************************************************************************ *************** 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) : Wed Jan 22 20:01:32 2020 Host name : nazare013.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.000 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 1.00000000 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.0000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.0000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.058354 0.000000 Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.058354 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.640189 0.000000 1.000000 0.000000 IC 10.640189 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 47497.18 MHz ( 1.584335 cm-1) @ Nuclear repulsion energy : 40.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F 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 2.42 seconds Total CPU time used in HERMIT: 2.61 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 -26.398767 -2.018553 -0.749297 Huckel EHT eigenvalues for symmetry : 2 -0.863517 Huckel EHT eigenvalues for symmetry : 3 -0.863517 Huckel EHT eigenvalues for symmetry : 5 -26.399299 -1.359688 -0.444796 Huckel EHT eigenvalues for symmetry : 6 -0.596483 Huckel EHT eigenvalues for symmetry : 7 -0.596483 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:01:33 2020 Host name : nazare013.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 18 @ 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 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -198.279576827 3.68D+00 -1.98D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992975 @ MULPOP F _1 0.00; F _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.616263362 8.33D-01 -3.37D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.988445 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.637911625 1.96D-01 -2.16D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.994554 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.639767288 5.58D-02 -1.86D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992478 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.639909809 7.14D-03 -1.43D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992976 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.639912348 8.39D-04 -2.54D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992924 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 7 -198.639912391 9.65D-05 -4.31D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992927 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 8 -198.639912392 1.01D-05 -6.26D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.992927 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -198.639912392 9.89D-07 -6.14D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.639912392127 9.89D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.38751337 -2.08250576 -0.90256983 0.46218321 0.61916261 1.35816070 1.88947380 2.03738338 2.68910995 4.12234176 4.87796772 5.05907172 5.17114029 5.25303059 6.98705999 10.88579253 11.03917275 11.79873572 11.80163751 14.64812046 14.85499918 15.21160007 15.56278126 2 B3u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802 4.28035880 5.11963625 5.77825128 11.30076960 11.61228943 14.39148958 14.83637714 15.07739673 16.30501228 31.42141182 33.86264662 3 B2u -0.94582749 0.53825077 1.60271217 2.07504549 4.21188802 4.28035880 5.11963625 5.77825128 11.30076960 11.61228943 14.39148958 14.83637714 15.07739673 16.30501228 31.42141182 33.86264662 4 B1g 1.35816070 4.12234176 5.17114029 11.03917275 11.79873572 14.85499918 15.21160007 31.14157924 5 B1u -26.38670211 -1.36893234 0.38189004 0.72859069 0.98542369 1.85378547 1.94050676 2.48240241 4.08347739 4.63970882 5.34569015 5.44110596 5.65872185 6.92354689 8.51600383 11.51152618 11.98930005 12.68045514 13.92997941 15.09563263 15.11834538 15.50518163 6 B2g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909 5.17815878 5.61396771 7.15268116 12.54512127 13.91712479 14.37693016 15.28871375 15.86295772 17.66898631 31.66318832 34.47450557 7 B3g -0.55481448 0.68099458 2.17182796 2.58914443 4.75472909 5.17815878 5.61396771 7.15268116 12.54512127 13.91712479 14.37693016 15.28871375 15.86295772 17.66898631 31.66318832 34.47450557 8 Au 1.85378547 5.34569015 5.65872185 11.98930005 13.92997941 15.09563263 15.70452669 31.46968638 E(LUMO) : 0.38189004 au (symmetry 5) - E(HOMO) : -0.55481448 au (symmetry 6) ------------------------------------------ gap : 0.93670453 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.587 0.306 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.639912392127 @ Nuclear repulsion: 40.500000000000 @ Electronic energy: -239.139912392127 @ Final gradient norm: 0.000000989147 Date and time (Linux) : Wed Jan 22 20:01:33 2020 Host name : nazare013.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7084 -0.0089 0.0034 0.0872 -0.0146 0.0000 0.1791 2 F :s 0.0059 0.6165 0.2441 0.0663 -0.0288 0.0000 1.0129 3 F :s -0.0001 0.0070 -0.0254 -0.8690 0.2046 0.0000 -1.8642 4 F :s -0.0018 -0.0298 0.0304 0.0686 -0.0125 -0.0000 1.8628 5 F :s -0.0021 -0.0819 0.1834 3.0487 -0.3575 -0.0000 3.0535 6 F :pz -0.0085 -0.2228 0.6560 -0.1429 -0.1618 -0.0000 -0.1312 7 F :pz 0.0043 -0.0128 -0.0031 0.1242 0.4921 0.0000 -0.6316 8 F :pz 0.0047 0.0469 -0.0138 -0.6037 -2.3504 0.0000 2.8644 9 F :pz 0.0019 0.0439 -0.0577 0.2429 1.5132 0.0000 -0.8783 10 F :dxx -0.0006 0.0004 0.0012 -0.0314 0.0045 -0.0046 -0.0635 11 F :dyy -0.0006 0.0004 0.0012 -0.0314 0.0045 0.0046 -0.0635 12 F :dzz -0.0001 0.0032 -0.0033 -0.0325 0.0077 0.0000 -0.0528 13 F :dxx 0.0009 -0.0035 0.0015 -0.0585 0.0070 -0.0258 -0.1410 14 F :dyy 0.0009 -0.0035 0.0015 -0.0585 0.0070 0.0258 -0.1410 15 F :dzz -0.0010 0.0097 -0.0137 -0.0669 0.0457 -0.0000 -0.1471 16 F :dxx -0.0000 0.0006 -0.0102 -0.5748 0.1542 -0.3224 -1.2029 17 F :dyy -0.0000 0.0006 -0.0102 -0.5748 0.1542 0.3224 -1.2029 18 F :dzz 0.0002 0.0114 -0.0287 -0.5781 0.1175 0.0000 -0.7730 19 F :fxxz -0.0001 0.0004 -0.0005 0.0035 0.0125 0.0008 -0.0123 20 F :fyyz -0.0001 0.0004 -0.0005 0.0035 0.0125 -0.0008 -0.0123 21 F :fzzz -0.0001 -0.0011 0.0014 0.0033 0.0100 -0.0000 -0.0114 22 F :fxxz -0.0001 -0.0016 -0.0030 0.0579 0.2503 0.0031 -0.3061 23 F :fyyz -0.0001 -0.0016 -0.0030 0.0579 0.2503 -0.0031 -0.3061 24 F :fzzz -0.0002 -0.0064 0.0026 0.0634 0.2461 -0.0000 -0.3138 25 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 0.0065 -0.0193 26 F :g500 -0.0003 0.0006 -0.0002 -0.0207 0.0033 0.0000 -0.0385 27 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 0.0066 -0.0504 28 F :g500 -0.0001 0.0003 -0.0001 -0.0104 0.0016 -0.0065 -0.0193 29 F :g500 -0.0001 0.0002 -0.0001 -0.0213 0.0063 -0.0066 -0.0504 30 F :g500 0.0001 0.0007 -0.0006 -0.0105 0.0020 0.0000 -0.0217 Orbital 8 9 10 11 12 13 1 F :s 0.1442 -0.0414 0.0000 -0.2003 -0.3548 -0.0000 2 F :s 0.8715 -0.2478 0.0000 -0.6367 -0.6584 -0.0000 3 F :s -1.3334 0.5934 0.0000 2.6528 5.0258 0.0000 4 F :s 1.7918 -2.2648 -0.0000 -3.9519 -8.7003 -0.0000 5 F :s 1.8040 0.2883 -0.0000 -1.7493 -2.3098 -0.0000 6 F :pz 0.4553 0.2786 -0.0000 0.3530 -0.1198 -0.0000 7 F :pz 1.0533 1.7196 0.0000 0.2929 0.0594 -0.0000 8 F :pz -4.9150 -5.9773 0.0000 -2.7302 0.6436 0.0000 9 F :pz 0.8873 0.0989 0.0000 0.4974 -0.1728 -0.0000 10 F :dxx -0.0440 0.0185 0.0114 0.0455 0.1704 0.0722 11 F :dyy -0.0440 0.0185 -0.0114 0.0455 0.1704 -0.0722 12 F :dzz -0.0500 0.0026 -0.0000 0.1490 0.1155 0.0000 13 F :dxx -0.0892 0.0097 -0.0013 0.1690 0.3757 0.0175 14 F :dyy -0.0892 0.0097 0.0013 0.1690 0.3757 -0.0175 15 F :dzz -0.0888 0.1313 -0.0000 0.3325 0.3967 -0.0000 16 F :dxx -0.5653 -0.1429 -0.1036 0.9772 1.1417 -0.2121 17 F :dyy -0.5653 -0.1429 0.1036 0.9772 1.1417 0.2121 18 F :dzz -0.9731 0.9138 0.0000 0.4287 1.5653 0.0000 19 F :fxxz 0.0249 0.0166 0.0260 0.0298 -0.0184 -0.0082 20 F :fyyz 0.0249 0.0166 -0.0260 0.0298 -0.0184 0.0082 21 F :fzzz 0.0216 0.0222 0.0000 0.0153 -0.0123 -0.0000 22 F :fxxz 0.5115 0.7254 -0.3139 0.3760 -0.0519 0.0639 23 F :fyyz 0.5115 0.7254 0.3139 0.3760 -0.0519 -0.0639 24 F :fzzz 0.5308 0.7050 -0.0000 0.3121 -0.1207 -0.0000 25 F :g500 -0.0179 0.0138 0.0094 0.0084 0.0657 0.0465 26 F :g500 -0.0357 0.0276 0.0000 0.0168 0.1315 0.0000 27 F :g500 -0.0249 -0.0009 0.0091 0.0941 0.0937 0.0561 28 F :g500 -0.0179 0.0138 -0.0094 0.0084 0.0657 -0.0465 29 F :g500 -0.0249 -0.0009 -0.0091 0.0941 0.0937 -0.0561 30 F :g500 -0.0136 -0.0123 0.0000 0.0658 0.0330 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554 2 F :px -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650 3 F :px -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055 4 F :px -0.0497 -1.0411 -0.1189 -0.6600 0.0000 -0.1932 -0.6520 5 F :dxz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320 6 F :dxz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412 7 F :dxz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196 8 F :fxxx -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702 9 F :fxyy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702 10 F :fxzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734 11 F :fxxx -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487 12 F :fxyy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487 13 F :fxzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213 14 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169 15 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169 16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207 Orbital 8 9 10 11 1 F :px 0.0047 -0.0000 -0.8507 5.2262 2 F :px 0.1785 0.0000 0.3443 -2.4939 3 F :px -0.4648 0.0000 1.3912 -5.6318 4 F :px -0.0116 0.0000 0.1275 -1.0748 5 F :dxz -0.1281 0.0000 0.0163 -0.0043 6 F :dxz 0.0299 -0.0000 0.1801 -0.0516 7 F :dxz 0.4571 -0.0000 -0.1082 -0.0192 8 F :fxxx -0.0048 -0.0009 -0.0630 0.0202 9 F :fxyy -0.0048 0.0027 -0.0630 0.0202 10 F :fxzz 0.0369 0.0000 0.1285 0.1243 11 F :fxxx 0.1892 -0.0113 -0.1402 0.5584 12 F :fxyy 0.1892 0.0340 -0.1402 0.5584 13 F :fxzz -0.2892 -0.0000 -0.2053 0.5003 14 F :g500 -0.0778 -0.1395 0.1371 0.0260 15 F :g500 -0.0778 0.4186 0.1371 0.0260 16 F :g500 -0.1044 0.0000 -0.1846 -0.0085 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6709 0.2907 0.1742 -0.7072 -0.0000 0.3042 0.5554 2 F :py -0.0024 -0.4900 -0.0706 -1.6175 0.0000 -0.1777 -1.2650 3 F :py -0.0018 2.3289 0.3883 6.9205 0.0000 1.0749 6.8055 4 F :py -0.0497 -1.0411 -0.1189 -0.6600 -0.0000 -0.1932 -0.6520 5 F :dyz -0.0042 -0.0026 0.0113 0.0032 0.0000 0.0825 -0.0320 6 F :dyz -0.0091 -0.0071 0.0657 0.0049 -0.0000 0.0344 -0.0412 7 F :dyz -0.0171 -0.0153 0.6529 0.0984 0.0000 -0.3592 0.1196 8 F :fxxy -0.0002 -0.0127 -0.0002 -0.0323 -0.0410 -0.0189 -0.0702 9 F :fyyy -0.0002 -0.0127 -0.0002 -0.0323 0.0137 -0.0189 -0.0702 10 F :fyzz 0.0018 -0.0102 -0.0036 -0.0313 -0.0000 -0.0037 -0.0734 11 F :fxxy -0.0012 -0.2444 -0.0340 -0.7574 0.4301 -0.1209 -1.0487 12 F :fyyy -0.0012 -0.2444 -0.0340 -0.7574 -0.1434 -0.1209 -1.0487 13 F :fyzz 0.0047 -0.2422 -0.0185 -0.7632 -0.0000 -0.4331 -0.9213 14 F :g500 -0.0004 0.0007 -0.0139 0.0008 -0.0086 0.0603 -0.0169 15 F :g500 -0.0004 0.0007 -0.0139 0.0008 0.0029 0.0603 -0.0169 16 F :g500 -0.0014 -0.0010 -0.0108 -0.0007 0.0000 0.0511 -0.0207 Orbital 8 9 10 11 1 F :py 0.0047 -0.0000 -0.8507 5.2262 2 F :py 0.1785 0.0000 0.3443 -2.4939 3 F :py -0.4648 0.0000 1.3912 -5.6318 4 F :py -0.0116 0.0000 0.1275 -1.0748 5 F :dyz -0.1281 0.0000 0.0163 -0.0043 6 F :dyz 0.0299 -0.0000 0.1801 -0.0516 7 F :dyz 0.4571 -0.0000 -0.1082 -0.0192 8 F :fxxy -0.0048 0.0027 -0.0630 0.0202 9 F :fyyy -0.0048 -0.0009 -0.0630 0.0202 10 F :fyzz 0.0369 0.0000 0.1285 0.1243 11 F :fxxy 0.1892 0.0340 -0.1402 0.5584 12 F :fyyy 0.1892 -0.0113 -0.1402 0.5584 13 F :fyzz -0.2892 -0.0000 -0.2053 0.5003 14 F :g500 -0.0778 0.4186 0.1371 0.0260 15 F :g500 -0.0778 -0.1395 0.1371 0.0260 16 F :g500 -0.1044 0.0000 -0.1846 -0.0085 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0091 -0.0227 0.1445 -0.0086 0.0000 -0.1790 -0.0408 2 F :dxy 0.0516 0.0026 0.0350 -0.1864 -0.0000 3.9346 0.8039 3 F :dxy 0.6448 0.2071 -0.4242 0.0205 -0.0000 0.1031 -0.0113 4 F :fxyz -0.0015 -0.0520 -0.0164 -0.0714 0.0000 -0.1592 0.7986 5 F :fxyz -0.0062 0.6279 0.1279 0.1097 -0.0000 0.0581 -0.3132 6 F :g500 -0.0130 -0.0188 0.0930 -0.0553 -0.2032 -0.5026 -0.1094 7 F :g500 -0.0130 -0.0188 0.0930 -0.0553 0.2032 -0.5026 -0.1094 8 F :g500 -0.0131 -0.0183 0.1122 0.4400 0.0000 -0.4700 -0.0634 Orbital 8 1 F :dxy -3.7814 2 F :dxy 15.3105 3 F :dxy -0.4244 5 F :fxyz 0.0111 6 F :g500 -1.6342 7 F :g500 -1.6342 8 F :g500 -1.6356 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7085 -0.0036 0.0061 0.0355 -0.0986 -0.0000 0.0900 2 F :s 0.0061 0.6824 -0.2734 0.3392 -0.0984 -0.0000 0.4382 3 F :s 0.0003 0.0053 0.1954 -0.0832 1.4868 0.0000 0.0618 4 F :s -0.0020 0.0173 -0.4394 -0.7626 1.2863 0.0000 -3.1425 5 F :s -0.0023 0.0485 -4.0058 -0.2265 -15.2693 -0.0000 -2.7062 6 F :pz -0.0086 0.2048 0.2472 -0.7662 -0.1394 -0.0000 0.7317 7 F :pz 0.0053 -0.0020 0.0027 -0.0158 0.0146 -0.0000 -0.3189 8 F :pz 0.0029 -0.0365 0.5471 0.5318 0.3449 0.0000 4.0867 9 F :pz 0.0020 -0.0298 2.3627 1.0708 4.2602 0.0000 1.7062 10 F :dxx -0.0005 0.0024 0.0006 -0.0041 0.0422 -0.0016 -0.0097 11 F :dyy -0.0005 0.0024 0.0006 -0.0041 0.0422 0.0016 -0.0097 12 F :dzz -0.0002 0.0001 -0.0131 -0.0269 0.0302 0.0000 -0.0802 13 F :dxx 0.0008 0.0005 -0.0010 -0.0150 0.0996 -0.0405 -0.0457 14 F :dyy 0.0008 0.0005 -0.0010 -0.0150 0.0996 0.0405 -0.0457 15 F :dzz -0.0004 -0.0023 0.0788 0.0499 0.1450 0.0000 0.2492 16 F :dxx 0.0002 0.0061 0.1655 -0.0699 1.3294 -0.4513 -0.0280 17 F :dyy 0.0002 0.0061 0.1655 -0.0699 1.3294 0.4513 -0.0280 18 F :dzz 0.0004 -0.0014 -0.2818 -0.6507 0.9779 0.0000 -2.3110 22 F :fxxz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 0.0029 -0.1427 23 F :fyyz -0.0000 0.0015 -0.0036 -0.0070 -0.0177 -0.0029 -0.1427 24 F :fzzz 0.0000 0.0024 0.0667 0.0739 0.0427 -0.0000 0.1554 25 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 0.0095 0.0038 26 F :g500 -0.0002 0.0008 0.0055 0.0002 0.0325 0.0000 0.0077 27 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 0.0074 -0.0239 28 F :g500 -0.0001 0.0004 0.0027 0.0001 0.0162 -0.0095 0.0038 29 F :g500 -0.0001 0.0006 -0.0026 -0.0084 0.0268 -0.0074 -0.0239 30 F :g500 -0.0000 0.0001 -0.0112 -0.0156 0.0065 0.0000 -0.0545 Orbital 8 9 10 11 12 1 F :s 0.2204 0.0882 -0.0019 0.0000 -0.3909 2 F :s 1.2993 0.3662 0.0292 0.0000 -0.8426 3 F :s -3.1604 0.6169 -2.2202 -0.0000 6.9863 4 F :s 2.0484 -10.2618 2.8620 -0.0000 -10.1780 5 F :s 15.0820 -4.0707 5.2450 0.0000 -10.8767 6 F :pz -0.0405 -0.0368 0.5438 0.0000 0.1333 7 F :pz 0.0428 -6.1552 -2.8473 -0.0000 -0.0676 8 F :pz -1.4057 31.5302 9.5460 0.0000 1.7636 9 F :pz -3.3351 1.6347 -1.7675 -0.0000 1.8787 10 F :dxx -0.0842 0.0009 -0.0214 -0.0801 0.1701 11 F :dyy -0.0842 0.0009 -0.0214 0.0801 0.1701 12 F :dzz -0.0543 -0.1311 0.0381 -0.0000 0.1805 13 F :dxx -0.2260 -0.0841 -0.0811 -0.0048 0.5259 14 F :dyy -0.2260 -0.0841 -0.0811 0.0048 0.5259 15 F :dzz -0.2932 0.6874 -0.4857 0.0000 0.5802 16 F :dxx -2.3326 -0.2779 -1.1696 0.2838 2.4868 17 F :dyy -2.3326 -0.2779 -1.1696 -0.2838 2.4868 18 F :dzz -1.2031 -5.6682 -0.6669 -0.0000 1.7159 19 F :fxxz 0.0020 -0.0458 -0.0507 -0.0028 -0.0141 20 F :fyyz 0.0020 -0.0458 -0.0507 0.0028 -0.0141 21 F :fzzz 0.0065 -0.0543 -0.0286 -0.0000 -0.0144 22 F :fxxz 0.0745 -2.3348 -1.0325 0.0590 -0.1645 23 F :fyyz 0.0745 -2.3348 -1.0325 -0.0590 -0.1645 24 F :fzzz -0.0535 -1.8559 -1.6384 -0.0000 -0.0545 25 F :g500 -0.0332 0.0136 -0.0243 -0.0517 0.0662 26 F :g500 -0.0664 0.0271 -0.0485 -0.0000 0.1324 27 F :g500 -0.0549 -0.0261 0.0014 -0.0448 0.1336 28 F :g500 -0.0332 0.0136 -0.0243 0.0517 0.0662 29 F :g500 -0.0549 -0.0261 0.0014 0.0448 0.1336 30 F :g500 -0.0133 -0.1125 0.0491 -0.0000 0.0639 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590 2 F :px -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329 3 F :px 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502 4 F :px 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036 5 F :dxz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050 6 F :dxz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192 7 F :dxz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426 8 F :fxxx 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286 9 F :fxyy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286 10 F :fxzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720 11 F :fxxx 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254 12 F :fxyy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254 13 F :fxzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698 14 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759 15 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759 16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375 Orbital 8 9 10 11 1 F :px 0.0724 0.0000 -1.4437 5.0661 2 F :px 0.5122 -0.0000 0.8280 -2.2365 3 F :px -2.3151 -0.0000 0.9851 -6.0196 4 F :px -0.2143 0.0000 0.0539 -0.9461 5 F :dxz 0.1489 0.0000 -0.0640 -0.0749 6 F :dxz -0.1171 -0.0000 2.4305 0.8675 7 F :dxz 1.5319 -0.0000 0.8196 0.0748 8 F :fxxx -0.0184 0.0120 -0.0271 0.0337 9 F :fxyy -0.0184 -0.0361 -0.0271 0.0337 10 F :fxzz 0.0519 0.0000 -0.0133 0.0246 11 F :fxxx 0.2853 0.0074 -0.0894 0.5884 12 F :fxyy 0.2853 -0.0223 -0.0894 0.5884 13 F :fxzz -0.8888 0.0000 -0.5565 0.5832 14 F :g500 0.0808 -0.1496 -0.4267 -0.1409 15 F :g500 0.0808 0.4489 -0.4267 -0.1409 16 F :g500 0.0785 0.0000 -0.0823 -0.0642 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7682 -0.3170 -0.5958 -0.2090 0.0000 -0.4691 0.4590 2 F :py -0.0020 0.5679 -1.3399 -1.7663 -0.0000 1.1956 -1.5329 3 F :py 0.0060 -2.6363 5.7219 7.2698 0.0000 -6.2928 6.9502 4 F :py 0.0675 1.9580 -1.3514 -0.2363 -0.0000 1.0914 -0.2036 5 F :dyz 0.0006 0.0007 0.0074 0.0059 0.0000 0.0571 0.1050 6 F :dyz 0.0019 0.0092 0.0248 -0.0559 -0.0000 0.1206 0.1192 7 F :dyz 0.0007 -0.0604 0.8621 -1.7618 -0.0000 -0.7641 -1.8426 8 F :fxxy 0.0003 0.0122 -0.0272 -0.0167 -0.0406 0.0684 -0.0286 9 F :fyyy 0.0003 0.0122 -0.0272 -0.0167 0.0135 0.0684 -0.0286 10 F :fyzz 0.0004 0.0113 -0.0202 -0.0335 -0.0000 0.0476 -0.0720 11 F :fxxy 0.0011 0.2683 -0.6166 -0.7367 0.4768 0.9205 -0.9254 12 F :fyyy 0.0011 0.2683 -0.6166 -0.7367 -0.1589 0.9205 -0.9254 13 F :fyzz 0.0014 0.2844 -0.7047 -0.6204 -0.0000 1.1880 -0.2698 14 F :g500 -0.0001 0.0019 -0.0119 0.0248 0.0041 0.0407 0.0759 15 F :g500 -0.0001 0.0019 -0.0119 0.0248 -0.0014 0.0407 0.0759 16 F :g500 0.0002 -0.0012 0.0006 0.0112 0.0000 0.0127 0.0375 Orbital 8 9 10 11 1 F :py 0.0724 0.0000 -1.4437 5.0661 2 F :py 0.5122 -0.0000 0.8280 -2.2365 3 F :py -2.3151 -0.0000 0.9851 -6.0196 4 F :py -0.2143 0.0000 0.0539 -0.9461 5 F :dyz 0.1489 0.0000 -0.0640 -0.0749 6 F :dyz -0.1171 -0.0000 2.4305 0.8675 7 F :dyz 1.5319 -0.0000 0.8196 0.0748 8 F :fxxy -0.0184 -0.0361 -0.0271 0.0337 9 F :fyyy -0.0184 0.0120 -0.0271 0.0337 10 F :fyzz 0.0519 0.0000 -0.0133 0.0246 11 F :fxxy 0.2853 -0.0223 -0.0894 0.5884 12 F :fyyy 0.2853 0.0074 -0.0894 0.5884 13 F :fyzz -0.8888 0.0000 -0.5565 0.5832 14 F :g500 0.0808 0.4489 -0.4267 -0.1409 15 F :g500 0.0808 -0.1496 -0.4267 -0.1409 16 F :g500 0.0785 0.0000 -0.0823 -0.0642 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0033 -0.1602 0.0276 0.0000 0.0385 -0.2084 0.0271 2 F :dxy 0.0811 -0.0096 -0.0005 -0.0000 -1.1566 3.9632 -0.3183 3 F :dxy 0.9027 0.5676 -0.4789 -0.0000 -0.1643 0.1203 0.2066 4 F :fxyz 0.0019 -0.0056 -0.0736 0.0000 0.2113 0.1188 0.8124 5 F :fxyz -0.0058 0.1180 0.9962 -0.0000 0.1766 0.0198 -0.6441 6 F :g500 -0.0190 -0.1033 0.0188 -0.2050 0.2244 -0.4770 0.0038 7 F :g500 -0.0190 -0.1033 0.0188 0.2050 0.2244 -0.4770 0.0038 8 F :g500 -0.0149 -0.0896 0.0278 0.0000 -0.3415 -0.6597 0.2547 Orbital 8 1 F :dxy -3.7972 2 F :dxy 15.3517 3 F :dxy -0.4892 5 F :fxyz -0.0108 6 F :g500 -1.6345 7 F :g500 -1.6345 8 F :g500 -1.6275 Total CPU time used in SIRIUS : 0.64 seconds Total wall time used in SIRIUS : 0.32 seconds Date and time (Linux) : Wed Jan 22 20:01:33 2020 Host name : nazare013.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.2514462164907343 Iter. 1: Coupled cluster CC2 energy : -199.2514141204720488 Iter. 2: Coupled cluster CC2 energy : -199.2545497116581998 Iter. 3: Coupled cluster CC2 energy : -199.2548229141722516 Iter. 4: Coupled cluster CC2 energy : -199.2547523593455878 Iter. 5: Coupled cluster CC2 energy : -199.2547527431617027 Iter. 6: Coupled cluster CC2 energy : -199.2547545106640996 Iter. 7: Coupled cluster CC2 energy : -199.2547545986036255 Iter. 8: Coupled cluster CC2 energy : -199.2547545748567472 Iter. 9: Coupled cluster CC2 energy : -199.2547545772055742 CC2 energy converged to within 0.10D-07 is -199.254754577206 Final 2-norm of the CC vector function: 2.96595726D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6399123921 Total MP2 energy: -199.2514462165 Total CC2 energy: -199.2547545772 +--------------------------------------------+ ! 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: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 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 0.8379495772 22.8017678935 2 0.8921648209 24.2770397214 3 0.9838308449 26.7713991193 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.416805000016780 @@ 1 2 -198.362589756258018 @@ 1 3 -198.270923732264038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7668 % Double Excitation Contribution : 3.2332 % ||T1||/||T2|| : 5.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.689788 | | 7 7 | 1 1 | 183 | | 0.689788 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.037279 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.037279 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.042531 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.042531 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.042197 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.042197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196740 Printed all double excitations greater than 0.035962 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9223 % Double Excitation Contribution : 4.0777 % ||T1||/||T2|| : 4.8501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.667395 | | 7 7 | 1 1 | 183 | | 0.667395 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.043137 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.071047 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.043137 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.046887 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.046887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.195880 Printed all double excitations greater than 0.040387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6292 % Double Excitation Contribution : 3.3708 % ||T1||/||T2|| : 5.3542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.938942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.036805 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.047975 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.047975 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | -0.054172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.196600 Printed all double excitations greater than 0.036719 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 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 0.7985830122 21.7305491698 2 0.8234182473 22.4063502928 3 0.9465308849 25.7564155769 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.456171564957913 @@ 1 2 -198.431336329906316 @@ 1 3 -198.308223692257769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9960 % Double Excitation Contribution (+/-): 0.4516 % / 0.5524 % ||T1||/||T2|| : 9.9300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.669341 | | 7 7 | 1 1 | 183 | | 0.669341 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.029319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.198994 Printed all double excitations greater than 0.020040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8176 % Double Excitation Contribution (+/-): 0.3752 % / 0.8072 % ||T1||/||T2|| : 9.1417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.690992 | | 7 7 | 1 1 | 183 | | -0.690992 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.034606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8095 % Double Excitation Contribution (+/-): 0.4138 % / 0.7767 % ||T1||/||T2|| : 9.1103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.957278 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.024500 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.024500 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | 0.031205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021822 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4800485574 13.0627857341 2 0.7137199681 19.4213082697 3 0.9488775279 25.8202709790 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.774706019834071 @@ 2 2 -198.541034609128303 @@ 2 3 -198.305877049339472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0645 % Double Excitation Contribution : 2.9355 % ||T1||/||T2|| : 5.7503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.876601 | | 5 6 | 2 1 | 112 | | -0.434759 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.053120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4353 % Double Excitation Contribution : 3.5647 % ||T1||/||T2|| : 5.2013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.417645 | | 5 6 | 2 1 | 112 | | 0.877098 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.055992 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.047517 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.039328 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.050961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9578 % Double Excitation Contribution : 5.0422 % ||T1||/||T2|| : 4.3396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.959103 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.053135 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.051494 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.055669 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.088156 | | 1 1 6 5 | 5 11 1 2 | 116 152 | 65524 | 0.045984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044910 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4287160145 11.6659561873 2 0.6893871894 18.7591796804 3 0.9270161379 25.2253922965 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.826038562713165 @@ 2 2 -198.565367387799000 @@ 2 3 -198.327738439333956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0669 % Double Excitation Contribution (+/-): 0.2909 % / 0.6423 % ||T1||/||T2|| : 10.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.835908 | | 5 6 | 2 1 | 112 | | -0.523128 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.025293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7269 % Double Excitation Contribution (+/-): 0.4109 % / 0.8621 % ||T1||/||T2|| : 8.8063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.506339 | | 5 6 | 2 1 | 112 | | 0.837632 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.024868 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.025031 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.024129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2837 % Double Excitation Contribution (+/-): 0.5770 % / 1.1393 % ||T1||/||T2|| : 7.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.950679 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.040296 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.026342 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.043190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198276 Printed all double excitations greater than 0.026202 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4800485574 13.0627857341 2 0.7137199681 19.4213082697 3 0.9488775279 25.8202709790 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.774706019834071 @@ 3 2 -198.541034609128303 @@ 3 3 -198.305877049339472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0645 % Double Excitation Contribution : 2.9355 % ||T1||/||T2|| : 5.7503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.876601 | | 5 7 | 2 1 | 120 | | -0.434759 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.053120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4353 % Double Excitation Contribution : 3.5647 % ||T1||/||T2|| : 5.2013 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.417645 | | 5 7 | 2 1 | 120 | | 0.877098 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.047517 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.055992 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.039328 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.050961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9578 % Double Excitation Contribution : 5.0422 % ||T1||/||T2|| : 4.3396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.959103 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.053135 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.051494 | | 5 1 3 5 | 26 22 1 2 | 79 163 | 67093 | 0.045984 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.055669 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.088156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194893 Printed all double excitations greater than 0.044910 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4287160145 11.6659561873 2 0.6893871894 18.7591796804 3 0.9270161379 25.2253922965 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.826038562713165 @@ 3 2 -198.565367387799000 @@ 3 3 -198.327738439333928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0669 % Double Excitation Contribution (+/-): 0.2909 % / 0.6423 % ||T1||/||T2|| : 10.