003347 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003727 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003864 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003994 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008693 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003852 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008693 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003852 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003592 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008628 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005903 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008628 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005903 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003994 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005270 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005259 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003738 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003819 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003592 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006549 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004477 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004366 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008472 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004826 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009215 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004201 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003902 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004379 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005904 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009215 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004201 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005904 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006270 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003537 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004135 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003727 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003864 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008628 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005903 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003994 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003852 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003819 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008693 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003852 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003592 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003994 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008628 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005903 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005270 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005259 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003738 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008693 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003592 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009215 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004201 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005904 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006270 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003537 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004366 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008472 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004826 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009215 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004201 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003902 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004379 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005904 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006549 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004477 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004135 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003551 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003551 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003651 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008540 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005442 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004791 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003404 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005205 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2904 % Double Excitation Contribution (+/-): 0.1301 % / 0.5794 % ||T1||/||T2|| : 11.8292 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 | | 0.662137 | | 6 2 | 2 1 | 58 | | 0.231553 | | 7 3 | 1 1 | 73 | | -0.662137 | | 7 3 | 2 1 | 74 | | -0.231553 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011843 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006952 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.003733 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010883 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006890 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004124 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005368 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003382 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006795 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004124 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006571 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003659 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004349 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004419 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003940 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003667 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004147 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003419 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003628 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004091 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006445 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003800 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.006340 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004543 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003663 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003396 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003419 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003628 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003800 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006340 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004543 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003663 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004091 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006445 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003396 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006721 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.003733 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010883 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006016 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006795 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004124 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006571 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003659 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004419 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003940 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003667 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004147 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006890 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011843 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006952 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004124 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005368 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003382 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004349 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003858 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003941 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003929 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008599 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003872 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008762 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006170 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004575 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004296 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005087 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005431 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003983 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004225 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003847 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003451 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003605 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007374 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004850 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004033 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004784 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008830 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004903 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009050 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004099 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003732 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003910 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004545 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005849 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004133 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003858 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003941 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004575 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004296 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004225 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003847 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008599 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003872 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003451 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003605 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003929 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008762 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006170 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005087 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005431 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003983 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004033 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003732 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004784 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008830 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004903 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009050 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004099 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003910 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004545 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005849 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007374 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004850 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004133 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004071 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004800 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004079 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005714 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.004002 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005331 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003720 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005717 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003937 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004071 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004800 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004079 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005714 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006721 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.004002 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.006016 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005331 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003720 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005717 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.003369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3645 % Double Excitation Contribution (+/-): 0.3291 % / 1.3065 % ||T1||/||T2|| : 7.7551 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 | | -0.370706 | | 5 1 | 1 2 | 29 | | 0.888608 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | (-) 3164 | 0.028475 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.036434 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.036434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.198358 Printed all double excitations greater than 0.025578 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= 0.456015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415242 11.299310 2 0.456276 12.415899 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= 0.456276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415242 11.299303 2 0.456276 12.415889 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 -108.867725088558885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3307 % Double Excitation Contribution (+/-): 0.1643 % / 0.5050 % ||T1||/||T2|| : 12.1821 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 | | 0.651809 | | 6 2 | 2 1 | 58 | | 0.252719 | | 7 3 | 1 1 | 73 | | 0.651809 | | 7 3 | 2 1 | 74 | | 0.252719 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011468 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006920 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008733 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006022 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004442 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005098 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003545 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003413 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003496 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.007487 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003379 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005268 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004259 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003318 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003545 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003413 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003379 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005268 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004259 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003496 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.007487 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003318 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003600 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008733 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008527 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006022 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004773 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003402 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005196 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003411 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005446 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011468 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006920 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004442 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005098 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003579 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003350 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003579 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003350 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003726 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003863 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003988 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008664 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003851 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008664 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003851 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003583 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008612 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005900 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008612 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005900 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003988 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005254 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005246 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003730 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003800 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003583 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006519 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004462 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004348 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008450 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004816 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009198 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004196 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003892 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004372 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005900 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009198 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004196 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005900 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006258 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003535 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004129 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003726 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003863 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008612 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005900 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003988 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003851 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003800 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008664 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003851 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003583 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003988 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008612 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005900 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005254 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005246 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003730 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008664 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003583 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009198 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004196 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005900 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006258 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003535 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004348 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008450 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004816 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009198 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004196 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003892 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004372 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005900 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006519 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004462 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004129 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003545 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003545 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003600 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008527 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005446 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004773 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003402 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005196 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2931 % Double Excitation Contribution (+/-): 0.1295 % / 0.5774 % ||T1||/||T2|| : 11.8520 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 | | 0.662124 | | 6 2 | 2 1 | 58 | | 0.231599 | | 7 3 | 1 1 | 73 | | -0.662124 | | 7 3 | 2 1 | 74 | | -0.231599 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011778 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006935 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.003682 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.010873 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | 0.006897 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.004099 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.005354 | | 5 2 1 2 | 9 2 2 1 | 37 56 | (-) 6362 | 0.003377 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.006774 | | 5 2 1 2 | 15 3 1 1 | 15 57 | (-) 6455 | 0.004125 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006564 | | 5 2 1 2 | 18 3 1 1 | 18 57 | (-) 6458 | 0.003659 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004331 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004412 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003937 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003661 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004142 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003413 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003624 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.004067 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.006414 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003761 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.006295 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004530 | | 1 2 5 2 | 6 1 1 1 | 94 55 | (-) 6304 | -0.003657 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003391 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003413 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | -0.003624 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | -0.003761 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | 0.006295 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | -0.004530 | | 5 3 1 3 | 18 2 2 1 | 46 71 | (-) 8096 | 0.003657 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | -0.004067 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.006414 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | -0.003391 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006667 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.003682 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.010873 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005998 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.006774 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (-) 8232 | -0.004125 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006564 | | 6 3 2 3 | 14 3 1 1 | 70 72 | (-) 8235 | -0.003659 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004412 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003937 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003661 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004142 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | -0.006897 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.011778 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.006935 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.004099 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.005354 | | 1 3 5 3 | 16 2 1 1 | 104 71 | (-) 8154 | -0.003377 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004331 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003856 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003941 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003924 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008571 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003872 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008746 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.006167 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.004567 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.004295 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005074 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005420 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003976 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004208 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003827 | | 2 2 5 1 | 12 2 1 2 | 80 17 | (-) 14288 | 0.003439 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003597 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.007340 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004834 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.004026 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004768 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008809 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004894 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009030 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004093 | | 2 1 5 2 | 1 6 1 1 | 69 36 | (-) 15854 | -0.003728 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003901 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004539 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005845 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004126 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | -0.003856 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | 0.003941 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.004567 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.004295 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004208 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003827 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.008571 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | -0.003872 | | 7 3 1 1 | 5 3 1 2 | 5 18 | (-) 21019 | -0.003439 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | 0.003597 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | 0.003924 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008746 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.006167 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.005074 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.005420 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003976 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.004026 | | 7 1 1 3 | 10 6 2 1 | 26 44 | (-) 23198 | 0.003728 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | 0.004768 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008809 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | -0.004894 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.009030 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | 0.004093 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | 0.003901 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | 0.004539 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | 0.005845 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007340 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.004834 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004126 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004063 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004792 | | 7 4 2 1 | 10 8 1 2 | 26 16 | (-) 27192 | 0.004077 | | 6 4 3 1 | 1 8 1 2 | 33 16 | (-) 27199 | 0.005695 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.003986 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | 0.005329 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.003710 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005706 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.003934 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004063 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004792 | | 4 3 5 2 | 2 15 1 1 | 50 31 | (-) 28056 | -0.004077 | | 8 2 1 3 | 1 1 1 1 | 1 32 | (-) 28063 | -0.005695 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.006667 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.003986 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.005998 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | -0.005329 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.003710 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005706 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.003934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003363 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.415242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415306 11.301060 Converged root to diff. -0.000065 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.908694305964431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3314 % Double Excitation Contribution (+/-): 0.1641 % / 0.5045 % ||T1||/||T2|| : 12.1884 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 | | 0.651807 | | 6 2 | 2 1 | 58 | | 0.252716 | | 7 3 | 1 1 | 73 | | 0.651807 | | 7 3 | 2 1 | 74 | | 0.252716 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.011457 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.006915 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008723 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006017 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.004439 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.005095 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | 0.003543 | | 6 2 2 2 | 10 1 1 1 | 66 55 | (+) 6276 | 0.003409 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (+) 6412 | 0.003493 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.007479 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (+) 6301 | 0.003374 | | 1 2 5 2 | 3 1 1 1 | 91 55 | (-) 6301 | -0.005259 | | 1 2 5 2 | 5 1 1 1 | 93 55 | (-) 6303 | 0.004256 | | 1 2 5 2 | 3 2 1 1 | 91 56 | (-) 6416 | 0.003315 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | -0.003543 | | 5 3 1 3 | 18 2 1 1 | 18 71 | (+) 8068 | 0.003409 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (+) 8093 | 0.003374 | | 5 3 1 3 | 15 2 2 1 | 43 71 | (-) 8093 | -0.005259 | | 5 3 1 3 | 17 2 2 1 | 45 71 | (-) 8095 | 0.004256 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (+) 8204 | 0.003493 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.007479 | | 5 3 1 3 | 15 3 2 1 | 43 72 | (-) 8208 | 0.003315 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003592 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008723 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008522 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006017 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.004766 | | 6 3 2 3 | 11 3 1 1 | 67 72 | (+) 8232 | -0.003403 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005193 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | 0.003409 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005446 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.011457 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.006915 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | -0.004439 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.005095 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003576 | | 5 5 1 5 | 23 3 1 1 | 23 87 | (-) 9913 | -0.003350 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003576 | | 5 5 1 5 | 10 3 2 1 | 38 87 | (-) 9928 | -0.003350 | | 6 2 1 1 | 5 1 1 1 | 5 1 | (-) 12885 | 0.003725 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003862 | | 6 2 1 1 | 15 2 2 1 | 31 2 | (-) 12994 | 0.003989 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.008660 | | 6 2 1 1 | 8 2 1 2 | 8 17 | (-) 14216 | -0.003851 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.008660 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003851 | | 6 2 1 1 | 8 3 2 2 | 24 18 | (-) 14315 | -0.003583 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008607 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.005899 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008607 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | -0.005899 | | 5 2 2 1 | 24 2 1 1 | 56 2 | (-) 13019 | -0.003989 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005251 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.005243 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003728 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003797 | | 2 2 5 1 | 14 2 1 2 | 82 17 | (-) 14290 | 0.003583 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006514 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004459 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (+) 15700 | -0.004344 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008447 | | 2 1 5 2 | 14 4 1 1 | 82 34 | (-) 15701 | 0.004815 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009194 | | 2 1 5 2 | 12 5 1 1 | 80 35 | (-) 15782 | 0.004195 | | 2 1 5 2 | 9 6 1 1 | 77 36 | (-) 15862 | -0.003891 | | 2 1 5 2 | 7 7 1 1 | 75 37 | (-) 15943 | -0.004371 | | 2 1 5 2 | 3 9 1 1 | 71 39 | (-) 16105 | 0.005899 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009194 | | 6 4 1 3 | 14 3 2 1 | 30 60 | (-) 17807 | 0.004195 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.005899 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | 0.006253 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003535 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004127 | | 7 3 1 1 | 5 1 1 1 | 5 1 | (-) 19608 | 0.003725 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003862 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008607 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | -0.005899 | | 7 3 1 1 | 13 2 2 1 | 29 2 | (-) 19715 | -0.003989 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003851 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003797 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.008660 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 20947 | 0.003851 | | 7 3 1 1 | 7 3 1 2 | 7 18 | (-) 21021 | -0.003583 | | 8 3 2 1 | 7 2 1 1 | 39 2 | (-) 19725 | -0.003989 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008607 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | -0.005899 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005251 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.005243 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003728 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.008660 | | 3 3 5 1 | 12 2 1 2 | 80 17 | (-) 21011 | -0.003583 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009194 | | 7 4 1 2 | 3 3 1 1 | 3 33 | (-) 22262 | 0.004195 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.005899 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006253 | | 7 1 1 3 | 4 9 2 1 | 20 47 | (+) 23441 | 0.003535 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (+) 23071 | -0.004344 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.008447 | | 5 1 3 3 | 26 4 1 1 | 66 42 | (-) 23072 | 0.004815 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009194 | | 5 1 3 3 | 24 5 1 1 | 64 43 | (-) 23153 | -0.004195 | | 5 1 3 3 | 21 6 1 1 | 61 44 | (-) 23233 | -0.003891 | | 5 1 3 3 | 19 7 1 1 | 59 45 | (-) 23314 | -0.004371 | | 5 1 3 3 | 15 9 1 1 | 55 47 | (-) 23476 | -0.005899 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.006514 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004459 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.004127 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003543 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003543 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003592 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008522 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005446 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.004766 | | 8 2 1 3 | 8 2 1 1 | 8 33 | (+) 28126 | 0.003403 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005193 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | -0.003409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 ******************************************************************************* -------------------------- 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= 0.722185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4312393901 11.7346207305 2 0.7127210365 19.3941259575 3 0.7137322055 19.4216412659 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.892761230956339 @@ 6 2 -108.611279584604702 @@ 6 3 -108.610268415592728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9932 % Double Excitation Contribution : 7.0068 % ||T1||/||T2|| : 3.