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.835908 | | 5 7 | 2 1 | 120 | | -0.523128 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.025293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7269 % Double Excitation Contribution (+/-): 0.4109 % / 0.8621 % ||T1||/||T2|| : 8.8063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.506339 | | 5 7 | 2 1 | 120 | | 0.837632 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.025031 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.024868 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.024129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.2254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2837 % Double Excitation Contribution (+/-): 0.5770 % / 1.1393 % ||T1||/||T2|| : 7.5673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.950679 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.040296 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.026342 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.043190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9529 Printed all single excitations greater than 0.198276 Printed all double excitations greater than 0.026202 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8378894072 22.8001305840 2 0.8379498781 22.8017760818 3 1.0358762183 28.1876257694 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.416865170032395 @@ 4 2 -198.416804699102045 @@ 4 3 -198.218878358933466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5203 % Double Excitation Contribution : 3.4797 % ||T1||/||T2|| : 5.2667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.687835 | | 7 6 | 1 1 | 71 | | 0.688241 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.038615 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.038614 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.038590 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.038589 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.041958 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.041933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3319 % Double Excitation Contribution : 3.6681 % ||T1||/||T2|| : 5.1246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.688104 | | 7 6 | 1 1 | 71 | | 0.688368 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.043988 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.040885 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.040870 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.043973 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.042114 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.042097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.196298 Printed all double excitations greater than 0.038305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.1876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9548 % Double Excitation Contribution : 5.0452 % ||T1||/||T2|| : 4.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.684367 | | 3 2 | 1 1 | 25 | | 0.684419 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | -0.064215 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | -0.064210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194890 Printed all double excitations greater than 0.044923 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8234189604 22.4063696983 2 0.8384044977 22.8141469104 3 1.0283900554 27.9839169159 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.431335616765836 @@ 4 2 -198.416350079501768 @@ 4 3 -198.226364521779374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8176 % Double Excitation Contribution (+/-): 0.3752 % / 0.8072 % ||T1||/||T2|| : 9.1418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.690994 | | 7 6 | 1 1 | 71 | | 0.690990 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005069 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004867 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.006911 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004769 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005069 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.006911 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004769 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004867 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.004920 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.004920 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.006434 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007567 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006420 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | -0.006434 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.007567 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.006420 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004755 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005882 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.009909 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004936 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006006 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008419 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011169 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007443 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.008898 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.006237 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007199 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.018076 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008537 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015524 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008964 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007704 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.016525 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.009213 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007876 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013198 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.014384 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008078 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007059 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007443 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.008899 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.006237 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007199 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.016525 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007876 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.009213 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013198 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.014384 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.008078 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007059 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.018076 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008537 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015524 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008964 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007704 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.004755 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005882 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.009909 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.008419 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.011169 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004936 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006006 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.007753 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.007053 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019844 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.020608 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005700 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006647 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011510 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009004 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008040 | | 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | 0.006561 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.008158 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004691 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011510 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.009004 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008040 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.008158 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004691 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.009519 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007707 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006883 | | 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.006561 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | -0.004732 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.007092 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | 0.005431 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007930 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.007628 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.004732 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007092 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | 0.005431 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007930 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.007753 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.007053 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019844 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.020608 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005700 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006647 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007628 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.009519 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.007707 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.004350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7046 % Double Excitation Contribution (+/-): 0.4024 % / 0.8930 % ||T1||/||T2|| : 8.7290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.695938 | | 7 6 | 1 1 | 71 | | 0.695939 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005138 | | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.005178 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004857 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.007094 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004857 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005138 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.007094 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004857 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004857 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.005178 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.005079 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.005079 | | 4 1 1 1 | 3 23 2 2 | 11 50 | (+) 26227 | -0.007714 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.007879 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.006982 | | 2 1 3 1 | 12 25 1 3 | 51 79 | (+) 29167 | 0.007714 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.007879 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.006982 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.004826 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005977 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.010073 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.005013 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006099 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.008579 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011377 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007577 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009056 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.006330 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007301 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021103 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008752 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.016130 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.009260 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007831 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.017960 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.009963 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007681 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013786 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.014804 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.008269 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007112 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.007577 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.009056 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.006330 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.007301 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.017960 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007681 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.009963 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.013786 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.014804 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.008269 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.007112 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.021103 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.008752 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.016130 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.009260 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.007831 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.004826 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005977 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.010073 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.008579 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.011377 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.005013 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006099 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008060 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.007378 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.020466 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.021230 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005815 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006781 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.012074 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.009294 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008233 | | 8 5 1 1 | 7 23 1 3 | 7 79 | (-) 70139 | -0.006737 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.009995 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004830 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.012074 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.009294 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008233 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.009995 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004830 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.010109 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.007806 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006754 | | 6 5 3 1 | 13 21 1 2 | 52 49 | (-) 67184 | 0.006737 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (+) 70083 | 0.004856 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.007262 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (+) 70084 | -0.005581 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.008131 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.007804 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (+) 67113 | -0.004856 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.007262 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (+) 67114 | 0.005581 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.008131 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.008060 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.007378 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.020465 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.021230 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.005815 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006781 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.007805 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.010109 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.007806 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.006754 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.004583 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | 0.004653 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.004583 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | -0.004652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.004553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1627 % Double Excitation Contribution (+/-): 0.6142 % / 1.2232 % ||T1||/||T2|| : 7.3093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.690683 | | 3 2 | 1 1 | 25 | | 0.690692 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.030726 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | 0.030725 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | 0.032644 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | 0.032643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027110 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6782940467 18.4573199123 2 0.6965556636 18.9542437852 3 0.8924245123 24.2841062826 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.576460530496234 @@ 5 2 -198.558198913627791 @@ 5 3 -198.362330064904086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4483 % Double Excitation Contribution : 3.5517 % ||T1||/||T2|| : 5.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.692297 | | 3 7 | 1 1 | 184 | | -0.692297 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.042902 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.042902 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.058161 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.038971 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.058161 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.038971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0469 % Double Excitation Contribution : 3.9531 % ||T1||/||T2|| : 4.9291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.674969 | | 3 7 | 1 1 | 184 | | 0.674969 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.045530 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.045530 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.057855 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.047121 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.047121 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.057855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.196007 Printed all double excitations greater than 0.039765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6283 % Double Excitation Contribution : 3.3717 % ||T1||/||T2|| : 5.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.935524 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.073145 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.045737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.196599 Printed all double excitations greater than 0.036725 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6467712625 17.5995413186 2 0.6669877897 18.1496610094 3 0.7863789777 21.3984604980 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.607983314749674 @@ 5 2 -198.587766787486657 @@ 5 3 -198.468375599463627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9000 % Double Excitation Contribution (+/-): 0.4264 % / 0.6735 % ||T1||/||T2|| : 9.4821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.694529 | | 3 7 | 1 1 | 184 | | 0.694529 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 2 2 2 | 54 29 | (-) 5598 | -0.007068 | | 5 1 1 1 | 13 2 3 2 | 69 29 | (-) 5613 | -0.007068 | | 5 1 1 1 | 25 3 2 2 | 53 30 | (-) 5795 | 0.008037 | | 5 1 1 1 | 12 3 3 2 | 68 30 | (-) 5810 | 0.008037 | | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.007927 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.007927 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.020655 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.020655 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.006786 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.006786 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004937 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005025 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004937 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005025 | | 5 2 1 2 | 13 4 1 1 | 13 85 | (-) 16645 | -0.006458 | | 3 2 7 2 | 13 3 1 1 | 196 84 | (-) 16630 | -0.007917 | | 3 2 7 2 | 12 4 1 1 | 195 85 | (-) 16827 | -0.004757 | | 2 3 6 3 | 13 3 1 1 | 181 99 | (+) 19585 | -0.007363 | | 2 3 6 3 | 13 3 1 1 | 181 99 | (-) 19585 | -0.006458 | | 3 3 7 3 | 13 3 1 1 | 196 99 | (-) 19600 | -0.007917 | | 3 3 7 3 | 12 4 1 1 | 195 100 | (-) 19797 | -0.004757 | | 1 5 5 5 | 25 2 1 2 | 139 141 | (-) 27859 | -0.006723 | | 1 5 5 5 | 13 2 2 2 | 154 141 | (-) 27874 | -0.006723 | | 5 6 1 6 | 2 1 3 1 | 58 168 | (-) 33124 | 0.004393 | | 5 6 1 6 | 1 2 1 1 | 1 169 | (-) 33265 | 0.009435 | | 5 6 1 6 | 2 2 1 1 | 2 169 | (-) 33266 | 0.004486 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (+) 33279 | -0.013223 | | 5 6 1 6 | 15 2 1 1 | 15 169 | (-) 33279 | 0.016228 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (+) 33280 | -0.004998 | | 5 6 1 6 | 16 2 1 1 | 16 169 | (-) 33280 | 0.008110 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (+) 33151 | -0.007927 | | 6 6 2 6 | 1 1 1 1 | 85 168 | (-) 33151 | 0.010049 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.006694 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | 0.007236 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (+) 33155 | 0.005236 | | 6 6 2 6 | 5 1 1 1 | 89 168 | (-) 33155 | -0.006326 | | 7 6 3 6 | 13 1 1 1 | 112 168 | (-) 33178 | -0.004853 | | 7 6 3 6 | 15 1 1 1 | 114 168 | (-) 33180 | 0.007837 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (+) 33375 | 0.007432 | | 7 6 3 6 | 12 2 1 1 | 111 169 | (-) 33375 | 0.009064 | | 7 6 3 6 | 11 3 1 1 | 110 170 | (-) 33572 | -0.010049 | | 1 6 5 6 | 15 1 1 1 | 129 168 | (-) 33195 | 0.006583 | | 1 6 5 6 | 12 2 1 1 | 126 169 | (-) 33390 | 0.008026 | | 1 6 5 6 | 11 3 1 1 | 125 170 | (-) 33587 | -0.008662 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007843 | | 2 6 6 6 | 4 1 1 1 | 172 168 | (-) 33238 | -0.005568 | | 3 6 7 6 | 15 1 1 1 | 198 168 | (-) 33264 | 0.018990 | | 5 7 1 7 | 15 1 2 1 | 43 183 | (-) 36079 | 0.004393 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (+) 36106 | -0.007927 | | 5 7 1 7 | 14 1 3 1 | 70 183 | (-) 36106 | 0.010049 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.006694 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | 0.007236 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (+) 36110 | 0.005236 | | 5 7 1 7 | 18 1 3 1 | 74 183 | (-) 36110 | -0.006326 | | 5 7 1 7 | 1 2 1 1 | 1 184 | (-) 36235 | 0.009435 | | 5 7 1 7 | 2 2 1 1 | 2 184 | (-) 36236 | 0.004486 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (+) 36133 | 0.020459 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (+) 36135 | -0.006629 | | 6 7 2 7 | 15 1 1 1 | 99 183 | (-) 36135 | 0.006583 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (+) 36330 | 0.007426 | | 6 7 2 7 | 12 2 1 1 | 96 184 | (-) 36330 | 0.008026 | | 6 7 2 7 | 11 3 1 1 | 95 185 | (+) 36527 | -0.004271 | | 6 7 2 7 | 11 3 1 1 | 95 185 | (-) 36527 | -0.008662 | | 7 7 3 7 | 13 1 1 1 | 112 183 | (-) 36148 | -0.004853 | | 7 7 3 7 | 15 1 1 1 | 114 183 | (-) 36150 | 0.007837 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (+) 36345 | 0.007432 | | 7 7 3 7 | 12 2 1 1 | 111 184 | (-) 36345 | 0.009064 | | 7 7 3 7 | 11 3 1 1 | 110 185 | (-) 36542 | -0.010049 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007843 | | 1 7 5 7 | 16 1 2 1 | 157 183 | (-) 36193 | -0.005568 | | 2 7 6 7 | 15 1 1 1 | 183 183 | (-) 36219 | 0.016228 | | 3 7 7 7 | 1 1 1 1 | 184 183 | (-) 36220 | 0.008110 | | 3 7 7 7 | 15 1 1 1 | 198 183 | (-) 36234 | 0.018990 | | 6 1 1 2 | 1 1 2 1 | 16 46 | (+) 45592 | 0.004834 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.007408 | | 6 1 1 2 | 1 2 2 1 | 16 47 | (+) 45738 | -0.005546 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | 0.020329 | | 6 1 1 2 | 1 5 3 1 | 31 50 | (+) 46191 | -0.005629 | | 6 6 1 5 | 2 2 3 2 | 32 97 | (-) 53054 | -0.004841 | | 5 6 2 5 | 1 2 1 2 | 46 97 | (+) 53068 | 0.007462 | | 5 6 2 5 | 3 2 1 2 | 48 97 | (-) 53070 | 0.004485 | | 5 6 2 5 | 28 2 1 2 | 73 97 | (-) 53095 | -0.004485 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004925 | | 1 6 6 5 | 2 2 1 2 | 113 97 | (+) 53135 | -0.004781 | | 1 6 6 5 | 3 2 1 2 | 114 97 | (-) 53136 | 0.004517 | | 4 6 7 5 | 1 2 1 2 | 139 97 | (-) 53161 | -0.004517 | | 7 1 1 3 | 1 1 2 1 | 16 54 | (+) 68076 | 0.004834 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.007408 | | 7 1 1 3 | 1 2 2 1 | 16 55 | (+) 68222 | -0.005546 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | 0.020329 | | 7 1 1 3 | 1 5 3 1 | 31 58 | (+) 68675 | -0.005629 | | 7 7 1 5 | 2 2 3 2 | 32 97 | (-) 74370 | -0.004841 | | 8 7 2 5 | 1 2 1 2 | 46 97 | (-) 74384 | -0.004485 | | 5 7 3 5 | 1 2 1 2 | 54 97 | (+) 74392 | 0.007462 | | 5 7 3 5 | 3 2 1 2 | 56 97 | (-) 74394 | -0.004485 | | 3 7 5 5 | 15 2 2 2 | 111 97 | (-) 74449 | -0.004517 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004925 | | 1 7 7 5 | 2 2 1 2 | 121 97 | (+) 74459 | -0.004781 | | 1 7 7 5 | 3 2 1 2 | 122 97 | (-) 74460 | -0.004517 | | 7 2 2 3 | 1 1 1 1 | 25 40 | (+) 85563 | 0.007363 | | 6 7 3 6 | 1 1 1 1 | 40 71 | (+) 88678 | -0.020459 | | 6 7 3 6 | 2 1 1 1 | 41 71 | (+) 88679 | -0.007426 | | 6 7 3 6 | 3 1 1 1 | 42 71 | (+) 88680 | 0.004271 | | 6 7 3 6 | 1 3 1 1 | 40 73 | (+) 88878 | 0.006629 | | 2 7 7 6 | 1 1 1 1 | 86 71 | (+) 88724 | 0.013223 | | 2 7 7 6 | 2 1 1 1 | 87 71 | (+) 88725 | 0.004998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198897 Printed all double excitations greater than 0.004195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7853 % Double Excitation Contribution (+/-): 0.3964 % / 0.8183 % ||T1||/||T2|| : 9.0180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.699195 | | 3 7 | 1 1 | 184 | | 0.699195 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.023645 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.023645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.022043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2500 % Double Excitation Contribution (+/-): 0.2437 % / 0.5064 % ||T1||/||T2|| : 11.5033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.812492 | | 5 1 | 2 3 | 58 | | -0.560656 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.017791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.199249 Printed all double excitations greater than 0.017321 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5846852583 15.9100952047 2 0.7580785467 20.6283665958 3 0.8355221026 22.7357129503 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.670069318936584 @@ 6 2 -198.496676030499316 @@ 6 3 -198.419232474584959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3236 % Double Excitation Contribution : 3.6764 % ||T1||/||T2|| : 5.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.967002 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.059126 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.043214 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.046260 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.045505 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.039765 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.056590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1452 % Double Excitation Contribution : 3.8548 % ||T1||/||T2|| : 4.9942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.950114 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.057434 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.058792 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.049987 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.045542 | | 1 5 6 5 | 4 13 1 2 | 115 152 | 51069 | 0.040074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9345 % Double Excitation Contribution : 4.0655 % ||T1||/||T2|| : 4.8577 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 | 46 | | 0.845852 | | 5 2 | 2 1 | 47 | | -0.449483 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.078515 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.046159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040326 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5718134103 15.5598344032 2 0.7545014356 20.5310284510 3 0.7908565595 21.5203016966 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.682941166939798 @@ 6 2 -198.500253141609505 @@ 6 3 -198.463898017666452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7576 % Double Excitation Contribution (+/-): 0.4155 % / 0.8268 % ||T1||/||T2|| : 8.9158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.979843 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.029467 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.028321 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.023193 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.022458 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.025317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6946 % Double Excitation Contribution (+/-): 0.4084 % / 0.8970 % ||T1||/||T2|| : 8.6950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.941726 | | 5 2 | 1 1 | 46 | | 0.280779 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.028373 | | 5 1 2 1 | 21 9 1 3 | 66 63 | (+) 38026 | 0.025691 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.027413 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.024610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7255 % Double Excitation Contribution (+/-): 0.3998 % / 0.8747 % ||T1||/||T2|| : 8.8014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.262911 | | 5 2 | 1 1 | 46 | | 0.783035 | | 5 2 | 2 1 | 47 | | -0.529778 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.036250 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.028741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022578 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5846852583 15.9100952047 2 0.7580785467 20.6283665958 3 0.8355221026 22.7357129503 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.670069318936584 @@ 7 2 -198.496676030499316 @@ 7 3 -198.419232474584959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3236 % Double Excitation Contribution : 3.6764 % ||T1||/||T2|| : 5.