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | 0.926267 | | 6 1 | 2 2 | 18 | | 0.250845 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.137839 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.088999 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.066436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192866 Printed all double excitations greater than 0.052941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2838 % Double Excitation Contribution : 8.7162 % ||T1||/||T2|| : 3.2362 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 | | 0.937345 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065517 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.106345 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066492 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.111486 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.073198 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.065828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191085 Printed all double excitations greater than 0.059046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4734 % Double Excitation Contribution : 5.5266 % ||T1||/||T2|| : 4.1345 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 | | 0.959430 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.053071 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056929 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.068007 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055484 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.052231 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.050914 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194395 Printed all double excitations greater than 0.047018 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= 0.713732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431250 11.734899 2 0.712729 19.394340 3 0.713761 19.422420 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.610239812856008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9967 % Double Excitation Contribution : 7.0033 % ||T1||/||T2|| : 3.6440 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 | | 0.926286 | | 6 1 | 2 2 | 18 | | 0.250843 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.137801 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.088965 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.066424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192870 Printed all double excitations greater than 0.052928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | 0.937289 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065496 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.106266 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066466 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.111419 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.073139 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.065799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4773 % Double Excitation Contribution : 5.5227 % ||T1||/||T2|| : 4.1361 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 | | 0.959456 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.053043 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.056895 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | 0.067979 | | 5 1 2 1 | 19 23 1 1 | 51 23 | 11192 | 0.055455 | | 5 1 2 1 | 11 17 1 2 | 43 44 | 12927 | -0.052202 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.050887 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.063091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.047001 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= 0.712729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431250 11.734913 2 0.712729 19.394341 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.611271685299172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9967 % Double Excitation Contribution : 7.0033 % ||T1||/||T2|| : 3.6440 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 | | 0.926286 | | 6 1 | 2 2 | 18 | | 0.250843 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.137801 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.088965 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.066424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192870 Printed all double excitations greater than 0.052928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | 0.937289 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 11 2 1 | 33 41 | 4633 | 0.065496 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | 0.106266 | | 6 1 2 2 | 8 22 1 1 | 64 52 | 5929 | 0.066466 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | 0.111419 | | 6 5 1 5 | 8 9 1 1 | 8 93 | 16959 | -0.073139 | | 5 4 3 1 | 26 3 1 2 | 66 11 | 19507 | 0.065799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431537 11.742728 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431537 11.742724 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 -108.892463441441635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1278 % Double Excitation Contribution : 6.8722 % ||T1||/||T2|| : 3.6812 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 | | 0.926989 | | 6 1 | 2 2 | 18 | | 0.250840 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.136115 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.087742 | | 7 1 3 2 | 11 11 1 1 | 83 41 | 4683 | 0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193005 Printed all double excitations greater than 0.052430 ******************************************************************************* -------------------------- 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= 0.720195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3798724584 10.3368554158 2 0.6973180932 18.9749905498 3 0.7142045858 19.4344953885 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.944128162677714 @@ 6 2 -108.626682527889272 @@ 6 3 -108.609796035266427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5215 % Double Excitation Contribution (+/-): 0.2863 % / 1.1922 % ||T1||/||T2|| : 8.1630 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 | | 0.941747 | | 6 1 | 2 2 | 18 | | 0.300512 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027008 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048940 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.028598 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.027004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0386 % Double Excitation Contribution (+/-): 0.3303 % / 1.6310 % ||T1||/||T2|| : 7.0700 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 | | 0.716782 | | 5 2 | 1 1 | 33 | | -0.625926 | | 6 1 | 2 2 | 18 | | -0.219042 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041682 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.039206 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.030279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7047 % Double Excitation Contribution (+/-): 0.3644 % / 1.9309 % ||T1||/||T2|| : 6.5244 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 | | 0.617166 | | 5 2 | 1 1 | 33 | | 0.758358 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.033079 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.037768 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.033263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030300 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= 0.714205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379869 10.336775 2 0.697312 18.974813 3 0.714217 19.434824 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.609783963058845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5215 % Double Excitation Contribution (+/-): 0.2863 % / 1.1922 % ||T1||/||T2|| : 8.1630 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 | | 0.941747 | | 6 1 | 2 2 | 18 | | 0.300509 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027008 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048940 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.028598 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.027004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0382 % Double Excitation Contribution (+/-): 0.3303 % / 1.6315 % ||T1||/||T2|| : 7.0691 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 | | 0.717101 | | 5 2 | 1 1 | 33 | | -0.625545 | | 6 1 | 2 2 | 18 | | -0.219091 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041699 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.039225 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.030292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7062 % Double Excitation Contribution (+/-): 0.3642 % / 1.9295 % ||T1||/||T2|| : 6.5266 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 | | 0.616863 | | 5 2 | 1 1 | 33 | | 0.758624 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.033052 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.037742 | | 6 1 1 1 | 5 23 2 1 | 21 23 | (-) 11162 | 0.033241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197693 Printed all double excitations greater than 0.030290 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= 0.697312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379898 10.337538 2 0.697353 18.975942 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.626647564800891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5231 % Double Excitation Contribution (+/-): 0.2860 % / 1.1909 % ||T1||/||T2|| : 8.1677 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 | | 0.941763 | | 6 1 | 2 2 | 18 | | 0.300495 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026987 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048903 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.028584 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0420 % Double Excitation Contribution (+/-): 0.3295 % / 1.6285 % ||T1||/||T2|| : 7.0762 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 | | 0.717162 | | 5 2 | 1 1 | 33 | | -0.625523 | | 6 1 | 2 2 | 18 | | -0.219053 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | 0.041650 | | 1 1 5 2 | 10 21 1 1 | 98 51 | (-) 5848 | 0.039178 | | 6 5 1 5 | 8 9 1 1 | 8 93 | (-) 16959 | 0.030245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027986 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380261 10.347422 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380261 10.347425 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 -108.943739731151609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5499 % Double Excitation Contribution (+/-): 0.2813 % / 1.1688 % ||T1||/||T2|| : 8.2438 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 | | 0.941958 | | 6 1 | 2 2 | 18 | | 0.300337 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026672 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048229 | | 1 1 5 2 | 26 22 1 1 | 114 52 | (-) 5979 | 0.028326 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.026584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024084 ******************************************************************************* -------------------------- 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= 0.722185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4312393901 11.7346207305 2 0.7127210365 19.3941259575 3 0.7137322055 19.4216412659 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.892761230956339 @@ 7 2 -108.611279584604532 @@ 7 3 -108.610268415592714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9932 % Double Excitation Contribution : 7.0068 % ||T1||/||T2|| : 3.6431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | 0.926267 | | 7 1 | 2 2 | 18 | | 0.250845 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.088999 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.137839 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.066436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192866 Printed all double excitations greater than 0.052941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2838 % Double Excitation Contribution : 8.7162 % ||T1||/||T2|| : 3.2362 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 | | 0.937345 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066492 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.111486 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065517 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.106345 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.065828 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.073198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.191085 Printed all double excitations greater than 0.059046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4734 % Double Excitation Contribution : 5.5266 % ||T1||/||T2|| : 4.1345 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 | | 0.959430 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.053071 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055484 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.052231 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.050914 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056929 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063125 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.068007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194395 Printed all double excitations greater than 0.047018 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= 0.713732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431250 11.734899 2 0.712729 19.394340 3 0.713761 19.422420 Converged root to diff. -0.000029 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.610239812856008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9967 % Double Excitation Contribution : 7.0033 % ||T1||/||T2|| : 3.6440 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 | | 0.926286 | | 7 1 | 2 2 | 18 | | 0.250843 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.088965 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.137801 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.066424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192870 Printed all double excitations greater than 0.052928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | 0.937289 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066466 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.111419 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065496 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.106266 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.065799 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.073139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4773 % Double Excitation Contribution : 5.5227 % ||T1||/||T2|| : 4.1361 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 | | 0.959456 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.053043 | | 5 1 3 1 | 11 23 1 1 | 51 23 | 15674 | 0.055455 | | 7 2 1 2 | 10 1 2 1 | 26 55 | 18305 | -0.052202 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.050887 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.056895 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.063091 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | 0.067979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.194399 Printed all double excitations greater than 0.047001 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= 0.712729 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431250 11.734913 2 0.712729 19.394341 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.611271685299002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9967 % Double Excitation Contribution : 7.0033 % ||T1||/||T2|| : 3.6440 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 | | 0.926286 | | 7 1 | 2 2 | 18 | | 0.250843 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.088965 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.137801 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.066424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192870 Printed all double excitations greater than 0.052928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2924 % Double Excitation Contribution : 8.7076 % ||T1||/||T2|| : 3.2379 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 | | 0.937289 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 3 2 1 | 33 41 | 4633 | 0.066466 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | 0.111419 | | 6 1 2 3 | 8 14 1 1 | 64 52 | 5929 | 0.065496 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | 0.106266 | | 5 4 2 1 | 19 3 1 2 | 51 11 | 10196 | 0.065799 | | 7 5 1 5 | 8 9 1 1 | 8 93 | 21441 | -0.073139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.191094 Printed all double excitations greater than 0.059017 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431537 11.742728 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.431537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.431537 11.742724 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 -108.892463441441635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1278 % Double Excitation Contribution : 6.8722 % ||T1||/||T2|| : 3.6812 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 | | 0.926989 | | 7 1 | 2 2 | 18 | | 0.250840 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.087742 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.136115 | | 1 1 5 3 | 26 14 1 1 | 114 52 | 5979 | 0.065898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193005 Printed all double excitations greater than 0.052430 ******************************************************************************* -------------------------- 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= 0.720195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3798724584 10.3368554158 2 0.6973180932 18.9749905498 3 0.7142045858 19.4344953885 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.944128162677714 @@ 7 2 -108.626682527889187 @@ 7 3 -108.609796035266370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5215 % Double Excitation Contribution (+/-): 0.2863 % / 1.1922 % ||T1||/||T2|| : 8.1630 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 | | 0.941747 | | 7 1 | 2 2 | 18 | | 0.300512 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.027004 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048940 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027008 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.028598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0386 % Double Excitation Contribution (+/-): 0.3303 % / 1.6310 % ||T1||/||T2|| : 7.0700 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 | | 0.716782 | | 5 3 | 1 1 | 41 | | -0.625926 | | 7 1 | 2 2 | 18 | | -0.219042 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.039206 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041682 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.030279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198029 Printed all double excitations greater than 0.028010 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4345 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7047 % Double Excitation Contribution (+/-): 0.3644 % / 1.9309 % ||T1||/||T2|| : 6.5244 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 | | 0.617166 | | 5 3 | 1 1 | 41 | | 0.758358 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.037768 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.033079 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.033263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197691 Printed all double excitations greater than 0.030300 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= 0.714205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379869 10.336775 2 0.697312 18.974813 3 0.714217 19.434824 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.609783963058845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5215 % Double Excitation Contribution (+/-): 0.2863 % / 1.1922 % ||T1||/||T2|| : 8.1630 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 | | 0.941747 | | 7 1 | 2 2 | 18 | | 0.300509 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.027004 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048940 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027008 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.028598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198516 Printed all double excitations greater than 0.024319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0382 % Double Excitation Contribution (+/-): 0.3303 % / 1.6315 % ||T1||/||T2|| : 7.0691 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 | | 0.717101 | | 5 3 | 1 1 | 41 | | -0.625545 | | 7 1 | 2 2 | 18 | | -0.219091 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.039225 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041699 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.030292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198028 Printed all double excitations greater than 0.028013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7062 % Double Excitation Contribution (+/-): 0.3642 % / 1.9295 % ||T1||/||T2|| : 6.5266 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 | | 0.616863 | | 5 3 | 1 1 | 41 | | 0.758624 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.037742 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.033052 | | 8 1 2 1 | 4 23 1 1 | 36 23 | (-) 15659 | 0.033241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197693 Printed all double excitations greater than 0.030290 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= 0.697312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.379898 10.337538 2 0.697353 18.975942 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.626647564800791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5231 % Double Excitation Contribution (+/-): 0.2860 % / 1.1909 % ||T1||/||T2|| : 8.1677 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 | | 0.941763 | | 7 1 | 2 2 | 18 | | 0.300495 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026980 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048903 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026987 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.028584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024305 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0420 % Double Excitation Contribution (+/-): 0.3295 % / 1.6285 % ||T1||/||T2|| : 7.0762 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 | | 0.717162 | | 5 3 | 1 1 | 41 | | -0.625523 | | 7 1 | 2 2 | 18 | | -0.219053 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 11 2 1 1 | 67 40 | (-) 4552 | 0.039178 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | 0.041650 | | 7 5 1 5 | 8 9 1 1 | 8 93 | (-) 21441 | 0.030245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027986 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.379898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380261 10.347422 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380261 10.347425 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 -108.943739731151609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5499 % Double Excitation Contribution (+/-): 0.2813 % / 1.1688 % ||T1||/||T2|| : 8.2438 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 | | 0.941958 | | 7 1 | 2 2 | 18 | | 0.300337 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.026584 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048229 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026672 | | 7 1 3 3 | 11 3 1 1 | 83 41 | (-) 4683 | 0.028326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198545 Printed all double excitations greater than 0.024084 ******************************************************************************* -------------------------- 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= 0.910337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4902727745 13.3410008335 2 0.5014718066 13.6457420002 3 0.9013515458 24.5270232221 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.833727846599814 @@ 8 2 -108.822528814445263 @@ 8 3 -108.422649075216768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2690 % Double Excitation Contribution : 2.7310 % ||T1||/||T2|| : 5.9680 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 | | 0.663824 | | 6 3 | 2 1 | 34 | | 0.208988 | | 7 2 | 1 1 | 17 | | -0.663824 | | 7 2 | 2 1 | 18 | | -0.208988 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009384 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008156 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011629 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.009968 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009962 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007962 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010457 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008855 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007879 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016858 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008624 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010457 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009241 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011367 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007924 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009689 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007985 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.009968 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009962 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007962 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010457 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011367 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007924 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008855 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007879 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009689 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007985 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009384 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008156 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011629 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016858 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008624 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010457 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009241 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007886 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007837 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017391 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012194 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007288 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007681 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017725 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007681 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.007113 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008333 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017391 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012194 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007288 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.007101 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009909 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011192 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008204 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017725 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.007113 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007964 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007964 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007364 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007364 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018875 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008451 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018875 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008451 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011884 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011884 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009000 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006612 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007886 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007837 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007288 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017725 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007681 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017725 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007681 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.007113 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008333 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017391 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012194 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.007101 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017391 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012194 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009909 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011192 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007288 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008204 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.007113 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018875 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008451 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007964 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007364 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007964 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018875 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008451 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007364 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011884 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011884 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009000 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006612 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009384 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008156 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010457 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010356 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.011235 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009420 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007608 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011283 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007713 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006787 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014177 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011629 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.009473 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008158 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010457 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007166 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009848 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011535 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011367 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.013119 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007005 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008830 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006915 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007924 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.018735 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016316 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007391 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009384 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008156 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010457 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007166 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.018735 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016316 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007713 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007390 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007608 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014177 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011629 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009473 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008158 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010457 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010356 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009848 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011535 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011367 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.013120 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007005 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008830 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006915 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007924 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.011235 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009420 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011283 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.006610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8797 % Double Excitation Contribution : 4.1203 % ||T1||/||T2|| : 4.8239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.663996 | | 7 2 | 1 1 | 17 | | 0.663996 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069352 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.195836 Printed all double excitations greater than 0.040597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6541 % Double Excitation Contribution : 7.3459 % ||T1||/||T2|| : 3.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.646598 | | 7 2 | 2 1 | 18 | | 0.652923 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.062346 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062732 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.062094 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.061867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.192514 Printed all double excitations greater than 0.054207 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= 0.901352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.490299 13.341717 2 0.501507 13.646712 3 0.901389 24.528051 Converged root to diff. -0.000038 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.422611305923695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2690 % Double Excitation Contribution : 2.7310 % ||T1||/||T2|| : 5.9680 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 | | 0.663824 | | 6 3 | 2 1 | 34 | | 0.208988 | | 7 2 | 1 1 | 17 | | -0.663824 | | 7 2 | 2 1 | 18 | | -0.208988 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009384 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008156 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011629 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.009968 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009962 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007962 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010457 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008855 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007879 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016859 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008624 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010457 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009241 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011367 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007924 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009689 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007985 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.009968 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009962 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007962 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010457 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011367 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007924 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008855 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007879 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009689 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007985 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009384 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008156 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011629 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016858 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008624 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010457 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009241 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007886 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007837 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017391 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012194 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007288 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007681 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017725 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007681 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.007113 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008333 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017391 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012194 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007288 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.007101 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009909 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011192 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008204 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017725 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.007113 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007964 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007964 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007364 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007364 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018875 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008451 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018875 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008451 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011884 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011884 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.009000 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006612 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007886 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007837 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007288 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017725 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007681 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017725 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007681 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.007113 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008333 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017391 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012194 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.007101 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017391 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012194 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009909 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011192 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007288 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008204 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.007113 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018875 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008451 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007964 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007364 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007964 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018875 