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.967002 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.059126 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.043214 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.039765 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.045505 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.046260 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.056590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196289 Printed all double excitations greater than 0.038348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1452 % Double Excitation Contribution : 3.8548 % ||T1||/||T2|| : 4.9942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.950114 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.057434 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.049987 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.058792 | | 5 5 3 5 | 17 24 1 2 | 70 163 | 67230 | 0.040074 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.045542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.196107 Printed all double excitations greater than 0.039267 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9345 % Double Excitation Contribution : 4.0655 % ||T1||/||T2|| : 4.8577 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 | 54 | | 0.845852 | | 5 3 | 2 1 | 55 | | -0.449483 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.078515 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.046159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.195892 Printed all double excitations greater than 0.040326 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5718134103 15.5598344032 2 0.7545014356 20.5310284510 3 0.7908565595 21.5203016966 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.682941166939798 @@ 7 2 -198.500253141609477 @@ 7 3 -198.463898017666452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7576 % Double Excitation Contribution (+/-): 0.4155 % / 0.8268 % ||T1||/||T2|| : 8.9158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.979843 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.029467 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.028321 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.022458 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.023193 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.025317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6946 % Double Excitation Contribution (+/-): 0.4084 % / 0.8970 % ||T1||/||T2|| : 8.6950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.941726 | | 5 3 | 1 1 | 54 | | 0.280779 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.028373 | | 7 1 1 1 | 6 20 3 3 | 36 74 | (+) 54202 | 0.025691 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.024610 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.027413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198690 Printed all double excitations greater than 0.022851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7255 % Double Excitation Contribution (+/-): 0.3998 % / 0.8747 % ||T1||/||T2|| : 8.8014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.262911 | | 5 3 | 1 1 | 54 | | 0.783035 | | 5 3 | 2 1 | 55 | | -0.529778 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.036250 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.028741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022578 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6782935366 18.4573060302 2 0.6812515561 18.5377978373 3 1.1961923367 32.5500492640 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.576461040653953 @@ 8 2 -198.573503021083070 @@ 8 3 -198.058562240467353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4483 % Double Excitation Contribution : 3.5517 % ||T1||/||T2|| : 5.2111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.692302 | | 3 6 | 1 1 | 71 | | 0.692291 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.042903 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.042904 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.038235 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.038235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5609 % Double Excitation Contribution : 3.4391 % ||T1||/||T2|| : 5.2988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.692524 | | 3 6 | 1 1 | 71 | | -0.692519 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.042926 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.042926 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.038020 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.038021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.196531 Printed all double excitations greater than 0.037090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8733 % Double Excitation Contribution : 5.1267 % ||T1||/||T2|| : 4.3018 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 | 40 | | 0.686747 | | 7 2 | 1 1 | 25 | | 0.686837 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | -0.063819 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | -0.063809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045284 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6669883871 18.1496772646 2 0.6819921476 18.5579503561 3 1.1891722644 32.3590233788 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.587766190117918 @@ 8 2 -198.572762429619559 @@ 8 3 -198.065582312791150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7853 % Double Excitation Contribution (+/-): 0.3964 % / 0.8182 % ||T1||/||T2|| : 9.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.699186 | | 3 6 | 1 1 | 71 | | 0.699205 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.007305 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.007305 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008202 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008202 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.007551 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.005653 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005334 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.005653 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005334 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.007551 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.006796 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006796 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.021404 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.021403 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | -0.004783 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | -0.006041 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.007463 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.009094 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.009095 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007462 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004783 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.007814 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007814 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010366 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.008323 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.015783 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.008052 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005923 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.007069 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007743 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.008046 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008178 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009293 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.009294 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007743 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008045 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.008323 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | -0.005923 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.007069 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010366 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008234 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008234 | | 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | 0.004905 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.008210 | | 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | -0.005654 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020652 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005832 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005099 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004874 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007128 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004831 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004854 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004738 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004888 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.004546 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.004645 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.006706 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.004497 | | 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.004905 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.008209 | | 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | -0.005654 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020651 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005832 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005099 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.007128 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.004831 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.004874 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.004738 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004888 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.004854 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.004645 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.004546 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.004497 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.006041 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.004989 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.008375 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.005866 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.007562 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.010913 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.007019 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007193 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | 0.005394 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006368 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.018446 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.007924 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.014587 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.008178 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.007779 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.015782 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.016698 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.008052 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007194 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.009125 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.014011 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007388 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007018 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007193 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | 0.005394 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006368 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.016697 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007193 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009125 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.014011 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007388 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.018445 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.007924 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.014587 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007779 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.004989 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008375 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007562 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.010913 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.005866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198782 Printed all double excitations greater than 0.004408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7039 % Double Excitation Contribution (+/-): 0.4196 % / 0.8765 % ||T1||/||T2|| : 8.7268 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700200 | | 3 6 | 1 1 | 71 | | -0.700187 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.007387 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.007387 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008295 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008295 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.007702 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.006042 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.005749 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006042 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005749 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.007703 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006862 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006861 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.021710 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.021711 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004832 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (+) 9925 | 0.006260 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.007592 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.009284 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.009283 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.007593 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004832 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007909 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007910 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012482 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.009836 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016543 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.008600 | | 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004698 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.006800 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006810 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.008226 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.008280 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008304 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009433 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009433 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.008225 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.008279 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.009836 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.006800 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006810 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012482 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008387 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008387 | | 6 4 1 2 | 1 1 2 1 | 16 46 | (+) 26386 | -0.004961 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.008351 | | 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | 0.005719 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020955 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005888 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005157 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004890 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.007223 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004890 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004787 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004939 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.004588 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.004588 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.005720 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.004585 | | 7 1 1 2 | 1 9 2 1 | 16 54 | (+) 48870 | 0.004961 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.008352 | | 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | -0.005719 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020957 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005887 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005157 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.007222 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004891 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004891 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004786 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004939 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.004588 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.004588 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.004585 | | 4 1 5 1 | 3 24 2 3 | 65 78 | (+) 70197 | 0.006260 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005034 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.008467 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.005924 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.007665 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.011052 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.007101 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007280 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.005444 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006424 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.018827 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008013 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.016854 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008304 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.007916 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.016544 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.017470 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.008600 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006987 | | 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004698 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.009252 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.014208 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007435 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.007101 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007280 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | 0.005444 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006423 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.017470 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006986 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.009251 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.014208 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007435 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.018828 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008012 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.016853 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.007915 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005034 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.008468 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.007665 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011051 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.005924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.004554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1354 % Double Excitation Contribution (+/-): 0.6159 % / 1.2487 % ||T1||/||T2|| : 7.2547 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 | 40 | | 0.697440 | | 7 2 | 1 1 | 25 | | 0.697443 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.030284 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.032276 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.030284 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.032275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027310 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.2547545772055742 Iter. 1: Coupled cluster CCSD energy : -199.2493973451514364 Iter. 2: Coupled cluster CCSD energy : -199.2549914080850897 Iter. 3: Coupled cluster CCSD energy : -199.2555715841654660 Iter. 4: Coupled cluster CCSD energy : -199.2555608690638849 Iter. 5: Coupled cluster CCSD energy : -199.2555825026157663 Iter. 6: Coupled cluster CCSD energy : -199.2555793217604219 Iter. 7: Coupled cluster CCSD energy : -199.2555786624752159 Iter. 8: Coupled cluster CCSD energy : -199.2555784835614361 Iter. 9: Coupled cluster CCSD energy : -199.2555784174806490 Iter. 10: Coupled cluster CCSD energy : -199.2555784155135257 CCSD energy converged to within 0.10D-07 is -199.255578415514 Final 2-norm of the CC vector function: 3.68103574D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6399123921 Total RSTAR energy: -199.2547545772 Total CCSD energy: -199.2555784155 +--------------------------------------------+ ! 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: 92425 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 0.8440489519 22.9677403222 2 0.9050311133 24.6271493457 3 0.9890358598 26.9130347781 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.411529463611146 @@ 1 2 -198.350547302225323 @@ 1 3 -198.266542555724470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7441 % Double Excitation Contribution : 3.2559 % ||T1||/||T2|| : 5.4510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.687038 | | 7 7 | 1 1 | 183 | | 0.687038 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.038862 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.038862 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.042325 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.042325 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.040136 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.040136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0630 % Double Excitation Contribution : 3.9370 % ||T1||/||T2|| : 4.9396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.214065 | | 6 6 | 1 1 | 168 | | 0.661171 | | 7 7 | 1 1 | 183 | | 0.661171 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | -0.040587 | | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.060943 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.040587 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | -0.044083 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.196023 Printed all double excitations greater than 0.039684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6186 % Double Excitation Contribution : 3.3814 % ||T1||/||T2|| : 5.3454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.928528 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.039423 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.042701 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.042701 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | -0.057115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.196590 Printed all double excitations greater than 0.036777 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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 0.8024744000 21.8364392165 2 0.8293109633 22.5666992531 3 0.9497011306 25.8426823488 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.453104015532631 @@ 1 2 -198.426267452167309 @@ 1 3 -198.305877284935150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1157 % Double Excitation Contribution (+/-): 0.3854 % / 0.4989 % ||T1||/||T2|| : 10.5869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.663492 | | 7 7 | 1 1 | 183 | | 0.663492 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.026556 | | 6 5 2 1 | 1 2 1 3 | 85 58 | (-) 49643 | 0.018985 | | 7 5 3 1 | 1 2 1 3 | 100 58 | (-) 51023 | 0.018985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9391 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9583 % Double Excitation Contribution (+/-): 0.2775 % / 0.7642 % ||T1||/||T2|| : 9.7466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.687710 | | 7 7 | 1 1 | 183 | | -0.687710 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.032795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8984 % Double Excitation Contribution (+/-): 0.3140 % / 0.7876 % ||T1||/||T2|| : 9.4753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.955044 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.022537 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.022537 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | 0.032669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.198895 Printed all double excitations greater than 0.020991 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.4832699301 13.1504437453 2 0.7195233277 19.5792257170 3 0.9570735787 26.0432968685 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.772308485404068 @@ 2 2 -198.536055087851594 @@ 2 3 -198.298504836766142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9334 % Double Excitation Contribution : 3.0666 % ||T1||/||T2|| : 5.6222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.864543 | | 5 6 | 2 1 | 112 | | -0.455601 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.053246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3438 % Double Excitation Contribution : 3.6562 % ||T1||/||T2|| : 5.1333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.442838 | | 5 6 | 2 1 | 112 | | 0.862328 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.038665 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.057855 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.045245 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.055857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8194 % Double Excitation Contribution : 5.1806 % ||T1||/||T2|| : 4.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.954140 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.049330 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.050117 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.048702 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.046937 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.099862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045522 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.4290139754 11.6740641155 2 0.6946744131 18.9030523545 3 0.9330841703 25.3905118587 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.826564440135229 @@ 2 2 -198.560904002458471 @@ 2 3 -198.322494245199010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0551 % Double Excitation Contribution (+/-): 0.2347 % / 0.7101 % ||T1||/||T2|| : 10.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.822662 | | 5 6 | 2 1 | 112 | | -0.542477 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.025731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.3162 % / 0.8828 % ||T1||/||T2|| : 9.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.529201 | | 5 6 | 2 1 | 112 | | 0.820390 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.022517 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.024474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3286 % Double Excitation Contribution (+/-): 0.4632 % / 1.2082 % ||T1||/||T2|| : 7.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.941548 | | 1 2 | 2 1 | 47 | | -0.204892 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.037396 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.027507 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.049804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025856 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.4832699301 13.1504437453 2 0.7195233277 19.5792257170 3 0.9570735787 26.0432968685 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.772308485404096 @@ 3 2 -198.536055087851622 @@ 3 3 -198.298504836766114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9334 % Double Excitation Contribution : 3.0666 % ||T1||/||T2|| : 5.6222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.864543 | | 5 7 | 2 1 | 120 | | -0.455601 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.053246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196910 Printed all double excitations greater than 0.035023 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3438 % Double Excitation Contribution : 3.6562 % ||T1||/||T2|| : 5.1333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.442838 | | 5 7 | 2 1 | 120 | | 0.862328 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.038665 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.045245 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.057855 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.055857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8194 % Double Excitation Contribution : 5.1806 % ||T1||/||T2|| : 4.2782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.954140 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.049330 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.050117 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.048702 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.046937 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.099862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.194751 Printed all double excitations greater than 0.045522 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.4290139754 11.6740641155 2 0.6946744131 18.9030523545 3 0.9330841703 25.3905118587 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.826564440135257 @@ 3 2 -198.560904002458500 @@ 3 3 -198.322494245199010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0551 % Double Excitation Contribution (+/-): 0.2347 % / 0.7101 % ||T1||/||T2|| : 10.