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008451 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007364 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011884 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011884 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.009000 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006612 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009384 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008156 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010457 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010356 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.011235 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009420 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007608 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011283 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007713 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006787 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.014177 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011629 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.009473 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008158 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010457 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007166 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009848 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011535 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011367 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.013119 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.007005 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008830 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006915 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007924 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.018735 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016316 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007390 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009384 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008156 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010457 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007166 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.018735 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016316 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007713 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007390 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007608 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.014177 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011629 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009473 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008158 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010457 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010356 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009848 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011535 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011367 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.013120 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.007005 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008830 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006915 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007924 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.011235 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009420 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011283 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197250 Printed all double excitations greater than 0.006610 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8800 % Double Excitation Contribution : 4.1200 % ||T1||/||T2|| : 4.8241 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 | | 0.663995 | | 7 2 | 1 1 | 17 | | 0.663997 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.069347 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.069346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.195837 Printed all double excitations greater than 0.040595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6603 % Double Excitation Contribution : 7.3397 % ||T1||/||T2|| : 3.5531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.646622 | | 7 2 | 2 1 | 18 | | 0.652944 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.062309 | | 7 1 2 1 | 12 6 1 2 | 28 33 | 21476 | 0.062694 | | 7 2 2 2 | 12 11 1 1 | 28 65 | 23268 | 0.062057 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.061829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9273 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054184 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= 0.501507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491462 13.373371 2 0.502958 13.686190 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= 0.502958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491459 13.373280 2 0.502954 13.686074 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.821046643344459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2980 % Double Excitation Contribution : 2.7020 % ||T1||/||T2|| : 6.0008 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 | | 0.663860 | | 6 3 | 2 1 | 34 | | 0.209200 | | 7 2 | 1 1 | 17 | | -0.663860 | | 7 2 | 2 1 | 18 | | -0.209200 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009338 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008144 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011512 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.009941 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009960 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007986 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010443 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008844 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007873 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006578 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016791 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008626 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010443 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009257 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011302 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007906 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009651 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007983 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.009941 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009960 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007986 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010443 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011302 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007906 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008844 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007873 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006578 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009651 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007983 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009338 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008144 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011512 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016791 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008626 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010443 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009257 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007876 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007834 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017297 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012179 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007272 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007677 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017546 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007677 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.007069 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008144 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017297 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012179 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007272 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.006943 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009820 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011111 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008134 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017546 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.007069 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007928 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007928 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007341 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007341 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018761 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008419 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018761 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008419 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011865 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011865 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008947 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006609 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007876 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007834 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007272 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017546 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007677 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017546 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007677 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.007069 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008144 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017297 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012179 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.006943 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017297 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012179 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009820 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011111 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007272 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008134 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.007069 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018761 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008419 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007928 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007341 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007928 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018761 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008419 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007341 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011865 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011865 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008947 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006609 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009338 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008144 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010443 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010399 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010816 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009431 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007582 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011145 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007693 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006748 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013794 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011512 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.009368 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008093 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010443 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007225 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009601 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011409 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011302 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012893 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006967 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008712 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006874 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007906 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.018263 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016262 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007279 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009338 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008144 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010443 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007225 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.018263 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016262 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007693 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007279 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007582 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.013794 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011512 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009368 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008093 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010443 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010399 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009601 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011409 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011302 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012893 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006967 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008712 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006874 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007906 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010816 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009431 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011145 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197279 Printed all double excitations greater than 0.006575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9792 % Double Excitation Contribution : 4.0208 % ||T1||/||T2|| : 4.8858 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 | | 0.664286 | | 7 2 | 1 1 | 17 | | 0.664286 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.067218 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.067218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.195938 Printed all double excitations greater than 0.040104 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.491459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.491488 13.374068 Converged root to diff. -0.000029 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.832512668523123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2985 % Double Excitation Contribution : 2.7015 % ||T1||/||T2|| : 6.0013 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 | | 0.663859 | | 6 3 | 2 1 | 34 | | 0.209208 | | 7 2 | 1 1 | 17 | | -0.663859 | | 7 2 | 2 1 | 18 | | -0.209208 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.009337 | | 5 3 1 2 | 8 11 2 1 | 36 27 | 3026 | 0.008144 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.011512 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.009945 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.009958 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.007986 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.010443 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | -0.008844 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007873 | | 5 3 1 2 | 9 12 1 1 | 9 28 | 3114 | -0.006578 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016788 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.008625 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.010443 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009258 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011302 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.007906 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.009650 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007983 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.009945 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.009958 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.007986 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.010443 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011302 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.007906 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | 0.008844 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007873 | | 5 2 1 3 | 25 4 2 1 | 53 35 | 3963 | 0.006578 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.009650 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007983 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.009337 | | 1 2 5 3 | 7 3 1 1 | 95 34 | 3890 | -0.008144 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.011512 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016788 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.008625 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.010443 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009258 | | 6 3 1 1 | 5 1 1 1 | 5 1 | 6215 | -0.007876 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007834 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017294 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | 0.012179 | | 6 3 1 1 | 13 2 2 1 | 29 2 | 6322 | 0.007273 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007677 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.017546 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 7554 | -0.007677 | | 6 3 1 1 | 7 3 1 2 | 7 18 | 7628 | 0.007070 | | 6 3 1 1 | 16 3 2 2 | 32 18 | 7653 | -0.008140 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.017294 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | 0.012179 | | 5 3 2 1 | 7 2 1 1 | 39 2 | 6332 | 0.007273 | | 5 3 2 1 | 3 2 1 2 | 35 17 | 7573 | 0.006942 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.009819 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.011109 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | 0.008133 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.017546 | | 2 3 5 1 | 12 2 1 2 | 80 17 | 7618 | 0.007070 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | 0.007927 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.007927 | | 5 4 2 2 | 10 6 1 1 | 42 36 | 9157 | -0.007341 | | 5 4 2 2 | 20 6 1 1 | 52 36 | 9167 | -0.007341 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018759 | | 2 4 5 2 | 12 5 1 1 | 80 35 | 9112 | -0.008420 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018759 | | 6 1 1 3 | 14 22 2 1 | 30 60 | 11137 | -0.008420 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.011865 | | 2 1 5 3 | 3 1 1 1 | 71 39 | 9435 | -0.011865 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.008947 | | 6 7 1 5 | 5 7 1 1 | 5 72 | 12108 | -0.006610 | | 7 2 1 1 | 5 1 1 1 | 5 1 | 12938 | 0.007876 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007834 | | 7 2 1 1 | 15 2 2 1 | 31 2 | 13047 | 0.007273 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.017546 | | 7 2 1 1 | 8 2 1 2 | 8 17 | 14269 | -0.007677 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.017546 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007677 | | 7 2 1 1 | 8 3 2 2 | 24 18 | 14368 | -0.007070 | | 7 2 1 1 | 16 3 2 2 | 32 18 | 14376 | 0.008140 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.017294 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | 0.012179 | | 8 2 2 1 | 3 2 1 2 | 35 17 | 14296 | -0.006942 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017294 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | -0.012179 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.009819 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.011109 | | 5 2 3 1 | 16 2 1 1 | 56 2 | 13072 | -0.007273 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | -0.008133 | | 3 2 5 1 | 14 2 1 2 | 82 17 | 14343 | 0.007070 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018759 | | 7 1 1 2 | 3 3 1 1 | 3 33 | 15592 | 0.008420 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.007927 | | 7 1 1 2 | 12 14 2 1 | 28 44 | 16530 | -0.007341 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | -0.007927 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018759 | | 5 1 3 2 | 24 13 1 1 | 64 43 | 16483 | -0.008420 | | 5 1 3 2 | 13 14 1 1 | 53 44 | 16555 | 0.007341 | | 5 1 3 2 | 15 17 1 1 | 55 47 | 16806 | -0.011865 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.011865 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.008947 | | 7 6 1 5 | 5 7 1 1 | 5 72 | 18831 | 0.006610 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.009337 | | 8 1 1 1 | 7 6 1 2 | 7 33 | 21455 | 0.008144 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.010443 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010400 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010809 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009429 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.007581 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011138 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.007691 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | -0.006747 | | 7 1 2 1 | 13 6 1 2 | 29 33 | 21477 | -0.013789 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | 0.011512 | | 7 1 2 1 | 15 6 1 2 | 31 33 | 21479 | 0.009367 | | 7 1 2 1 | 16 6 1 2 | 32 33 | 21480 | -0.008090 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.010443 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007226 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009596 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | -0.011407 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011302 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.012888 | | 7 1 2 1 | 16 8 1 2 | 32 35 | 21592 | 0.006966 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.008708 | | 6 1 3 1 | 2 7 1 2 | 34 34 | 21538 | 0.006873 | | 6 1 3 1 | 4 7 1 2 | 36 34 | 21540 | -0.007906 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.018257 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.016260 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.007272 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.009337 | | 8 2 1 2 | 7 11 1 1 | 7 65 | 23247 | 0.008144 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.010443 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007226 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.018257 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.016260 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.007691 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.007272 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.007581 | | 7 2 2 2 | 13 11 1 1 | 29 65 | 23269 | 0.013789 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | 0.011512 | | 7 2 2 2 | 15 11 1 1 | 31 65 | 23271 | -0.009367 | | 7 2 2 2 | 16 11 1 1 | 32 65 | 23272 | 0.008090 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.010443 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010400 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009596 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | 0.011407 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011302 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.012888 | | 7 2 2 2 | 16 13 1 1 | 32 67 | 23384 | -0.006966 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.008708 | | 6 2 3 2 | 2 12 1 1 | 34 66 | 23330 | -0.006873 | | 6 2 3 2 | 4 12 1 1 | 36 66 | 23332 | -0.007906 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010809 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009429 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011138 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | 0.006747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.006575 ******************************************************************************* -------------------------- 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= 0.898372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4552853867 12.3889455836 2 0.4839053818 13.1677352647 3 0.8699618699 23.6728666902 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.868715234323403 @@ 8 2 -108.840095239285148 @@ 8 3 -108.454038751145120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2830 % Double Excitation Contribution (+/-): 0.1319 % / 0.5851 % ||T1||/||T2|| : 11.7675 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 | | 0.662192 | | 6 3 | 2 1 | 34 | | 0.231371 | | 7 2 | 1 1 | 17 | | 0.662192 | | 7 2 | 2 1 | 18 | | 0.231371 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003436 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004882 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003534 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004729 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003737 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004327 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005396 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006245 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005022 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003639 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004882 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003534 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004729 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003737 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004327 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003436 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006868 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005396 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006245 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006068 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005022 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003639 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003862 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003944 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008807 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006178 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003940 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003875 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004273 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003895 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003482 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004597 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004301 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005121 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005462 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004003 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008675 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003627 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007460 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004891 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004049 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003742 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004832 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008885 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004925 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003744 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003933 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004562 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009103 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004116 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005859 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004152 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003862 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003944 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008675 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003875 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003627 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004597 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004301 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008807 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006178 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005121 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005462 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003940 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004003 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004273 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003895 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003482 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009103 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.004116 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004049 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003742 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004832 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008885 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004925 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003744 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003933 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004562 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005859 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007460 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004891 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004152 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004092 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004823 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003638 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004084 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003988 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005229 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004460 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005325 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003648 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003391 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003910 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006470 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005765 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004579 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003685 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005337 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003442 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004201 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005409 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005749 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004163 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006531 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003411 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004399 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003398 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003944 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010664 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006228 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004092 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004823 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003638 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004084 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006068 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005337 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003442 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010664 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006228 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003648 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003910 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006470 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005765 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004579 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003685 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003988 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004201 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005409 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005749 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004163 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006531 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003411 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004399 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003398 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003944 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006868 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005229 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004460 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005325 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.003387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7646 % Double Excitation Contribution (+/-): 0.1645 % / 1.0710 % ||T1||/||T2|| : 8.9411 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 | | 0.668095 | | 6 3 | 2 1 | 34 | | 0.212967 | | 7 2 | 1 1 | 17 | | -0.668095 | | 7 2 | 2 1 | 18 | | -0.212967 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035585 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7627 % Double Excitation Contribution (+/-): 0.9623 % / 89.2750 % ||T1||/||T2|| : 0.3289 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 | | -0.227779 | | 6 3 | 2 1 | 34 | | -0.101614 | | 7 2 | 2 1 | 18 | | -0.101663 | | 8 1 | 1 2 | 9 | | 0.136054 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.192699 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.606547 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.192701 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.606549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.062491 Printed all double excitations greater than 0.189987 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= 0.869962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455357 12.390896 2 0.484021 13.170892 3 0.870704 23.693051 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= 0.870704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.455356 12.390859 2 0.484019 13.170837 3 0.870687 23.692589 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.453313965011020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2837 % Double Excitation Contribution (+/-): 0.1317 % / 0.5846 % ||T1||/||T2|| : 11.7732 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 | | 0.662186 | | 6 3 | 2 1 | 34 | | 0.231392 | | 7 2 | 1 1 | 17 | | 0.662187 | | 7 2 | 2 1 | 18 | | 0.231391 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003434 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004882 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003534 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004727 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003737 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004327 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005394 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006242 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005021 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003640 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004882 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003534 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004727 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003737 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004326 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003434 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006855 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005394 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006242 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006063 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005021 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003640 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003862 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003944 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008803 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006177 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003939 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003875 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004273 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003891 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003481 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004594 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004300 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005117 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005459 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.004002 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008669 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003626 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007453 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004888 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004047 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003741 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004827 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008881 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004924 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003742 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003931 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004561 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009099 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004115 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005859 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004150 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003862 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003944 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008669 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003875 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003626 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004594 