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.822662 | | 5 7 | 2 1 | 120 | | -0.542477 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.025731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8010 % Double Excitation Contribution (+/-): 0.3162 % / 0.8828 % ||T1||/||T2|| : 9.0776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.529201 | | 5 7 | 2 1 | 120 | | 0.820390 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.024474 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.022517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021900 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3286 % Double Excitation Contribution (+/-): 0.4632 % / 1.2082 % ||T1||/||T2|| : 7.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.941548 | | 1 3 | 2 1 | 55 | | -0.204892 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.037396 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.027507 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.049804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.198322 Printed all double excitations greater than 0.025856 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.8440491263 22.9677450691 2 0.8448081125 22.9883981332 3 1.0444281283 28.4203350791 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.411529289165429 @@ 4 2 -198.410770303002636 @@ 4 3 -198.211150287204219 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3074 % Double Excitation Contribution : 3.6926 % ||T1||/||T2|| : 5.1070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.685485 | | 7 6 | 1 1 | 71 | | 0.685484 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.044314 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.040146 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.040146 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.044314 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.040046 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | -0.040046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196273 Printed all double excitations greater than 0.038432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6896 % Double Excitation Contribution : 3.3104 % ||T1||/||T2|| : 5.4044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.685764 | | 7 6 | 1 1 | 71 | | 0.685763 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.037889 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.037889 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.037889 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.037889 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.039907 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.039907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196662 Printed all double excitations greater than 0.036389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7178 % Double Excitation Contribution : 5.2822 % ||T1||/||T2|| : 4.2345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.681095 | | 3 2 | 1 1 | 25 | | 0.680986 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 2 26 3 1 | 18 140 | 76250 | -0.071446 | | 2 2 7 6 | 3 1 1 1 | 88 169 | 79220 | -0.071459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.194646 Printed all double excitations greater than 0.045966 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.8293095953 22.5666620273 2 0.8443889116 22.9769910960 3 1.0377595104 28.2388727559 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.426268820191808 @@ 4 2 -198.411189503918735 @@ 4 3 -198.217818905080804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9583 % Double Excitation Contribution (+/-): 0.2775 % / 0.7642 % ||T1||/||T2|| : 9.7466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.687709 | | 7 6 | 1 1 | 71 | | 0.687709 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005196 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.004793 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.004726 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004523 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005196 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004726 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004523 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004793 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004100 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005073 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005091 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005091 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004100 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005073 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006118 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004534 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006118 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004534 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005097 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005552 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.011004 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004331 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006593 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007696 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011438 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006110 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.007815 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005256 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.006867 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.017782 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.008886 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005188 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015197 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.007992 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.007993 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.015011 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007274 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007505 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.010755 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.013395 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006638 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006749 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.006110 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.007815 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005256 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.006867 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.015011 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.007505 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007274 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.010755 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.013395 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.006638 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.006749 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.017782 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.008886 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.005188 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.015197 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.007992 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.007993 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005097 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.005552 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.011004 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.007696 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.011438 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004331 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.006593 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.007443 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.007326 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.017277 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.019852 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005007 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006670 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.009709 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.007829 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.007917 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006029 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | 0.004393 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.009709 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.007829 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.007917 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006029 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004393 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.006923 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006280 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005899 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.005981 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007253 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006069 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.005981 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007253 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.007443 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.007326 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.017277 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.019852 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005007 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006670 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006069 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.006923 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006280 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.005899 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.004455 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.004455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.004083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.2930 % / 0.8960 % ||T1||/||T2|| : 9.1161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.693363 | | 7 6 | 1 1 | 71 | | 0.693363 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | -0.005341 | | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.004771 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | -0.004748 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | -0.004933 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | -0.004748 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005341 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.004933 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004748 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.004748 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005380 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | -0.004771 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | -0.005380 | | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.005887 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.012953 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.012953 | | 8 5 6 6 | 2 10 1 1 | 112 120 | (-) 17486 | 0.010363 | | 8 5 6 6 | 3 10 1 1 | 113 120 | (-) 17487 | 0.006169 | | 8 5 6 6 | 2 11 1 1 | 112 121 | (-) 17632 | 0.006169 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006316 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.005221 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | 0.006316 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | -0.005221 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005202 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.005378 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.011128 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004362 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.006755 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.007643 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.011621 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.006059 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.007855 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005239 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.006884 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021127 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009183 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.005054 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.015779 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008247 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008100 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.016184 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.008060 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.007420 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.010818 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.013664 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.006730 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.006747 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | 0.006059 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | -0.007855 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | -0.005239 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | 0.006884 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | -0.016184 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | -0.007420 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | -0.008060 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | -0.010818 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | 0.013664 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | 0.006730 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | -0.006747 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | -0.021127 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | -0.009183 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | -0.005054 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | 0.015779 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | 0.008247 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | -0.008100 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | -0.005202 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | 0.005378 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | -0.011128 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | 0.007643 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | -0.011621 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | -0.004362 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | 0.006755 | | 4 1 6 6 | 1 9 1 1 | 112 120 | (-) 58502 | -0.005119 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.007716 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.007535 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.017664 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.020273 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005047 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006737 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.010327 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008041 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008121 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | -0.007705 | | 8 5 1 1 | 7 23 3 3 | 23 79 | (-) 70155 | -0.004537 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | 0.010327 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | 0.008041 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | -0.008121 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.007705 | | 7 5 2 1 | 14 21 1 2 | 38 49 | (-) 67170 | 0.004537 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.007390 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006227 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.005738 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | -0.006136 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | 0.007380 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | -0.006236 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006136 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007380 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | -0.007716 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | 0.007535 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | 0.017664 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | -0.020273 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | -0.005047 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | 0.006737 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006236 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | 0.007390 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | 0.006227 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | -0.005738 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005327 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.005327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.004362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2686 % Double Excitation Contribution (+/-): 0.4968 % / 1.2346 % ||T1||/||T2|| : 7.5338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.687049 | | 3 2 | 1 1 | 25 | | 0.687052 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 2 1 1 3 | 112 31 | (+) 4492 | 0.029416 | | 3 5 1 6 | 1 10 3 1 | 31 120 | (+) 17405 | 0.029415 | | 8 1 1 5 | 2 26 3 1 | 18 140 | (-) 76250 | 0.037204 | | 2 2 7 6 | 3 1 1 1 | 88 169 | (-) 79220 | 0.037204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.198261 Printed all double excitations greater than 0.026316 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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 0.6847480238 18.6329415630 2 0.7079247844 19.2636133001 3 0.8965390701 24.3960690959 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.570830391701378 @@ 5 2 -198.547653631111928 @@ 5 3 -198.359039345408206 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5531 % Double Excitation Contribution : 3.4469 % ||T1||/||T2|| : 5.2926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.692144 | | 3 7 | 1 1 | 184 | | -0.692144 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.041396 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.041396 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.054330 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.042788 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.054330 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.042788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3292 % Double Excitation Contribution : 3.6708 % ||T1||/||T2|| : 5.1227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.674274 | | 3 7 | 1 1 | 184 | | 0.674274 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.042463 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.042463 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.052354 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.038373 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.039891 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.038373 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.052354 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.039891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.196295 Printed all double excitations greater than 0.038319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4467 % Double Excitation Contribution : 3.5533 % ||T1||/||T2|| : 5.2099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.927725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.076992 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.050566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037701 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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 0.6509498737 17.7132471145 2 0.6728234711 18.3084579775 3 0.7816379933 21.2694517480 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.604628541821455 @@ 5 2 -198.582754944416081 @@ 5 3 -198.473940422244368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0115 % Double Excitation Contribution (+/-): 0.3395 % / 0.6490 % ||T1||/||T2|| : 10.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.693683 | | 3 7 | 1 1 | 184 | | 0.693683 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.020399 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.020399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.199009 Printed all double excitations greater than 0.019884 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9120 % Double Excitation Contribution (+/-): 0.2981 % / 0.7899 % ||T1||/||T2|| : 9.5348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.698951 | | 3 7 | 1 1 | 184 | | 0.698951 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | 0.020971 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.020971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020861 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2004 % Double Excitation Contribution (+/-): 0.1982 % / 0.6014 % ||T1||/||T2|| : 11.1383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.797508 | | 5 1 | 2 3 | 58 | | -0.580166 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.019078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017884 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.5914244175 16.0934770571 2 0.7646508823 20.8072089450 3 0.8347694455 22.7152321079 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.664153997964036 @@ 6 2 -198.490927533203688 @@ 6 3 -198.420808970027565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3803 % Double Excitation Contribution : 3.6197 % ||T1||/||T2|| : 5.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.965718 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.057261 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.040031 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.043258 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.043496 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.058223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1005 % Double Excitation Contribution : 3.8995 % ||T1||/||T2|| : 4.9643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.939904 | | 5 2 | 1 1 | 46 | | 0.225486 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.053896 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.057693 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.045254 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.042776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7454 % Double Excitation Contribution : 5.2546 % ||T1||/||T2|| : 4.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.216156 | | 5 2 | 1 1 | 46 | | 0.806370 | | 5 2 | 2 1 | 47 | | -0.483497 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.091707 | | 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.051980 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.052055 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194675 Printed all double excitations greater than 0.045846 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.5776583064 15.7188821172 2 0.7596847078 20.6720724628 3 0.7906712480 21.5152591120 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.677920109123960 @@ 6 2 -198.495893707697292 @@ 6 3 -198.464907167552951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.3192 % / 0.8074 % ||T1||/||T2|| : 9.3685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.978548 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.028874 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.024843 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.022290 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.023270 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.025492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7901 % Double Excitation Contribution (+/-): 0.2944 % / 0.9155 % ||T1||/||T2|| : 9.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.914753 | | 5 2 | 1 1 | 46 | | 0.347023 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.026834 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.025943 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.022179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5918 % Double Excitation Contribution (+/-): 0.3290 % / 1.0793 % ||T1||/||T2|| : 8.3673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.364593 | | 5 2 | 1 1 | 46 | | 0.725570 | | 5 2 | 2 1 | 47 | | -0.546210 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.041810 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.024595 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.023936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023734 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.5914244175 16.0934770571 2 0.7646508823 20.8072089450 3 0.8347694455 22.7152321079 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.664153997964064 @@ 7 2 -198.490927533203717 @@ 7 3 -198.420808970027565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3803 % Double Excitation Contribution : 3.6197 % ||T1||/||T2|| : 5.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.965718 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.057261 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.040031 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.043496 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.043258 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.058223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.196347 Printed all double excitations greater than 0.038051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1005 % Double Excitation Contribution : 3.8995 % ||T1||/||T2|| : 4.9643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.939904 | | 5 3 | 1 1 | 54 | | 0.225486 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.053896 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.045254 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.057693 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.042776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196062 Printed all double excitations greater than 0.039494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7454 % Double Excitation Contribution : 5.2546 % ||T1||/||T2|| : 4.2463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.216156 | | 5 3 | 1 1 | 54 | | 0.806370 | | 5 3 | 2 1 | 55 | | -0.483497 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.091707 | | 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.051980 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.052055 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.055325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.194675 Printed all double excitations greater than 0.045846 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.5776583064 15.7188821172 2 0.7596847078 20.6720724628 3 0.7906712480 21.5152591120 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.677920109123988 @@ 7 2 -198.495893707697320 @@ 7 3 -198.464907167552923 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8735 % Double Excitation Contribution (+/-): 0.3192 % / 0.8074 % ||T1||/||T2|| : 9.3685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.978548 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.028874 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.024843 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.023270 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.022290 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.025492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198870 Printed all double excitations greater than 0.021228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7901 % Double Excitation Contribution (+/-): 0.2944 % / 0.9155 % ||T1||/||T2|| : 9.0360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.914753 | | 5 3 | 1 1 | 54 | | 0.347023 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.026834 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.022179 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.025943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198786 Printed all double excitations greater than 0.021999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5918 % Double Excitation Contribution (+/-): 0.3290 % / 1.0793 % ||T1||/||T2|| : 8.3673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.364593 | | 5 3 | 1 1 | 54 | | 0.725570 | | 5 3 | 2 1 | 55 | | -0.546210 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.041810 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.024595 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.023936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198587 Printed all double excitations greater than 0.023734 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.6847479445 18.6329394051 2 0.6879079455 18.7189274073 3 1.2056868706 32.8084086738 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.570830471001557 @@ 8 2 -198.567670469967680 @@ 8 3 -198.049891544877340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5531 % Double Excitation Contribution : 3.4469 % ||T1||/||T2|| : 5.2926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.692144 | | 3 6 | 1 1 | 71 | | 0.692144 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.041396 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.041396 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.038719 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.038719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6936 % Double Excitation Contribution : 3.3064 % ||T1||/||T2|| : 5.4078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.692462 | | 3 6 | 1 1 | 71 | | -0.692462 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.041377 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.041377 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.038168 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.038168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.196666 Printed all double excitations greater than 0.036367 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.8084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8059 % Double Excitation Contribution : 5.1941 % ||T1||/||T2|| : 4.2723 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 | 40 | | 0.685908 | | 7 2 | 1 1 | 25 | | 0.685986 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | 5771 | -0.070877 | | 5 3 1 2 | 16 6 2 1 | 44 30 | 5786 | -0.070869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.194737 Printed all double excitations greater than 0.045581 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.6728237838 18.3084664879 2 0.6884349292 18.7332673607 3 1.1979654515 32.5982981705 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.582754631663931 @@ 8 2 -198.567143486363364 @@ 8 3 -198.057612964032813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9120 % Double Excitation Contribution (+/-): 0.2981 % / 0.7899 % ||T1||/||T2|| : 9.5347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.698952 | | 3 6 | 1 1 | 71 | | 0.698952 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.020972 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.020972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.198909 Printed all double excitations greater than 0.020862 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8415 % Double Excitation Contribution (+/-): 0.3172 % / 0.8414 % ||T1||/||T2|| : 9.2366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.700091 | | 3 6 | 1 1 | 71 | | -0.700091 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.006450 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006450 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.007830 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.007830 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.008058 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.005448 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.005343 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.005448 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005343 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.008058 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.006819 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.006819 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.004865 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.004865 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.021013 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.021013 | | 5 2 1 3 | 11 5 1 1 | 11 44 | (-) 8525 | 0.004581 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005153 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007212 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007212 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005153 | | 1 2 5 3 | 26 12 1 1 | 140 51 | (-) 10040 | -0.004581 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.006463 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006463 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.010824 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006560 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.013349 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007164 | | 5 6 1 7 | 2 1 3 1 | 58 86 | (+) 16888 | 0.004323 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005071 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.005748 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.006729 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.006712 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007395 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008220 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008220 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006729 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.006712 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.006560 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005071 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.005748 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010824 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008283 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008283 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.008127 | | 6 4 1 2 | 1 2 2 1 | 16 47 | (+) 26532 | 0.004416 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.018342 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005101 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005396 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.004836 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005207 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.004836 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.004336 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005113 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005147 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004484 | | 1 7 6 5 | 11 2 1 2 | 122 97 | (-) 33938 | -0.004336 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005018 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.004406 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005018 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.007859 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.006639 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.004597 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.008127 | | 7 1 1 2 | 1 10 2 1 | 16 55 | (+) 49016 | -0.004416 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.018342 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005101 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005396 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.005207 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.004836 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.004836 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.005113 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.005147 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004484 | | 4 6 6 5 | 3 2 1 2 | 114 97 | (-) 55246 | -0.004336 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | 0.004336 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.004406 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005018 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005018 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.006639 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.005481 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.009285 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.006491 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.006664 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.011322 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.005743 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.006028 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (+) 76281 | -0.004325 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.005898 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.018930 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008429 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.017005 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007395 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008277 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.013349 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.016446 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007164 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.006636 | | 3 5 6 5 | 5 1 1 2 | 75 140 | (+) 76407 | 0.004323 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.007708 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.012742 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007162 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.005743 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.006028 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (+) 79236 | 0.004325 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.005898 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.016446 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.006636 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.007708 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.012742 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007162 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.018930 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008429 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017005 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008277 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005481 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.009285 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.006664 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.011322 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.004305 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1958 % Double Excitation Contribution (+/-): 0.4786 % / 1.3255 % ||T1||/||T2|| : 7.3775 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 | 40 | | 0.696922 | | 7 2 | 1 1 | 25 | | 0.696922 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.028666 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.036298 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.028666 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.036298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198188 Printed all double excitations greater than 0.026864 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.2555784155135257 Iter. 1: Coupled cluster CC3 energy : -199.2707233508919558 Iter. 2: Coupled cluster CC3 energy : -199.2703176797822380 Iter. 3: Coupled cluster CC3 energy : -199.2705703168946911 Iter. 4: Coupled cluster CC3 energy : -199.2706045298322692 Iter. 5: Coupled cluster CC3 energy : -199.2705930827715406 Iter. 6: Coupled cluster CC3 energy : -199.2705943352709710 Iter. 7: Coupled cluster CC3 energy : -199.2705943114421245 Iter. 8: Coupled cluster CC3 energy : -199.2705942276162716 Iter. 9: Coupled cluster CC3 energy : -199.2705942245269455 CC3 energy converged to within 0.10D-07 is -199.270594224527 Final 2-norm of the CC vector function: 5.22501181D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6399123921 Total RSTAR energy: -199.2555784155 Total CC3 energy: -199.2705942245 +--------------------------------------------+ ! 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: 92425 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= 0.989036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8445561491 22.9815418597 2 0.9038740285 24.5956634670 3 0.9872790188 26.8652287024 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.426038075441511 @@ 1 2 -198.366720196022328 @@ 1 3 -198.283315205748522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4320 % Double Excitation Contribution : 4.5680 % ||T1||/||T2|| : 4.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.682398 | | 7 7 | 1 1 | 183 | | 0.682398 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.044949 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.044949 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.051412 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.051412 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.049369 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.049369 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044627 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5404 % Double Excitation Contribution : 6.4596 % ||T1||/||T2|| : 3.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.209419 | | 6 6 | 1 1 | 168 | | 0.652024 | | 7 7 | 1 1 | 183 | | 0.652024 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.078720 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.074258 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.074258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193433 Printed all double excitations greater than 0.050831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5631 % Double Excitation Contribution : 4.4369 % ||T1||/||T2|| : 4.6410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.925283 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.045827 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.054225 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.054225 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | -0.063721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042128 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= 0.987279 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844552 22.981437 2 0.903869 24.595524 3 0.987276 26.865135 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.283318652745947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4320 % Double Excitation Contribution : 4.5680 % ||T1||/||T2|| : 4.5707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.682398 | | 7 7 | 1 1 | 183 | | 0.682398 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.044949 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.044949 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.051412 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.051412 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.049369 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.049369 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044627 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195379 Printed all double excitations greater than 0.042746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5404 % Double Excitation Contribution : 6.4596 % ||T1||/||T2|| : 3.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.209409 | | 6 6 | 1 1 | 168 | | 0.652026 | | 7 7 | 1 1 | 183 | | 0.652026 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.078720 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.074258 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.074258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.193433 Printed all double excitations greater than 0.050831 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5632 % Double Excitation Contribution : 4.4368 % ||T1||/||T2|| : 4.6410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.925286 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.045827 | | 6 1 6 1 | 1 1 1 3 | 168 55 | 14083 | -0.054225 | | 7 1 7 1 | 1 1 1 3 | 183 55 | 16708 | -0.054225 | | 1 5 5 1 | 1 2 2 3 | 142 58 | 56084 | -0.063721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9318 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042128 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= 0.903869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844471 22.979237 2 0.903786 24.593278 Converged root to diff. 0.000083 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.366807860493225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4753 % Double Excitation Contribution : 4.5247 % ||T1||/||T2|| : 4.5936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.682555 | | 7 7 | 1 1 | 183 | | 0.682555 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.044793 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.044793 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.051154 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.051154 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.048504 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.048504 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044554 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195423 Printed all double excitations greater than 0.042543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.5933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6430 % Double Excitation Contribution : 6.3570 % ||T1||/||T2|| : 3.8380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.209264 | | 6 6 | 1 1 | 168 | | 0.652485 | | 7 7 | 1 1 | 183 | | 0.652485 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | 16821 | -0.078187 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | -0.072629 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.072629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.193539 Printed all double excitations greater than 0.050426 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844416 22.977735 Converged root to diff. 0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.426177975969978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5037 % Double Excitation Contribution : 4.4963 % ||T1||/||T2|| : 4.6088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | -0.682660 | | 7 7 | 1 1 | 183 | | 0.682660 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | -0.044683 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | 0.044683 | | 6 6 6 6 | 1 1 1 1 | 168 168 | 14196 | 0.050980 | | 7 7 7 7 | 1 1 1 1 | 183 183 | 16836 | -0.050980 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.047931 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.047931 | | 6 5 2 1 | 1 2 1 3 | 85 58 | 49643 | 0.044505 | | 7 5 3 1 | 1 2 1 3 | 100 58 | 51023 | -0.044505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042409 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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= 0.949701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8051538085 21.9093496304 2 0.8310994884 22.6153674967 3 0.9493678694 25.8336138512 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.465440416056481 @@ 1 2 -198.439494736084924 @@ 1 3 -198.321226355111833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.5164 % / 0.6046 % ||T1||/||T2|| : 9.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.662866 | | 7 7 | 1 1 | 183 | | 0.662866 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6635 % Double Excitation Contribution (+/-): 0.3550 % / 0.9815 % ||T1||/||T2|| : 8.5920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.686675 | | 7 7 | 1 1 | 183 | | -0.686675 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.041094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5661 % Double Excitation Contribution (+/-): 0.4163 % / 1.0176 % ||T1||/||T2|| : 8.2909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.954395 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.028296 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.028296 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | 0.036711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023949 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= 0.949368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.805153 21.909321 2 0.831098 22.615337 3 0.949367 25.833586 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.321227363183681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8790 % Double Excitation Contribution (+/-): 0.5164 % / 0.6046 % ||T1||/||T2|| : 9.3919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.662866 | | 7 7 | 1 1 | 183 | | 0.662866 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.198876 Printed all double excitations greater than 0.021175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6635 % Double Excitation Contribution (+/-): 0.3550 % / 0.9815 % ||T1||/||T2|| : 8.5920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.686675 | | 7 7 | 1 1 | 183 | | -0.686675 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.041094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023121 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.8336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5661 % Double Excitation Contribution (+/-): 0.4163 % / 1.0176 % ||T1||/||T2|| : 8.2909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.954395 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 3 | 168 55 | (-) 14083 | -0.028296 | | 7 1 7 1 | 1 1 1 3 | 183 55 | (-) 16708 | -0.028296 | | 1 5 5 1 | 1 2 2 3 | 142 58 | (-) 56084 | 0.036711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.198561 Printed all double excitations greater than 0.023949 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= 0.831098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804967 21.904272 2 0.830934 22.610871 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= 0.830934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804967 21.904258 2 0.830934 22.610857 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.439660487172574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8869 % Double Excitation Contribution (+/-): 0.5116 % / 0.6015 % ||T1||/||T2|| : 9.4255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.662917 | | 7 7 | 1 1 | 183 | | 0.662917 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6735 % Double Excitation Contribution (+/-): 0.3525 % / 0.9740 % ||T1||/||T2|| : 8.6247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.686728 | | 7 7 | 1 1 | 183 | | -0.686728 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (-) 16821 | -0.040784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.023035 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.804967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.804934 21.903369 Converged root to diff. 0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.465660215877449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8885 % Double Excitation Contribution (+/-): 0.5107 % / 0.6008 % ||T1||/||T2|| : 9.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 168 | | 0.662928 | | 7 7 | 1 1 | 183 | | 0.662928 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 183 168 | (+) 16821 | -0.033382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.198885 Printed all double excitations greater than 0.021085 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.957074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4832971670 13.1511848978 2 0.7185052055 19.5515212039 3 0.9543811595 25.9700324151 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.787297057565866 @@ 2 2 -198.552089019020514 @@ 2 3 -198.316213064981241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2676 % Double Excitation Contribution : 3.7324 % ||T1||/||T2|| : 5.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.859129 | | 5 6 | 2 1 | 112 | | -0.458405 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.059595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1366 % Double Excitation Contribution : 4.8634 % ||T1||/||T2|| : 4.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.444657 | | 5 6 | 2 1 | 112 | | 0.854485 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.045091 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045829 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.075584 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.061799 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.046621 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.062398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6697 % Double Excitation Contribution : 7.3303 % ||T1||/||T2|| : 3.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.944774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.058454 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.062114 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.067476 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.063957 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.122998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054149 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= 0.954381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483295 13.151137 2 0.718502 19.551447 3 0.954377 25.969906 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.316217712364647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2676 % Double Excitation Contribution : 3.7324 % ||T1||/||T2|| : 5.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.859136 | | 5 6 | 2 1 | 112 | | -0.458392 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.059596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1367 % Double Excitation Contribution : 4.8633 % ||T1||/||T2|| : 4.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.444633 | | 5 6 | 2 1 | 112 | | 0.854497 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.045091 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045829 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.075583 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.061799 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.046620 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.062399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6697 % Double Excitation Contribution : 7.3303 % ||T1||/||T2|| : 3.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.944774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 11 8 3 3 | 41 62 | 8947 | 0.058454 | | 5 1 6 1 | 17 8 1 3 | 127 62 | 9033 | -0.062114 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.067476 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.063957 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.122997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054149 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= 0.718502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483271 13.150466 2 0.718478 19.550794 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 -198.552115739005330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3058 % Double Excitation Contribution : 3.6942 % ||T1||/||T2|| : 5.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.859864 | | 5 6 | 2 1 | 112 | | -0.457476 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.059354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2276 % Double Excitation Contribution : 4.7724 % ||T1||/||T2|| : 4.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.443438 | | 5 6 | 2 1 | 112 | | 0.855650 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 13 11 1 2 | 13 150 | 21767 | 0.044245 | | 1 5 2 5 | 11 11 1 2 | 56 150 | 21810 | -0.045310 | | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.074072 | | 6 5 5 5 | 4 11 2 2 | 99 150 | 21853 | -0.060325 | | 8 5 7 5 | 6 10 1 2 | 144 149 | 21752 | 0.045802 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.062236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195169 Printed all double excitations greater than 0.043691 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483268 13.150395 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.787326085731735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3390 % Double Excitation Contribution : 3.6610 % ||T1||/||T2|| : 5.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.860470 | | 5 6 | 2 1 | 112 | | -0.456726 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.059132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038267 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.933084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4292421849 11.6802740130 2 0.6942695436 18.8920352955 3 0.9309922493 25.3335877926 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.841352039604544 @@ 2 2 -198.576324680951558 @@ 2 3 -198.339601975211679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8492 % Double Excitation Contribution (+/-): 0.2853 % / 0.8655 % ||T1||/||T2|| : 9.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.818425 | | 5 6 | 2 1 | 112 | | -0.546823 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.028832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3705 % Double Excitation Contribution (+/-): 0.4367 % / 1.1927 % ||T1||/||T2|| : 7.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.533869 | | 5 6 | 2 1 | 112 | | 0.814751 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029892 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027103 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.033305 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.026433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5529 % Double Excitation Contribution (+/-): 0.6781 % / 1.7690 % ||T1||/||T2|| : 6.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.941162 | | 1 2 | 2 1 | 47 | | -0.200138 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.045652 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.040627 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.031490 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.061344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031287 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= 0.930992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429239 11.680200 2 0.694263 18.891847 3 0.930983 25.333345 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.339610906047170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8492 % Double Excitation Contribution (+/-): 0.2853 % / 0.8655 % ||T1||/||T2|| : 9.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.818434 | | 5 6 | 2 1 | 112 | | -0.546810 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.028833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3705 % Double Excitation Contribution (+/-): 0.4367 % / 1.1927 % ||T1||/||T2|| : 7.