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004300 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008803 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006177 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005117 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005459 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003939 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.004002 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004273 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003891 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003481 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009099 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.004115 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004047 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003741 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004827 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008881 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004924 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003742 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003931 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004561 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005859 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007453 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004888 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004150 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004090 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004821 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003636 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004084 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.003990 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005216 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004459 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005317 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003646 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003389 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003900 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006458 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005760 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004576 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003683 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005337 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003443 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004194 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005405 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005747 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004156 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006523 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003409 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004393 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003397 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003943 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010648 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006227 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004090 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004821 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003636 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004084 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006063 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005337 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003443 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010648 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006227 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003646 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003900 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006458 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005760 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004576 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003683 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.003990 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004194 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005405 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005747 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004156 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006523 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003409 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004393 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003397 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003943 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006855 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005216 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004459 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005317 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.003385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7667 % Double Excitation Contribution (+/-): 0.1642 % / 1.0691 % ||T1||/||T2|| : 8.9489 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 | | 0.668104 | | 6 3 | 2 1 | 34 | | 0.212966 | | 7 2 | 1 1 | 17 | | -0.668104 | | 7 2 | 2 1 | 18 | | -0.212965 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.035517 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022211 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.9757 % Double Excitation Contribution (+/-): 0.9593 % / 89.0650 % ||T1||/||T2|| : 0.3329 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 | | -0.228875 | | 6 3 | 2 1 | 34 | | -0.104995 | | 7 2 | 2 1 | 18 | | -0.104976 | | 8 1 | 1 2 | 9 | | 0.136139 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 16 3 2 2 | 32 18 | (-) 7653 | 0.192647 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.605756 | | 7 2 1 1 | 16 3 2 2 | 32 18 | (-) 14376 | 0.192647 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.605756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9492 Printed all single excitations greater than 0.063169 Printed all double excitations greater than 0.189762 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= 0.484019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456222 12.414441 2 0.485393 13.208224 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= 0.485393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456220 12.414385 2 0.485391 13.208147 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.838610117565025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2926 % Double Excitation Contribution (+/-): 0.1296 % / 0.5777 % ||T1||/||T2|| : 11.8477 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 | | 0.662127 | | 6 3 | 2 1 | 34 | | 0.231590 | | 7 2 | 1 1 | 17 | | 0.662127 | | 7 2 | 2 1 | 18 | | 0.231590 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003414 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004881 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003533 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004696 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003731 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004315 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005349 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006217 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005010 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003644 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004881 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003533 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004696 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003731 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004315 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003414 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006678 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005349 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006217 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006002 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005010 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003644 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003856 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003941 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008749 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006167 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003925 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003871 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004211 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003829 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003442 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004569 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004295 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005076 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005422 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003977 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008575 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003598 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007344 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004836 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004028 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003729 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004771 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008812 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004895 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003712 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003903 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004540 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009033 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004094 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005846 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004127 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003856 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003941 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008575 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003871 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003598 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004569 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004295 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008749 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006167 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005076 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005422 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003925 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003977 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004211 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003829 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003442 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009033 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.004094 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004028 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003729 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004771 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008812 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004895 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003712 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003903 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004540 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005846 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007344 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004836 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004127 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004065 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004793 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003625 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004077 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004007 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005054 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004449 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005252 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003630 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003370 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003768 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006303 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005698 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004532 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003659 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005329 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003462 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004105 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005357 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005708 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004073 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006420 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003391 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004336 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003378 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003935 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010428 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006204 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004065 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004793 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003625 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004077 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006002 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005329 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003462 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010428 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006204 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003630 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003768 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006303 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005698 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004532 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003659 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004007 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004105 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005357 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005708 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004073 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006420 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003391 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004336 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003378 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003935 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006678 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005054 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004449 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005252 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003364 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7972 % Double Excitation Contribution (+/-): 0.1616 % / 1.0412 % ||T1||/||T2|| : 9.0630 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 | | 0.668137 | | 6 3 | 2 1 | 34 | | 0.213201 | | 7 2 | 1 1 | 17 | | -0.668137 | | 7 2 | 2 1 | 18 | | -0.213201 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.034414 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.034414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198794 Printed all double excitations greater than 0.021935 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.456220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.456263 12.415554 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.867737392525541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2926 % Double Excitation Contribution (+/-): 0.1296 % / 0.5777 % ||T1||/||T2|| : 11.8477 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 | | 0.662127 | | 6 3 | 2 1 | 34 | | 0.231590 | | 7 2 | 1 1 | 17 | | 0.662127 | | 7 2 | 2 1 | 18 | | 0.231590 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 7 11 2 1 | 35 27 | (+) 3025 | -0.003414 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004881 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003533 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004696 | | 5 3 1 2 | 6 12 1 1 | 6 28 | (-) 3111 | -0.003731 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004315 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.005349 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006217 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.005010 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003644 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004881 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003533 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004696 | | 5 2 1 3 | 22 4 2 1 | 50 35 | (-) 3960 | -0.003731 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004315 | | 1 2 5 3 | 6 3 1 1 | 94 34 | (+) 3889 | -0.003414 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.006678 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.005349 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006217 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.006002 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.005010 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003644 | | 6 3 1 1 | 5 1 1 1 | 5 1 | (-) 6215 | 0.003856 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003941 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008749 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | -0.006167 | | 6 3 1 1 | 13 2 2 1 | 29 2 | (-) 6322 | -0.003925 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003871 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004211 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003829 | | 6 3 1 1 | 5 3 1 2 | 5 18 | (-) 7626 | 0.003442 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | -0.004569 | | 5 3 2 1 | 13 1 1 1 | 45 1 | (-) 6255 | -0.004295 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.005076 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.005422 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003977 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.008575 | | 2 3 5 1 | 12 2 1 2 | 80 17 | (-) 7618 | -0.003598 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | 0.007344 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.004836 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.004028 | | 5 4 2 2 | 20 6 1 1 | 52 36 | (-) 9167 | -0.003729 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (+) 9030 | -0.004771 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | 0.008812 | | 2 4 5 2 | 14 4 1 1 | 82 34 | (-) 9031 | 0.004895 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.003712 | | 2 4 5 2 | 9 6 1 1 | 77 36 | (-) 9192 | -0.003903 | | 2 4 5 2 | 7 7 1 1 | 75 37 | (-) 9273 | -0.004540 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.009033 | | 6 1 1 3 | 14 22 2 1 | 30 60 | (-) 11137 | 0.004094 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.005846 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.004127 | | 7 2 1 1 | 5 1 1 1 | 5 1 | (-) 12938 | 