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.533850 | | 5 6 | 2 1 | 112 | | 0.814765 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029892 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.027103 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.033305 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.026433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5529 % Double Excitation Contribution (+/-): 0.6781 % / 1.7690 % ||T1||/||T2|| : 6.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.941164 | | 1 2 | 2 1 | 47 | | -0.200137 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 7 12 2 2 | 22 151 | (+) 21922 | 0.045652 | | 2 1 5 5 | 5 11 2 2 | 101 152 | (-) 65509 | -0.040627 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.031489 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.061344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031287 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= 0.694263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429258 11.680714 2 0.694154 18.888882 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= 0.694154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429258 11.680711 2 0.694153 18.888874 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.576440861656636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8606 % Double Excitation Contribution (+/-): 0.2825 % / 0.8569 % ||T1||/||T2|| : 9.3148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.819100 | | 5 6 | 2 1 | 112 | | -0.545942 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.028707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4031 % Double Excitation Contribution (+/-): 0.4272 % / 1.1696 % ||T1||/||T2|| : 7.8500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.532694 | | 5 6 | 2 1 | 112 | | 0.815747 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | (-) 21838 | 0.029213 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (+) 21853 | -0.026389 | | 6 5 5 5 | 4 11 2 2 | 99 150 | (-) 21853 | 0.032544 | | 8 5 7 5 | 6 10 1 2 | 144 149 | (-) 21752 | -0.026007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025273 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429299 11.681830 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.841294846647429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8718 % Double Excitation Contribution (+/-): 0.2798 % / 0.8484 % ||T1||/||T2|| : 9.3613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.819727 | | 5 6 | 2 1 | 112 | | -0.545129 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.028586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021244 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.957074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4832971670 13.1511848978 2 0.7185052055 19.5515212039 3 0.9543811595 25.9700324151 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.787297057565866 @@ 3 2 -198.552089019020514 @@ 3 3 -198.316213064981270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2676 % Double Excitation Contribution : 3.7324 % ||T1||/||T2|| : 5.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.859129 | | 5 7 | 2 1 | 120 | | -0.458405 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.059595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1366 % Double Excitation Contribution : 4.8634 % ||T1||/||T2|| : 4.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.444657 | | 5 7 | 2 1 | 120 | | 0.854485 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045829 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.061799 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.075584 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.045091 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.046621 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.062398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6697 % Double Excitation Contribution : 7.3303 % ||T1||/||T2|| : 3.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.944774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.058454 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.062114 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.067476 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.063957 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.122998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054149 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= 0.954381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483295 13.151137 2 0.718502 19.551447 3 0.954377 25.969906 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.316217712364647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2676 % Double Excitation Contribution : 3.7324 % ||T1||/||T2|| : 5.0786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.859136 | | 5 7 | 2 1 | 120 | | -0.458392 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.059596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196232 Printed all double excitations greater than 0.038639 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1367 % Double Excitation Contribution : 4.8633 % ||T1||/||T2|| : 4.4229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.444633 | | 5 7 | 2 1 | 120 | | 0.854497 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045829 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.061799 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.075583 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.045091 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.046620 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.062399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195076 Printed all double excitations greater than 0.044106 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6697 % Double Excitation Contribution : 7.3303 % ||T1||/||T2|| : 3.5556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.944774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 11 19 2 3 | 26 73 | 10538 | 0.058454 | | 8 1 6 1 | 2 19 1 3 | 112 73 | 10624 | -0.062114 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.067476 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.063957 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.122997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.192530 Printed all double excitations greater than 0.054149 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= 0.718502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483271 13.150466 2 0.718478 19.550794 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 -198.552115739005330 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3058 % Double Excitation Contribution : 3.6942 % ||T1||/||T2|| : 5.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.859864 | | 5 7 | 2 1 | 120 | | -0.457476 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.059354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.196271 Printed all double excitations greater than 0.038441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2276 % Double Excitation Contribution : 4.7724 % ||T1||/||T2|| : 4.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.443438 | | 5 7 | 2 1 | 120 | | 0.855650 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 11 22 2 2 | 26 161 | 23386 | -0.045310 | | 1 5 3 5 | 1 22 1 2 | 54 161 | 23414 | -0.060325 | | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.074072 | | 8 5 6 5 | 4 21 1 2 | 114 160 | 23328 | 0.044245 | | 5 5 7 5 | 11 21 1 2 | 129 160 | 23343 | 0.045802 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.062236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195169 Printed all double excitations greater than 0.043691 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.483271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.483268 13.150395 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.787326085731735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3390 % Double Excitation Contribution : 3.6610 % ||T1||/||T2|| : 5.1298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.860470 | | 5 7 | 2 1 | 120 | | -0.456726 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.059132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038267 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.933084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4292421849 11.6802740130 2 0.6942695436 18.8920352955 3 0.9309922493 25.3335877926 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.841352039604544 @@ 3 2 -198.576324680951558 @@ 3 3 -198.339601975211679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8492 % Double Excitation Contribution (+/-): 0.2853 % / 0.8655 % ||T1||/||T2|| : 9.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.818425 | | 5 7 | 2 1 | 120 | | -0.546823 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.028832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3705 % Double Excitation Contribution (+/-): 0.4367 % / 1.1927 % ||T1||/||T2|| : 7.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.533869 | | 5 7 | 2 1 | 120 | | 0.814751 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.033305 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029892 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.026433 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5529 % Double Excitation Contribution (+/-): 0.6781 % / 1.7690 % ||T1||/||T2|| : 6.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.941162 | | 1 3 | 2 1 | 55 | | -0.200138 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.045652 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.040627 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.031490 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.061344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031287 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= 0.930992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429239 11.680200 2 0.694263 18.891847 3 0.930983 25.333345 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.339610906047199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8492 % Double Excitation Contribution (+/-): 0.2853 % / 0.8655 % ||T1||/||T2|| : 9.2680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.818434 | | 5 7 | 2 1 | 120 | | -0.546810 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.028833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198846 Printed all double excitations greater than 0.021455 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3705 % Double Excitation Contribution (+/-): 0.4367 % / 1.1927 % ||T1||/||T2|| : 7.7698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.533850 | | 5 7 | 2 1 | 120 | | 0.814765 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.033305 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029892 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.026433 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.027103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5529 % Double Excitation Contribution (+/-): 0.6781 % / 1.7690 % ||T1||/||T2|| : 6.3138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.941164 | | 1 3 | 2 1 | 55 | | -0.200137 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 20 22 1 2 | 138 161 | (+) 23498 | 0.045652 | | 3 1 5 5 | 13 22 1 2 | 94 163 | (-) 67108 | -0.040627 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.031489 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.061344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.197538 Printed all double excitations greater than 0.031287 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= 0.694263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429258 11.680714 2 0.694154 18.888882 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= 0.694154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429258 11.680711 2 0.694153 18.888874 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.576440861656636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8606 % Double Excitation Contribution (+/-): 0.2825 % / 0.8569 % ||T1||/||T2|| : 9.3148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.819100 | | 5 7 | 2 1 | 120 | | -0.545942 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.028707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4031 % Double Excitation Contribution (+/-): 0.4272 % / 1.1696 % ||T1||/||T2|| : 7.8500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.532694 | | 5 7 | 2 1 | 120 | | 0.815747 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 22 1 2 | 54 161 | (-) 23414 | 0.032544 | | 1 5 3 5 | 16 22 1 2 | 69 161 | (-) 23429 | 0.029213 | | 5 5 7 5 | 11 21 1 2 | 129 160 | (-) 23343 | -0.026007 | | 4 5 1 6 | 5 16 3 1 | 21 126 | (+) 41283 | 0.026389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198397 Printed all double excitations greater than 0.025273 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.429258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.429299 11.681830 Converged root to diff. -0.000041 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.841294846647429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8718 % Double Excitation Contribution (+/-): 0.2798 % / 0.8484 % ||T1||/||T2|| : 9.3613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.819727 | | 5 7 | 2 1 | 120 | | -0.545129 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.028586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198869 Printed all double excitations greater than 0.021244 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 1.044428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8446144309 22.9831277888 2 0.8463078297 23.0292075131 3 0.9852805246 26.8108469102 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.425979793615767 @@ 4 2 -198.424286394853596 @@ 4 3 -198.285313699900939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6897 % Double Excitation Contribution : 5.3103 % ||T1||/||T2|| : 4.2227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.679735 | | 7 6 | 1 1 | 71 | | 0.679735 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.049788 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.049788 | | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.053079 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.049714 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049714 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.053079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.194617 Printed all double excitations greater than 0.046088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7321 % Double Excitation Contribution : 4.2679 % ||T1||/||T2|| : 4.7361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.682364 | | 7 6 | 1 1 | 71 | | 0.682364 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.047048 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.047048 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.047048 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.047048 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.044494 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.044494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195686 Printed all double excitations greater than 0.041318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2287 % Double Excitation Contribution : 98.7713 % ||T1||/||T2|| : 0.1115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.057025 | | 3 2 | 1 1 | 25 | | -0.057025 | | 6 7 | 1 1 | 86 | | 0.052784 | | 7 6 | 1 1 | 71 | | 0.052784 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.658809 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.470923 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.470922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.022170 Printed all double excitations greater than 0.198767 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= 0.985281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844552 22.981420 2 0.846224 23.026915 3 0.987442 26.869669 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= 0.987442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844555 22.981519 2 0.846228 23.027035 3 0.987364 26.867554 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.283229767000051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7284 % Double Excitation Contribution : 5.2716 % ||T1||/||T2|| : 4.2391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.679878 | | 7 6 | 1 1 | 71 | | 0.679878 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.049173 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.049173 | | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052907 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.049524 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049524 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.052907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.194657 Printed all double excitations greater than 0.045920 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7495 % Double Excitation Contribution : 4.2505 % ||T1||/||T2|| : 4.7462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.682434 | | 7 6 | 1 1 | 71 | | 0.682434 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.046869 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.046869 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.046869 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.046869 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.044443 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.044443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2556 % Double Excitation Contribution : 98.7444 % ||T1||/||T2|| : 0.1128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.058985 | | 3 2 | 1 1 | 25 | | -0.058985 | | 6 7 | 1 1 | 86 | | 0.051876 | | 7 6 | 1 1 | 71 | | 0.051876 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.657172 | | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | 0.471535 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | 0.471535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.022411 Printed all double excitations greater than 0.198740 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= 0.846228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844418 22.977771 2 0.846043 23.022000 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= 0.846043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844417 22.977763 2 0.846043 23.021990 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.424551619003751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8144 % Double Excitation Contribution : 5.1856 % ||T1||/||T2|| : 4.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.680191 | | 7 6 | 1 1 | 71 | | 0.680191 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.047778 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.047778 | | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052513 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.049097 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049097 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.052513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7884 % Double Excitation Contribution : 4.2116 % ||T1||/||T2|| : 4.7691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.682585 | | 7 6 | 1 1 | 71 | | 0.682585 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.046454 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.046454 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | 0.046454 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | 0.046454 | | 8 5 1 1 | 2 21 2 2 | 10 49 | 67142 | -0.044321 | | 3 5 6 1 | 10 22 1 3 | 80 78 | 70112 | 0.044321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.195743 Printed all double excitations greater than 0.041044 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844415 22.977695 Converged root to diff. 0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.426179460973202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8144 % Double Excitation Contribution : 5.1856 % ||T1||/||T2|| : 4.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.680191 | | 7 6 | 1 1 | 71 | | 0.680191 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 2 9 1 1 | 112 119 | 17340 | -0.047778 | | 8 5 6 6 | 1 10 1 1 | 111 120 | 17485 | -0.047778 | | 8 5 5 5 | 4 1 1 2 | 58 140 | 35274 | -0.052513 | | 7 5 6 5 | 3 1 1 2 | 73 140 | 35289 | -0.049097 | | 4 6 1 6 | 5 3 2 1 | 13 170 | 38229 | -0.049097 | | 3 6 2 6 | 4 3 1 1 | 28 170 | 38244 | -0.052513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194745 Printed all double excitations greater than 0.045544 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 1.037760 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8312294002 22.6189025745 2 0.8450119817 22.9939456965 3 0.9435395930 25.6750183818 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.439364824363849 @@ 4 2 -198.425582242809753 @@ 4 3 -198.327054631550482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6554 % Double Excitation Contribution (+/-): 0.3570 % / 0.9876 % ||T1||/||T2|| : 8.5657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.686643 | | 7 6 | 1 1 | 71 | | 0.686643 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005603 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005272 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005513 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004997 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005603 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005513 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004997 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005272 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004713 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005807 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005540 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005540 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004713 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005807 | | 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | -0.004805 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006771 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004867 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006771 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004867 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005618 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006485 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012594 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004864 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007204 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009688 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013936 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007251 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009264 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005600 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007304 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.022239 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009462 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.006361 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018225 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008672 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008390 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.019126 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007870 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.008031 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013685 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016359 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007208 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007142 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007251 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009264 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005600 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007304 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.019126 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.008031 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007870 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013685 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016359 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007208 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007142 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.022239 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009462 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.006361 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018225 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008672 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008390 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005618 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006485 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012594 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009688 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013936 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004864 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007204 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008560 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.008407 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019396 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.022139 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005206 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006957 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011546 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008565 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008308 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006777 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011546 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008565 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008308 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006777 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008498 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006927 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006206 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.006463 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007749 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006812 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006463 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007749 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.008560 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.008407 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019396 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022139 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005206 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006957 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006812 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008498 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006927 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006206 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005859 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.004638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1389 % Double Excitation Contribution (+/-): 0.3801 % / 1.4811 % ||T1||/||T2|| : 7.2616 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.691127 | | 7 6 | 1 1 | 71 | | 0.691127 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.030126 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.034028 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.034028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.198130 Printed all double excitations greater than 0.027284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9236 % Double Excitation Contribution (+/-): 1.5672 % / 92.5091 % ||T1||/||T2|| : 0.2509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.074141 | | 3 2 | 1 1 | 25 | | -0.074141 | | 6 7 | 1 1 | 86 | | -0.154422 | | 7 6 | 1 1 | 71 | | 0.154422 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.651790 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.456364 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.456364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.048677 Printed all double excitations greater than 0.193986 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= 0.943540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831087 22.615031 2 0.844924 22.991558 3 0.947252 25.776037 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= 0.947252 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831100 22.615375 2 0.844936 22.991874 3 0.947110 25.772174 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= 0.947110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.831099 22.615362 2 0.844935 22.991862 3 0.947115 25.772321 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 -198.323478815375665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6639 % Double Excitation Contribution (+/-): 0.3549 % / 0.9813 % ||T1||/||T2|| : 8.5933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.686688 | | 7 6 | 1 1 | 71 | | 0.686688 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005596 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005263 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005489 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004988 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005596 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005489 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004988 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005263 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004698 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005793 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005532 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005532 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004698 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005793 | | 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | -0.004790 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006757 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004862 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006757 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004862 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005605 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006459 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012554 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004851 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007191 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009623 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013861 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007215 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009221 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005596 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007298 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.022101 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009454 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.006326 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018132 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008658 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008385 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.018995 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007860 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.008024 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013589 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016267 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007200 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007137 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007215 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009221 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005596 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007298 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018995 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.008024 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007860 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013589 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016267 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007200 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007137 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.022101 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009454 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.006326 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018132 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008658 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008385 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005605 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006459 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012554 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009623 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013861 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004851 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007191 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008539 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.008387 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019356 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.022097 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005208 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006957 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011488 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008550 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008303 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006753 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011488 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008550 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008303 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006753 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008446 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006913 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006203 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.006454 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007742 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006790 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006454 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007742 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.008539 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.008387 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019356 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022097 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005208 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006957 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006790 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008446 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006913 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006203 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005821 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.004624 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1729 % Double Excitation Contribution (+/-): 0.3777 % / 1.4494 % ||T1||/||T2|| : 7.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.691249 | | 7 6 | 1 1 | 71 | | 0.691249 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.028727 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.033021 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.033021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027034 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6926 % Double Excitation Contribution (+/-): 1.5622 % / 92.7452 % ||T1||/||T2|| : 0.2457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.075600 | | 3 2 | 1 1 | 25 | | -0.075600 | | 6 7 | 1 1 | 86 | | -0.149881 | | 7 6 | 1 1 | 71 | | 0.149881 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.650187 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | 0.458143 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | 0.458143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.047718 Printed all double excitations greater than 0.194224 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= 0.844935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830953 22.611369 2 0.844842 22.989313 Converged root to diff. 0.000094 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.425752508758450 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6723 % Double Excitation Contribution (+/-): 0.3528 % / 0.9749 % ||T1||/||T2|| : 8.6210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.686728 | | 7 6 | 1 1 | 71 | | 0.686728 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005589 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005254 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005467 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004979 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005589 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005467 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004979 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005254 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004685 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005779 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005524 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005524 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004685 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005779 | | 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | -0.004774 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006743 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004855 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006743 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004855 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005592 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006434 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012515 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004839 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007178 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009558 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013786 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007181 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009180 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005591 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007292 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021960 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009445 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.006290 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018040 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008645 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008379 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.018860 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007852 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.008016 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013495 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016176 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007191 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007132 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007181 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009180 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005591 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007292 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018860 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.008016 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007852 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013495 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016176 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007191 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007132 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.021960 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009445 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.006290 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018040 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008645 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008379 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005592 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006434 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012515 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009558 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013786 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004839 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007178 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008516 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.008366 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019315 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.022054 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005208 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006956 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011432 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008534 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008296 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006733 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011432 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008534 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008296 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006733 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008395 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006899 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006198 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.006445 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007736 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006769 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006445 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007736 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.008516 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.008366 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019315 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022054 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005208 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006956 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006769 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008395 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006899 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006198 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005783 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.004609 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2061 % Double Excitation Contribution (+/-): 0.3754 % / 1.4185 % ||T1||/||T2|| : 7.3990 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | -0.691363 | | 7 6 | 1 1 | 71 | | 0.691363 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.027348 | | 8 5 6 6 | 2 9 1 1 | 112 119 | (-) 17340 | -0.032009 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (-) 17485 | -0.032009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198198 Printed all double excitations greater than 0.026787 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.830953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830938 22.610968 Converged root to diff. 0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.439656398159769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6110 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6735 % Double Excitation Contribution (+/-): 0.3525 % / 0.9740 % ||T1||/||T2|| : 8.6246 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.686733 | | 7 6 | 1 1 | 71 | | 0.686733 | +-----------------------------------------------------------------------------+ | 7 2 5 1 | 1 2 2 3 | 96 32 | (-) 4622 | 0.005587 | | 7 1 5 2 | 1 1 2 1 | 96 46 | (-) 6666 | 0.005253 | | 7 1 5 2 | 1 9 2 1 | 96 54 | (+) 7834 | 0.005464 | | 7 1 5 2 | 1 11 2 1 | 96 56 | (-) 8126 | 0.004978 | | 3 6 1 5 | 2 1 3 2 | 32 96 | (-) 13902 | -0.005587 | | 4 6 2 5 | 1 1 1 2 | 46 96 | (+) 13916 | 0.005464 | | 4 6 2 5 | 3 1 1 2 | 48 96 | (-) 13918 | 0.004978 | | 1 6 3 5 | 20 1 1 2 | 73 96 | (-) 13943 | -0.005253 | | 8 6 6 5 | 1 1 1 2 | 111 96 | (-) 13981 | 0.004683 | | 8 6 6 5 | 2 1 1 2 | 112 96 | (-) 13982 | -0.005777 | | 5 6 7 5 | 21 1 1 2 | 139 96 | (-) 14009 | -0.005523 | | 7 5 5 6 | 1 1 2 1 | 96 111 | (-) 16156 | 0.005523 | | 7 5 5 6 | 1 9 2 1 | 96 119 | (-) 17324 | -0.004683 | | 7 5 5 6 | 1 10 2 1 | 96 120 | (-) 17470 | 0.005777 | | 8 5 6 6 | 1 12 1 1 | 111 122 | (+) 17777 | -0.004773 | | 4 1 1 1 | 8 25 1 2 | 8 52 | (+) 26424 | -0.006741 | | 4 1 1 1 | 5 27 1 2 | 5 54 | (+) 26621 | 0.004854 | | 2 1 3 1 | 9 27 1 3 | 48 81 | (+) 29364 | -0.006741 | | 2 2 3 2 | 6 2 1 1 | 45 83 | (+) 29561 | 0.004854 | | 4 5 1 5 | 2 28 3 1 | 18 139 | (-) 35134 | 0.005591 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (+) 35246 | -0.006431 | | 3 5 2 5 | 6 1 1 2 | 30 140 | (-) 35246 | 0.012510 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (+) 35248 | 0.004838 | | 3 5 2 5 | 8 1 1 2 | 32 140 | (-) 35248 | -0.007176 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (+) 35161 | -0.009551 | | 2 5 3 5 | 6 28 1 1 | 45 139 | (-) 35161 | 0.013777 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (+) 35162 | -0.007178 | | 2 5 3 5 | 7 28 1 1 | 46 139 | (-) 35162 | 0.009176 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (+) 35165 | 0.005590 | | 2 5 3 5 | 10 28 1 1 | 49 139 | (-) 35165 | -0.007290 | | 8 5 5 5 | 4 1 1 2 | 58 140 | (-) 35274 | 0.021943 | | 8 5 5 5 | 5 1 1 2 | 59 140 | (-) 35275 | 0.009442 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (+) 35188 | 0.006287 | | 7 5 6 5 | 2 28 1 1 | 72 139 | (-) 35188 | -0.018030 | | 7 5 6 5 | 3 28 1 1 | 73 139 | (+) 35189 | -0.008643 | | 7 5 6 5 | 4 28 1 1 | 74 139 | (-) 35190 | 0.008377 | | 7 5 6 5 | 3 1 1 2 | 73 140 | (-) 35289 | 0.018844 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (+) 35290 | -0.007850 | | 7 5 6 5 | 4 1 1 2 | 74 140 | (-) 35290 | 0.008014 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (+) 35203 | 0.013485 | | 6 5 7 5 | 2 28 1 1 | 87 139 | (-) 35203 | -0.016166 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (+) 35205 | -0.007189 | | 6 5 7 5 | 4 28 1 1 | 89 139 | (-) 35205 | 0.007130 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (+) 38117 | -0.007178 | | 4 6 1 6 | 1 2 1 1 | 1 169 | (-) 38117 | 0.009176 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (+) 38120 | 0.005590 | | 4 6 1 6 | 4 2 1 1 | 4 169 | (-) 38120 | -0.007290 | | 4 6 1 6 | 5 3 2 1 | 13 170 | (-) 38229 | 0.018844 | | 4 6 1 6 | 6 3 2 1 | 14 170 | (-) 38230 | 0.008014 | | 4 6 1 6 | 2 5 2 1 | 10 172 | (+) 38426 | 0.007850 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (+) 38143 | 0.013485 | | 3 6 2 6 | 3 2 1 1 | 27 169 | (-) 38143 | -0.016166 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (+) 38145 | -0.007189 | | 3 6 2 6 | 5 2 1 1 | 29 169 | (-) 38145 | 0.007130 | | 3 6 2 6 | 4 3 1 1 | 28 170 | (-) 38244 | 0.021943 | | 3 6 2 6 | 5 3 1 1 | 29 170 | (-) 38245 | 0.009442 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (+) 38158 | 0.006287 | | 2 6 3 6 | 3 2 1 1 | 42 169 | (-) 38158 | -0.018030 | | 2 6 3 6 | 4 2 1 1 | 43 169 | (+) 38159 | -0.008643 | | 2 6 3 6 | 5 2 1 1 | 44 169 | (-) 38160 | 0.008377 | | 7 6 6 6 | 3 1 1 1 | 73 168 | (-) 38089 | 0.005591 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (+) 38201 | -0.006431 | | 7 6 6 6 | 15 2 1 1 | 85 169 | (-) 38201 | 0.012510 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (+) 38116 | -0.009551 | | 6 6 7 6 | 15 1 1 1 | 100 168 | (-) 38116 | 0.013777 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (+) 38203 | 0.004838 | | 6 6 7 6 | 2 2 1 1 | 87 169 | (-) 38203 | -0.007176 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.008513 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.008363 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (+) 67142 | -0.019309 | | 8 5 1 1 | 2 21 2 2 | 10 49 | (-) 67142 | 0.022048 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (+) 67145 | 0.005207 | | 8 5 1 1 | 5 21 2 2 | 13 49 | (-) 67145 | -0.006955 | | 8 5 1 1 | 5 22 3 2 | 21 50 | (-) 67253 | -0.011426 | | 8 5 1 1 | 6 22 3 2 | 22 50 | (-) 67254 | -0.008531 | | 8 5 1 1 | 7 22 3 2 | 23 50 | (-) 67255 | 0.008294 | | 8 5 1 1 | 6 23 3 3 | 22 79 | (-) 70154 | 0.006731 | | 8 5 1 1 | 6 24 1 3 | 6 80 | (-) 70238 | -0.011426 | | 8 5 1 1 | 7 24 1 3 | 7 80 | (-) 70239 | -0.008531 | | 8 5 1 1 | 8 24 1 3 | 8 80 | (-) 70240 | 0.008294 | | 7 5 2 1 | 13 21 1 2 | 37 49 | (-) 67169 | 0.006731 | | 7 5 2 1 | 12 22 1 2 | 36 50 | (-) 67268 | -0.008390 | | 7 5 2 1 | 13 22 1 2 | 37 50 | (-) 67269 | -0.006897 | | 7 5 2 1 | 14 22 1 2 | 38 50 | (-) 67270 | 0.006196 | | 6 5 3 1 | 12 22 1 3 | 51 78 | (-) 70083 | 0.006443 | | 6 5 3 1 | 13 22 1 3 | 52 78 | (-) 70084 | -0.007734 | | 4 5 5 1 | 2 23 2 3 | 64 79 | (-) 70196 | 0.006767 | | 3 5 6 1 | 11 20 1 2 | 81 48 | (-) 67113 | 0.006443 | | 3 5 6 1 | 12 20 1 2 | 82 48 | (-) 67114 | -0.007734 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.008513 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.008363 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (+) 70112 | -0.019309 | | 3 5 6 1 | 10 22 1 3 | 80 78 | (-) 70112 | 0.022048 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (+) 70115 | 0.005207 | | 3 5 6 1 | 13 22 1 3 | 83 78 | (-) 70115 | -0.006955 | | 2 5 7 1 | 9 21 1 2 | 94 49 | (-) 67226 | 0.006767 | | 2 5 7 1 | 6 23 1 3 | 91 79 | (-) 70223 | -0.008390 | | 2 5 7 1 | 7 23 1 3 | 92 79 | (-) 70224 | -0.006897 | | 2 5 7 1 | 8 23 1 3 | 93 79 | (-) 70225 | 0.006196 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.005777 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.005777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.198669 Printed all double excitations greater than 0.004607 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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= 0.896539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6861444266 18.6709396156 2 0.7095968072 19.3091113541 3 0.8945649079 24.3423494108 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.584449797930489 @@ 5 2 -198.560997417354940 @@ 5 3 -198.376029316583299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5828 % Double Excitation Contribution : 4.4172 % ||T1||/||T2|| : 4.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.688588 | | 3 7 | 1 1 | 184 | | -0.688588 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046314 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046314 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.064120 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050761 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.064120 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1944 % Double Excitation Contribution : 4.8056 % ||T1||/||T2|| : 4.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.669817 | | 3 7 | 1 1 | 184 | | 0.669817 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.047576 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047576 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.062732 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.048003 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.048101 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.048003 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.062732 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.048101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4639 % Double Excitation Contribution : 4.5361 % ||T1||/||T2|| : 4.5875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.922965 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.086130 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.057874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042596 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= 0.894565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686140 18.670827 2 0.709592 19.308969 3 0.894563 24.342303 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.376031028210235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5828 % Double Excitation Contribution : 4.4172 % ||T1||/||T2|| : 4.6518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.688588 | | 3 7 | 1 1 | 184 | | -0.688588 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046314 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046314 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.064120 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050761 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.064120 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.195533 Printed all double excitations greater than 0.042034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1944 % Double Excitation Contribution : 4.8056 % ||T1||/||T2|| : 4.4507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.669818 | | 3 7 | 1 1 | 184 | | 0.669818 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.047576 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047576 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.062732 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.048003 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.048101 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.048003 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.062732 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.048101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195135 Printed all double excitations greater than 0.043843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4639 % Double Excitation Contribution : 4.5361 % ||T1||/||T2|| : 4.5875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.922965 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | 11369 | -0.086130 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.057874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.195411 Printed all double excitations greater than 0.042596 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= 0.709592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685907 18.664485 2 0.709289 19.300724 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= 0.709289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685907 18.664470 2 0.709288 19.300705 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.561306348968827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6370 % Double Excitation Contribution : 4.3630 % ||T1||/||T2|| : 4.6819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.688787 | | 3 7 | 1 1 | 184 | | -0.688787 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046130 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046130 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.063545 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050282 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.063545 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195588 Printed all double excitations greater than 0.041776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2605 % Double Excitation Contribution : 4.7395 % ||T1||/||T2|| : 4.4832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.670169 | | 3 7 | 1 1 | 184 | | 0.670169 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.047380 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | -0.047380 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.062107 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.047391 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.047592 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.047391 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.062107 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | -0.047592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.195203 Printed all double excitations greater than 0.043541 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685882 18.663803 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.584712081592158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6430 % Double Excitation Contribution : 4.3570 % ||T1||/||T2|| : 4.6852 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.688810 | | 3 7 | 1 1 | 184 | | -0.688810 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | 11311 | -0.046108 | | 5 1 1 1 | 12 4 2 3 | 40 58 | 11326 | 0.046108 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.063476 | | 3 6 7 6 | 15 1 1 1 | 198 168 | 33264 | -0.050238 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.063476 | | 3 7 7 7 | 15 1 1 1 | 198 183 | 36234 | 0.050238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195594 Printed all double excitations greater than 0.041747 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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= 0.781638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6533983583 17.7798737698 2 0.6745332998 18.3549847829 3 0.7816540584 21.2698889020 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.617195866229707 @@ 5 2 -198.596060924741209 @@ 5 3 -198.488940166142470 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7348 % Double Excitation Contribution (+/-): 0.4430 % / 0.8222 % ||T1||/||T2|| : 8.8340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.692789 | | 3 7 | 1 1 | 184 | | 0.692789 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022731 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.022731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5984 % Double Excitation Contribution (+/-): 0.3855 % / 1.0161 % ||T1||/||T2|| : 8.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.697782 | | 3 7 | 1 1 | 184 | | 0.697782 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.024891 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.024891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0424 % Double Excitation Contribution (+/-): 0.2372 % / 0.7204 % ||T1||/||T2|| : 10.1699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.796277 | | 5 1 | 2 3 | 58 | | -0.580528 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.021050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019572 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= 0.781654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653398 17.779875 2 0.674533 18.354986 3 0.781654 21.269889 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.488940159706516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7348 % Double Excitation Contribution (+/-): 0.4430 % / 0.8222 % ||T1||/||T2|| : 8.8340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.692789 | | 3 7 | 1 1 | 184 | | 0.692789 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022731 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.022731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198731 Printed all double excitations greater than 0.022496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5984 % Double Excitation Contribution (+/-): 0.3855 % / 1.0161 % ||T1||/||T2|| : 8.3873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.697782 | | 3 7 | 1 1 | 184 | | 0.697782 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.024891 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.024891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023678 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0424 % Double Excitation Contribution (+/-): 0.2372 % / 0.7204 % ||T1||/||T2|| : 10.1699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.796277 | | 5 1 | 2 3 | 58 | | -0.580528 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.021050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019572 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= 0.674533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653232 17.775351 2 0.674386 18.350969 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= 0.674386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653232 17.775338 2 0.674385 18.350956 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 -198.596208993140891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7432 % Double Excitation Contribution (+/-): 0.4397 % / 0.8171 % ||T1||/||T2|| : 8.8638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.692823 | | 3 7 | 1 1 | 184 | | 0.692823 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022685 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.022685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6080 % Double Excitation Contribution (+/-): 0.3828 % / 1.0092 % ||T1||/||T2|| : 8.