0.003856 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003941 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.008575 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003871 | | 7 2 1 1 | 8 3 2 2 | 24 18 | (-) 14368 | -0.003598 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | 0.004569 | | 8 2 2 1 | 5 1 1 1 | 37 1 | (-) 12970 | 0.004295 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008749 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | -0.006167 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.005076 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.005422 | | 5 2 3 1 | 16 2 1 1 | 56 2 | (-) 13072 | -0.003925 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003977 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004211 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003829 | | 3 2 5 1 | 12 2 1 2 | 80 17 | (-) 14341 | 0.003442 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.009033 | | 7 1 1 2 | 3 3 1 1 | 3 33 | (-) 15592 | 0.004094 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.004028 | | 7 1 1 2 | 12 14 2 1 | 28 44 | (-) 16530 | 0.003729 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (+) 16401 | -0.004771 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | 0.008812 | | 5 1 3 2 | 26 12 1 1 | 66 42 | (-) 16402 | 0.004895 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.003712 | | 5 1 3 2 | 21 14 1 1 | 61 44 | (-) 16563 | -0.003903 | | 5 1 3 2 | 19 15 1 1 | 59 45 | (-) 16644 | -0.004540 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.005846 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | 0.007344 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.004836 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.004127 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | 0.004065 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | 0.004793 | | 8 1 1 1 | 4 6 1 2 | 4 33 | (+) 21452 | 0.003625 | | 8 1 1 1 | 7 6 1 2 | 7 33 | (-) 21455 | 0.004077 | | 8 1 1 1 | 3 7 1 2 | 3 34 | (-) 21507 | 0.004007 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.005054 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004449 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005252 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003630 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | -0.003370 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (+) 21477 | 0.003768 | | 7 1 2 1 | 13 6 1 2 | 29 33 | (-) 21477 | -0.006303 | | 7 1 2 1 | 14 6 1 2 | 30 33 | (-) 21478 | 0.005698 | | 7 1 2 1 | 15 6 1 2 | 31 33 | (-) 21479 | 0.004532 | | 7 1 2 1 | 16 6 1 2 | 32 33 | (-) 21480 | -0.003659 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005329 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | 0.003462 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | -0.004105 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | -0.005357 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005708 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (+) 21588 | 0.004073 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.006420 | | 7 1 2 1 | 16 8 1 2 | 32 35 | (-) 21592 | 0.003391 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.004336 | | 6 1 3 1 | 2 7 1 2 | 34 34 | (-) 21538 | 0.003378 | | 6 1 3 1 | 4 7 1 2 | 36 34 | (-) 21540 | -0.003935 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.010428 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006204 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | -0.004065 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | -0.004793 | | 8 2 1 2 | 4 11 1 1 | 4 65 | (+) 23244 | 0.003625 | | 8 2 1 2 | 7 11 1 1 | 7 65 | (-) 23247 | -0.004077 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.006002 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005329 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | 0.003462 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.010428 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006204 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003630 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (+) 23269 | 0.003768 | | 7 2 2 2 | 13 11 1 1 | 29 65 | (-) 23269 | -0.006303 | | 7 2 2 2 | 14 11 1 1 | 30 65 | (-) 23270 | -0.005698 | | 7 2 2 2 | 15 11 1 1 | 31 65 | (-) 23271 | 0.004532 | | 7 2 2 2 | 16 11 1 1 | 32 65 | (-) 23272 | -0.003659 | | 7 2 2 2 | 2 12 1 1 | 18 66 | (-) 23314 | 0.004007 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | -0.004105 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | -0.005357 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005708 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (+) 23380 | 0.004073 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.006420 | | 7 2 2 2 | 16 13 1 1 | 32 67 | (-) 23384 | 0.003391 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.004336 | | 6 2 3 2 | 2 12 1 1 | 34 66 | (-) 23330 | 0.003378 | | 6 2 3 2 | 4 12 1 1 | 36 66 | (-) 23332 | 0.003935 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.006678 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.005054 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004449 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005252 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | -0.003370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199291 Printed all double excitations greater than 0.003364 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9361523253 Total MP2 energy: -109.3046385074 Total CC2 energy: -109.3082487142 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6064266 | 16.50171 | 133095.263 | 95.09 | | ^1Ag | 2 | 0.6842074 | 18.61823 | 150166.168 | 96.15 | | ^1Ag | 3 | 0.7135918 | 19.41782 | 156615.299 | 93.55 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5611507 | 15.26969 | 123158.331 | 98.70 | | ^3Ag | 2 | 0.6566336 | 17.86791 | 144114.414 | 98.70 | | ^3Ag | 3 | 0.7055908 | 19.20010 | 154859.278 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5558306 | 15.12492 | 121990.725 | 94.66 | | ^1B3u | 2 | 0.6352924 | 17.28718 | 139430.555 | 95.37 | | ^1B3u | 3 | 0.6895523 | 18.76367 | 151339.242 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4606613 | 12.53523 | 101103.471 | 98.84 | | ^3B3u | 2 | 0.6232519 | 16.95955 | 136787.986 | 98.55 | | ^3B3u | 3 | 0.6801339 | 18.50739 | 149272.145 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5558306 | 15.12492 | 121990.725 | 94.66 | | ^1B2u | 2 | 0.6352924 | 17.28718 | 139430.555 | 95.37 | | ^1B2u | 3 | 0.6895523 | 18.76367 | 151339.242 | 96.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4606613 | 12.53523 | 101103.471 | 98.84 | | ^3B2u | 2 | 0.6232519 | 16.95955 | 136787.986 | 98.55 | | ^3B2u | 3 | 0.6801339 | 18.50739 | 149272.145 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7349885 | 20.00006 | 161311.333 | 96.99 | | ^1B1g | 2 | 0.7396738 | 20.12755 | 162339.626 | 97.12 | | ^1B1g | 3 | 0.9817598 | 26.71504 | 215471.358 | 95.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7271779 | 19.78752 | 159597.110 | 99.11 | | ^3B1g | 2 | 0.7404477 | 20.14861 | 162509.486 | 99.03 | | ^3B1g | 3 | 0.9718603 | 26.44566 | 213298.677 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5176614 | 14.08628 | 113613.539 | 97.79 | | ^1B1u | 2 | 0.6020643 | 16.38300 | 132137.834 | 95.70 | | ^1B1u | 3 | 0.6403940 | 17.42601 | 140550.237 | 94.86 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4266374 | 11.60939 | 93636.085 | 99.51 | | ^3B1u | 2 | 0.4661728 | 12.68521 | 102313.104 | 99.48 | | ^3B1u | 3 | 0.5852330 | 15.92500 | 128443.787 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4349957 | 11.83683 | 95470.514 | 95.77 | | ^1B2g | 2 | 0.7135004 | 19.41533 | 156595.232 | 94.93 | | ^1B2g | 3 | 0.7268549 | 19.77873 | 159526.199 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3840154 | 10.44959 | 84281.643 | 98.97 | | ^3B2g | 2 | 0.7022516 | 19.10924 | 154126.400 | 98.60 | | ^3B2g | 3 | 0.7249861 | 19.72788 | 159116.057 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4349957 | 11.83683 | 95470.514 | 95.77 | | ^1B3g | 2 | 0.7135004 | 19.41533 | 156595.232 | 94.93 | | ^1B3g | 3 | 0.7268549 | 19.77873 | 159526.199 | 96.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3840154 | 10.44959 | 84281.643 | 98.97 | | ^3B3g | 2 | 0.7022516 | 19.10924 | 154126.400 | 98.60 | | ^3B3g | 3 | 0.7249861 | 19.72788 | 159116.057 | 98.63 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5017209 | 13.65252 | 110114.999 | 98.11 | | ^1Au | 2 | 0.5176613 | 14.08628 | 113613.528 | 97.79 | | ^1Au | 3 | 0.9181208 | 24.98334 | 201504.215 | 96.42 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4661726 | 12.68520 | 102313.052 | 99.48 | | ^3Au | 2 | 0.5014114 | 13.64410 | 110047.071 | 99.31 | | ^3Au | 3 | 0.9066118 | 24.67016 | 198978.296 | 98.83 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7018220711 2 ^1Ag -108.6240413011 3 ^1Ag -108.5946568989 1 ^3Ag -108.7470980616 2 ^3Ag -108.6516151211 3 ^3Ag -108.6026579186 1 ^1B3u -108.7524180669 2 ^1B3u -108.6729563570 3 ^1B3u -108.6186963836 1 ^3B3u -108.8475873986 2 ^3B3u -108.6849967846 3 ^3B3u -108.6281147700 1 ^1B2u -108.7524180669 2 ^1B2u -108.6729563570 3 ^1B2u -108.6186963836 1 ^3B2u -108.8475873986 2 ^3B2u -108.6849967846 3 ^3B2u -108.6281147700 1 ^1B1g -108.5732601921 2 ^1B1g -108.5685749460 3 ^1B1g -108.3264889617 1 ^3B1g -108.5810707672 2 ^3B1g -108.5678010090 3 ^3B1g -108.3363884234 1 ^1B1u -108.7905873377 2 ^1B1u -108.7061844352 3 ^1B1u -108.6678547087 1 ^3B1u -108.8816113148 2 ^3B1u -108.8420759074 3 ^3B1u -108.7230157527 1 ^1B2g -108.8732530423 2 ^1B2g -108.5947483332 3 ^1B2g -108.5813938615 1 ^3B2g -108.9242332901 2 ^3B2g -108.6059971558 3 ^3B2g -108.5832626073 1 ^1B3g -108.8732530423 2 ^1B3g -108.5947483332 3 ^1B3g -108.5813938615 1 ^3B3g -108.9242332901 2 ^3B3g -108.6059971558 3 ^3B3g -108.5832626073 1 ^1Au -108.8065278575 2 ^1Au -108.7905873856 3 ^1Au -108.3901279487 1 ^3Au -108.8420761444 2 ^3Au -108.8068373603 3 ^3Au -108.4016368819 Total SCF energy: -108.9361523253 Total RSTAR energy: -109.3082487142 Total CCSD energy: -109.3078766671 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6108278 | 16.62147 | 134061.203 | 94.42 | | ^1Ag | 2 | 0.6812419 | 18.53754 | 149515.321 | 94.66 | | ^1Ag | 3 | 0.7263365 | 19.76462 | 159412.430 | 92.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5623973 | 15.30361 | 123431.946 | 98.65 | | ^3Ag | 2 | 0.6566101 | 17.86727 | 144109.254 | 98.50 | | ^3Ag | 3 | 0.7065984 | 19.22752 | 155080.417 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5478187 | 14.90690 | 120232.303 | 91.29 | | ^1B3u | 2 | 0.6380939 | 17.36342 | 140045.417 | 94.63 | | ^1B3u | 3 | 0.6831712 | 18.59003 | 149938.750 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4567053 | 12.42758 | 100235.218 | 98.52 | | ^3B3u | 2 | 0.6247950 | 17.00154 | 137126.645 | 98.48 | | ^3B3u | 3 | 0.6727523 | 18.30652 | 147652.069 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5478187 | 14.90690 | 120232.303 | 91.29 | | ^1B2u | 2 | 0.6380939 | 17.36342 | 140045.417 | 94.63 | | ^1B2u | 3 | 0.6831712 | 18.59003 | 149938.750 | 96.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4567053 | 12.42758 | 100235.218 | 98.52 | | ^3B2u | 2 | 0.6247950 | 17.00154 | 137126.645 | 98.48 | | ^3B2u | 3 | 0.6727523 | 18.30652 | 147652.069 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7265495 | 19.77042 | 159459.191 | 95.97 | | ^1B1g | 2 | 0.7311922 | 19.89675 | 160478.144 | 96.14 | | ^1B1g | 3 | 0.9397084 | 25.57077 | 206242.157 | 32.62 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7190067 | 19.56517 | 157803.724 | 98.88 | | ^3B1g | 2 | 0.7317914 | 19.91306 | 160609.649 | 98.77 | | ^3B1g | 3 | 0.9690672 | 26.36966 | 212685.661 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5073593 | 13.80595 | 111352.502 | 96.57 | | ^1B1u | 2 | 0.6034025 | 16.41942 | 132431.539 | 95.05 | | ^1B1u | 3 | 0.6444133 | 17.53538 | 141432.381 | 93.78 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4153490 | 11.30222 | 91158.568 | 99.41 | | ^3B1u | 2 | 0.4576293 | 12.45273 | 100438.019 | 99.37 | | ^3B1u | 3 | 0.5864096 | 15.95702 | 128702.020 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4334065 | 11.79359 | 95121.723 | 94.49 | | ^1B2g | 2 | 0.7144993 | 19.44251 | 156814.465 | 93.56 | | ^1B2g | 3 | 0.7221855 | 19.65167 | 158501.392 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3818635 | 10.39103 | 83809.351 | 98.81 | | ^3B2g | 2 | 0.7006845 | 19.06660 | 153782.480 | 98.42 | | ^3B2g | 3 | 0.7201955 | 19.59752 | 158064.634 | 98.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4334065 | 11.79359 | 95121.723 | 94.49 | | ^1B3g | 2 | 0.7144993 | 19.44251 | 156814.465 | 93.56 | | ^1B3g | 3 | 0.7221855 | 19.65167 | 158501.392 | 95.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3818635 | 10.39103 | 83809.351 | 98.81 | | ^3B3g | 2 | 0.7006845 | 19.06660 | 153782.480 | 98.42 | | ^3B3g | 3 | 0.7201955 | 19.59752 | 158064.634 | 98.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4946642 | 13.46050 | 108566.233 | 97.54 | | ^1Au | 2 | 0.5073594 | 13.80595 | 111352.510 | 96.57 | | ^1Au | 3 | 0.9103373 | 24.77154 | 199795.944 | 94.79 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4576292 | 12.45272 | 100437.997 | 99.37 | | ^3Au | 2 | 0.4898706 | 13.33006 | 107514.166 | 99.00 | | ^3Au | 3 | 0.8983719 | 24.44594 | 197169.836 | 98.40 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6970488771 2 ^1Ag -108.6266347340 3 ^1Ag -108.5815401880 1 ^3Ag -108.7454793332 2 ^3Ag -108.6512665865 3 ^3Ag -108.6012782909 1 ^1B3u -108.7600579823 2 ^1B3u -108.6697827891 3 ^1B3u -108.6247054477 1 ^3B3u -108.8511714051 2 ^3B3u -108.6830816955 3 ^3B3u -108.6351243354 1 ^1B2u -108.7600579823 2 ^1B2u -108.6697827891 3 ^1B2u -108.6247054477 1 ^3B2u -108.8511714051 2 ^3B2u -108.6830816955 3 ^3B2u -108.6351243354 1 ^1B1g -108.5813271255 2 ^1B1g -108.5766844350 3 ^1B1g -108.3681682500 1 ^3B1g -108.5888699905 2 ^3B1g -108.5760852559 3 ^3B1g -108.3388094821 1 ^1B1u -108.8005173330 2 ^1B1u -108.7044741726 3 ^1B1u -108.6634633184 1 ^3B1u -108.8925276663 2 ^3B1u -108.8502473777 3 ^3B1u -108.7214671092 1 ^1B2g -108.8744702030 2 ^1B2g -108.5933773839 3 ^1B2g -108.5856911786 1 ^3B2g -108.9260131620 2 ^3B2g -108.6071921238 3 ^3B2g -108.5876811955 1 ^1B3g -108.8744702030 2 ^1B3g -108.5933773839 3 ^1B3g -108.5856911786 1 ^3B3g -108.9260131620 2 ^3B3g -108.6071921238 3 ^3B3g -108.5876811955 1 ^1Au -108.8132125097 2 ^1Au -108.8005172936 3 ^1Au -108.3975393540 1 ^3Au -108.8502474776 2 ^3Au -108.8180060759 3 ^3Au -108.4095047860 Total SCF energy: -108.9361523253 Total RSTAR energy: -109.3078766671 Total CC3 energy: -109.3240006211 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6067513 | 16.51054 | 133166.510 | 92.73 | | ^1Ag | 2 | 0.6777452 | 18.44239 | 148747.884 | 93.29 | | ^1Ag | 3 | 0.7228165 | 19.66884 | 158639.882 | 90.03 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5591454 | 15.21512 | 122718.229 | 98.29 | | ^3Ag | 2 | 0.6542286 | 17.80247 | 143586.575 | 98.06 | | ^3Ag | 3 | 0.7006288 | 19.06508 | 153770.243 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5440118 | 14.80331 | 119396.793 | 87.98 | | ^1B3u | 2 | 0.6349276 | 17.27726 | 139350.491 | 93.08 | | ^1B3u | 3 | 0.6750818 | 18.36991 | 148163.326 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4560095 | 12.40865 | 100082.521 | 98.09 | | ^3B3u | 2 | 0.6221747 | 16.93023 | 136551.561 | 98.05 | | ^3B3u | 3 | 0.6658593 | 18.11895 | 146139.217 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5440118 | 14.80331 | 119396.793 | 87.98 | | ^1B2u | 2 | 0.6349276 | 17.27726 | 139350.491 | 93.08 | | ^1B2u | 3 | 0.6750818 | 18.36991 | 148163.326 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4560095 | 12.40865 | 100082.521 | 98.09 | | ^3B2u | 2 | 0.6221747 | 16.93023 | 136551.561 | 98.05 | | ^3B2u | 3 | 0.6658593 | 18.11895 | 146139.217 | 98.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.7193586 | 19.57474 | 157880.961 | 94.95 | | ^1B1g | 2 | 0.7238003 | 19.69561 | 158855.796 | 95.07 | | ^1B1g | 3 | 0.8429545 | 22.93796 | 185007.124 | 3.76 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.7122649 | 19.38171 | 156324.067 | 98.56 | | ^3B1g | 2 | 0.7246275 | 19.71812 | 159037.345 | 98.42 | | ^3B1g | 3 | 0.8217381 | 22.36063 | 180350.656 | 0.02 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5029534 | 13.68606 | 110385.507 | 95.98 | | ^1B1u | 2 | 0.5986941 | 16.29129 | 131398.162 | 93.94 | | ^1B1u | 3 | 0.6380432 | 17.36204 | 140034.299 | 92.02 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4153063 | 11.30106 | 91149.200 | 99.33 | | ^3B1u | 2 | 0.4562755 | 12.41589 | 100140.903 | 99.29 | | ^3B1u | 3 | 0.5829452 | 15.86274 | 127941.674 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4315372 | 11.74272 | 94711.463 | 93.13 | | ^1B2g | 2 | 0.7127289 | 19.39434 | 156425.919 | 91.29 | | ^1B2g | 3 | 0.7137608 | 19.42242 | 156652.389 | 94.48 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3802609 | 10.34743 | 83457.618 | 98.55 | | ^3B2g | 2 | 0.6973531 | 18.97594 | 153051.304 | 98.04 | | ^3B2g | 3 | 0.7142167 | 19.43482 | 156752.436 | 97.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4315372 | 11.74272 | 94711.463 | 93.13 | | ^1B3g | 2 | 0.7127289 | 19.39434 | 156425.919 | 91.29 | | ^1B3g | 3 | 0.7137608 | 19.42242 | 156652.389 | 94.48 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3802609 | 10.34743 | 83457.618 | 98.55 | | ^3B3g | 2 | 0.6973531 | 18.97594 | 153051.304 | 98.04 | | ^3B3g | 3 | 0.7142167 | 19.43482 | 156752.436 | 97.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4914880 | 13.37407 | 107869.136 | 97.30 | | ^1Au | 2 | 0.5029540 | 13.68607 | 110385.638 | 95.98 | | ^1Au | 3 | 0.9013893 | 24.52805 | 197832.086 | 92.66 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4562632 | 12.41555 | 100138.203 | 99.29 | | ^3Au | 2 | 0.4853905 | 13.20815 | 106530.901 | 98.80 | | ^3Au | 3 | 0.8706867 | 23.69259 | 191093.631 | 9.98 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7172493506 2 ^1Ag -108.6462553892 3 ^1Ag -108.6011841271 1 ^3Ag -108.7648552213 2 ^3Ag -108.6697720410 3 ^3Ag -108.6233718359 1 ^1B3u -108.7799887992 2 ^1B3u -108.6890730584 3 ^1B3u -108.6489188292 1 ^3B3u -108.8679910982 2 ^3B3u -108.7018259232 3 ^3B3u -108.6581413487 1 ^1B2u -108.7799887992 2 ^1B2u -108.6890730584 3 ^1B2u -108.6489188292 1 ^3B2u -108.8679910982 2 ^3B2u -108.7018259232 3 ^3B2u -108.6581413487 1 ^1B1g -108.6046420269 2 ^1B1g -108.6002003507 3 ^1B1g -108.4810461321 1 ^3B1g -108.6117357554 2 ^3B1g -108.5993731546 3 ^3B1g -108.5022625637 1 ^1B1u -108.8210472414 2 ^1B1u -108.7253065357 3 ^1B1u -108.6859574016 1 ^3B1u -108.9086943060 2 ^3B1u -108.8677250886 3 ^3B1u -108.7410554574 1 ^1B2g -108.8924634414 2 ^1B2g -108.6112716853 3 ^1B2g -108.6102398129 1 ^3B2g -108.9437397312 2 ^3B2g -108.6266475648 3 ^3B2g -108.6097839631 1 ^1B3g -108.8924634414 2 ^1B3g -108.6112716853 3 ^1B3g -108.6102398129 1 ^3B3g -108.9437397312 2 ^3B3g -108.6266475648 3 ^3B3g -108.6097839631 1 ^1Au -108.8325126685 2 ^1Au -108.8210466433 3 ^1Au -108.4226113059 1 ^3Au -108.8677373925 2 ^3Au -108.8386101176 3 ^3Au -108.4533139650 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 37543.511 9479.437 Date and time (Linux) : Fri Jan 24 21:15:12 2020 Host name : nazare051.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 hours 25 minutes 47 seconds Total wall time used in DALTON: 2 hours 38 minutes 0 seconds Date and time (Linux) : Fri Jan 24 21:15:12 2020 Host name : nazare051.cluster