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.697820 | | 3 7 | 1 1 | 184 | | 0.697820 | +-----------------------------------------------------------------------------+ | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.024732 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.024732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.023597 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.653232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653207 17.774663 Converged root to diff. 0.000025 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.617387373630351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7448 % Double Excitation Contribution (+/-): 0.4391 % / 0.8161 % ||T1||/||T2|| : 8.8694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.692830 | | 3 7 | 1 1 | 184 | | 0.692830 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.022676 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.022676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198741 Printed all double excitations greater than 0.022408 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.834769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5919392910 16.1074874752 2 0.7651385952 20.8204802877 3 0.8311731219 22.6173711652 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.678654933569334 @@ 6 2 -198.505455629333170 @@ 6 3 -198.439421102618326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3362 % Double Excitation Contribution : 4.6638 % ||T1||/||T2|| : 4.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.960791 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.064173 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.047415 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.055296 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.051939 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.045417 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.071345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8069 % Double Excitation Contribution : 5.1931 % ||T1||/||T2|| : 4.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.930226 | | 5 2 | 1 1 | 46 | | 0.237495 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.059411 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.069774 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.057000 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.051025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194738 Printed all double excitations greater than 0.045577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5207 % Double Excitation Contribution : 7.4793 % ||T1||/||T2|| : 3.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.226138 | | 5 2 | 1 1 | 46 | | 0.791335 | | 5 2 | 2 1 | 47 | | -0.481010 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.111639 | | 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.063664 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.069125 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.078532 | | 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.059655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054697 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= 0.831173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591932 16.107283 2 0.765132 20.820290 3 0.831173 22.617376 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.439420917493408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3362 % Double Excitation Contribution : 4.6638 % ||T1||/||T2|| : 4.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.960790 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.064173 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.047415 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.055296 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.051939 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.045417 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.071345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8069 % Double Excitation Contribution : 5.1931 % ||T1||/||T2|| : 4.2728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.930234 | | 5 2 | 1 1 | 46 | | 0.237466 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.059411 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.069774 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.057001 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.051025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194738 Printed all double excitations greater than 0.045577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5206 % Double Excitation Contribution : 7.4794 % ||T1||/||T2|| : 3.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.226102 | | 5 2 | 1 1 | 46 | | 0.791344 | | 5 2 | 2 1 | 47 | | -0.481011 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.111639 | | 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.063665 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.069124 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.078533 | | 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.059657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054697 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= 0.765132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591850 16.105068 2 0.765062 20.818386 Converged root to diff. 0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.505532594989063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3584 % Double Excitation Contribution : 4.6416 % ||T1||/||T2|| : 4.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.960900 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.064075 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.047250 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.054995 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.051743 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.045212 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8340 % Double Excitation Contribution : 5.1660 % ||T1||/||T2|| : 4.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.930393 | | 5 2 | 1 1 | 46 | | 0.237377 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.059335 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.069491 | | 5 5 2 5 | 10 14 1 2 | 55 153 | 51155 | -0.056715 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045458 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591653 16.099706 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591653 16.099697 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 -198.678941237418059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4095 % Double Excitation Contribution : 4.5905 % ||T1||/||T2|| : 4.5589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.961158 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.063845 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.046870 | | 6 5 1 5 | 4 13 1 2 | 4 152 | 50958 | -0.054304 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.051292 | | 5 5 2 5 | 19 12 1 2 | 64 151 | 50872 | 0.044742 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.070313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042851 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.790671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5789913354 15.7551556829 2 0.7607552384 20.7012030811 3 0.7881353040 21.4462525662 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.691602889086539 @@ 6 2 -198.509838986155643 @@ 6 3 -198.482458920542143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5379 % Double Excitation Contribution (+/-): 0.4173 % / 1.0449 % ||T1||/||T2|| : 8.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.977093 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.032368 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.028117 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.028259 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.028023 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.031581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3910 % Double Excitation Contribution (+/-): 0.3848 % / 1.2241 % ||T1||/||T2|| : 7.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.895385 | | 5 2 | 1 1 | 46 | | 0.380308 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.029307 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031193 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0352 % Double Excitation Contribution (+/-): 0.4356 % / 1.5291 % ||T1||/||T2|| : 7.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.385461 | | 5 2 | 1 1 | 46 | | 0.712703 | | 5 2 | 2 1 | 47 | | -0.544037 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.051206 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.029910 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.028219 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.033660 | | 6 5 2 6 | 4 15 1 1 | 88 125 | (-) 24640 | -0.029385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028034 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= 0.788135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578982 15.754895 2 0.760746 20.700961 3 0.788131 21.446135 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.482463252637388 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5379 % Double Excitation Contribution (+/-): 0.4173 % / 1.0449 % ||T1||/||T2|| : 8.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.977093 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.032368 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.028117 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.028259 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.028023 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.031581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3910 % Double Excitation Contribution (+/-): 0.3848 % / 1.2241 % ||T1||/||T2|| : 7.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.895417 | | 5 2 | 1 1 | 46 | | 0.380251 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.029308 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031195 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0352 % Double Excitation Contribution (+/-): 0.4356 % / 1.5292 % ||T1||/||T2|| : 7.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.385391 | | 5 2 | 1 1 | 46 | | 0.712732 | | 5 2 | 2 1 | 47 | | -0.544049 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.051206 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.029909 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.028219 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.033661 | | 6 5 2 6 | 4 15 1 1 | 88 125 | (-) 24640 | -0.029386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028034 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= 0.760746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578949 15.754015 2 0.760724 20.700361 Converged root to diff. 0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.509869927708394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5407 % Double Excitation Contribution (+/-): 0.4165 % / 1.0429 % ||T1||/||T2|| : 8.2173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.977111 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.032347 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.028096 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.028208 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.027983 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.031529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3942 % Double Excitation Contribution (+/-): 0.3840 % / 1.2217 % ||T1||/||T2|| : 7.8279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | 0.895444 | | 5 2 | 1 1 | 46 | | 0.380233 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | (-) 8369 | -0.029291 | | 6 5 1 5 | 10 14 3 2 | 40 153 | (-) 51140 | 0.031145 | | 5 5 2 5 | 10 14 1 2 | 55 153 | (-) 51155 | 0.027243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025344 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578697 15.747146 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578696 15.747123 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.691898078883838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5581 % Double Excitation Contribution (+/-): 0.4115 % / 1.0304 % ||T1||/||T2|| : 8.2677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.977192 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | (-) 8368 | -0.032224 | | 5 1 2 1 | 20 9 1 3 | 65 63 | (+) 38025 | 0.027976 | | 6 5 1 5 | 4 13 1 2 | 4 152 | (-) 50958 | 0.027837 | | 5 5 2 5 | 4 12 1 2 | 49 151 | (-) 50857 | -0.027713 | | 1 5 6 5 | 24 12 1 2 | 135 151 | (-) 50943 | 0.031153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024016 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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= 0.834769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5919392910 16.1074874752 2 0.7651385952 20.8204802877 3 0.8311731219 22.6173711652 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.678654933569334 @@ 7 2 -198.505455629333198 @@ 7 3 -198.439421102618326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3362 % Double Excitation Contribution : 4.6638 % ||T1||/||T2|| : 4.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.960791 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.064173 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.047415 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.045417 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.051939 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.055296 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.071345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8069 % Double Excitation Contribution : 5.1931 % ||T1||/||T2|| : 4.2727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.930226 | | 5 3 | 1 1 | 54 | | 0.237495 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.059411 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.057000 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.069774 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.051025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194738 Printed all double excitations greater than 0.045577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5207 % Double Excitation Contribution : 7.4793 % ||T1||/||T2|| : 3.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.226138 | | 5 3 | 1 1 | 54 | | 0.791335 | | 5 3 | 2 1 | 55 | | -0.481010 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.111639 | | 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.063664 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.069125 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.078532 | | 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.059655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054697 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= 0.831173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591932 16.107283 2 0.765132 20.820290 3 0.831173 22.617376 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.439420917493408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3362 % Double Excitation Contribution : 4.6638 % ||T1||/||T2|| : 4.5212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.960790 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.064173 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.047415 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.045417 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.051939 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.055296 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.071345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195280 Printed all double excitations greater than 0.043192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8069 % Double Excitation Contribution : 5.1931 % ||T1||/||T2|| : 4.2728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.930234 | | 5 3 | 1 1 | 54 | | 0.237466 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.059411 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.057001 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.069774 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.051025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194738 Printed all double excitations greater than 0.045577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5206 % Double Excitation Contribution : 7.4794 % ||T1||/||T2|| : 3.5171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.226102 | | 5 3 | 1 1 | 54 | | 0.791344 | | 5 3 | 2 1 | 55 | | -0.481011 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.111639 | | 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.063665 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.069124 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.078533 | | 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.059657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.192375 Printed all double excitations greater than 0.054697 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= 0.765132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591850 16.105068 2 0.765062 20.818386 Converged root to diff. 0.000070 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.505532594989063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3584 % Double Excitation Contribution : 4.6416 % ||T1||/||T2|| : 4.5326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.960900 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.064075 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.047250 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.045212 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.051743 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.054995 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.071032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195303 Printed all double excitations greater than 0.043089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8340 % Double Excitation Contribution : 5.1660 % ||T1||/||T2|| : 4.2845 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.930393 | | 5 3 | 1 1 | 54 | | 0.237377 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.059335 | | 7 5 1 5 | 10 25 1 2 | 10 164 | 67316 | -0.056715 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.069491 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.050839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045458 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591653 16.099706 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.591653 16.099697 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 -198.678941237418059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4095 % Double Excitation Contribution : 4.5905 % ||T1||/||T2|| : 4.5589 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.961158 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.063845 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.046870 | | 7 5 1 5 | 4 23 2 2 | 19 162 | 67033 | 0.044742 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.051292 | | 3 5 5 5 | 9 23 2 2 | 105 162 | 67119 | -0.054304 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.070313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195356 Printed all double excitations greater than 0.042851 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.790671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5789913354 15.7551556829 2 0.7607552384 20.7012030811 3 0.7881353040 21.4462525662 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.691602889086539 @@ 7 2 -198.509838986155643 @@ 7 3 -198.482458920542143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5379 % Double Excitation Contribution (+/-): 0.4173 % / 1.0449 % ||T1||/||T2|| : 8.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.977093 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.032368 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.028117 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.028023 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.028259 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.031581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3910 % Double Excitation Contribution (+/-): 0.3848 % / 1.2241 % ||T1||/||T2|| : 7.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.895385 | | 5 3 | 1 1 | 54 | | 0.380308 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.029307 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027289 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0352 % Double Excitation Contribution (+/-): 0.4356 % / 1.5291 % ||T1||/||T2|| : 7.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.385461 | | 5 3 | 1 1 | 54 | | 0.712703 | | 5 3 | 2 1 | 55 | | -0.544037 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.051206 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.029910 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.028219 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.033660 | | 7 5 3 7 | 9 18 1 1 | 108 136 | (-) 26838 | -0.029385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028034 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= 0.788135 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578982 15.754895 2 0.760746 20.700961 3 0.788131 21.446135 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.482463252637416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5379 % Double Excitation Contribution (+/-): 0.4173 % / 1.0449 % ||T1||/||T2|| : 8.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.977093 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.032368 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.028117 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.028023 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.028259 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.031581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3910 % Double Excitation Contribution (+/-): 0.3848 % / 1.2241 % ||T1||/||T2|| : 7.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.895417 | | 5 3 | 1 1 | 54 | | 0.380251 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.029308 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027290 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025369 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0352 % Double Excitation Contribution (+/-): 0.4356 % / 1.5292 % ||T1||/||T2|| : 7.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.385391 | | 5 3 | 1 1 | 54 | | 0.712732 | | 5 3 | 2 1 | 55 | | -0.544049 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.051206 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.029909 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.028219 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.033661 | | 7 5 3 7 | 9 18 1 1 | 108 136 | (-) 26838 | -0.029386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198025 Printed all double excitations greater than 0.028034 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= 0.760746 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578949 15.754015 2 0.760724 20.700361 Converged root to diff. 0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.509869927708394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5407 % Double Excitation Contribution (+/-): 0.4165 % / 1.0429 % ||T1||/||T2|| : 8.2173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.977111 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.032347 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.028096 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.027983 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.028208 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.031529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198535 Printed all double excitations greater than 0.024161 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3942 % Double Excitation Contribution (+/-): 0.3840 % / 1.2217 % ||T1||/||T2|| : 7.8279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | 0.895444 | | 5 3 | 1 1 | 54 | | 0.380233 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | (-) 8377 | -0.029291 | | 7 5 1 5 | 10 25 1 2 | 10 164 | (-) 67316 | 0.027243 | | 7 5 1 5 | 10 25 2 2 | 25 164 | (-) 67331 | 0.031145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.198388 Printed all double excitations greater than 0.025344 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578697 15.747146 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578696 15.747123 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.691898078883838 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5581 % Double Excitation Contribution (+/-): 0.4115 % / 1.0304 % ||T1||/||T2|| : 8.2677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.977192 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | (-) 8376 | -0.032224 | | 7 1 1 1 | 5 20 3 3 | 35 74 | (+) 54201 | 0.027976 | | 7 5 1 5 | 4 23 3 2 | 34 162 | (-) 67048 | -0.027713 | | 3 5 5 5 | 9 23 2 2 | 105 162 | (-) 67119 | 0.027837 | | 1 5 7 5 | 1 23 1 2 | 120 162 | (-) 67134 | 0.031153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024016 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 1.205687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6866370532 18.6843446671 2 0.6898834033 18.7726823460 3 1.0917652375 29.7084433445 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.583957171340131 @@ 8 2 -198.580710821274721 @@ 8 3 -198.178828987033057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4762 % Double Excitation Contribution : 4.5238 % ||T1||/||T2|| : 4.5941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.688195 | | 3 6 | 1 1 | 71 | | 0.688195 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046659 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046659 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.048285 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.048285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042538 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6316 % Double Excitation Contribution : 4.3684 % ||T1||/||T2|| : 4.6789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.688578 | | 3 6 | 1 1 | 71 | | -0.688578 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046602 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046602 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.047842 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.047842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0562 % Double Excitation Contribution : 99.9438 % ||T1||/||T2|| : 0.0237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.013114 | | 2 7 | 3 1 | 88 | | 0.006322 | | 3 6 | 1 1 | 71 | | 0.013114 | | 3 6 | 3 1 | 73 | | 0.006322 | | 6 3 | 1 1 | 40 | | 0.006106 | | 7 2 | 1 1 | 25 | | 0.006106 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.485325 | | 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.457626 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.485313 | | 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.457616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.004741 Printed all double excitations greater than 0.199944 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= 1.091765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686438 18.678937 2 0.689677 18.767062 3 1.096720 29.843269 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= 1.096720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686450 18.679260 2 0.689689 18.767403 3 1.096512 29.837602 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= 1.096512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686450 18.679246 2 0.689689 18.767389 3 1.096520 29.837840 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.174073747853328 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5183 % Double Excitation Contribution : 4.4817 % ||T1||/||T2|| : 4.6166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.688350 | | 3 6 | 1 1 | 71 | | 0.688350 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046527 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046527 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.047867 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.047867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042340 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6728 % Double Excitation Contribution : 4.3272 % ||T1||/||T2|| : 4.7021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.688728 | | 3 6 | 1 1 | 71 | | -0.688729 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046471 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046471 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.047420 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.047420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0574 % Double Excitation Contribution : 99.9426 % ||T1||/||T2|| : 0.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.013100 | | 2 7 | 3 1 | 88 | | 0.006372 | | 3 6 | 1 1 | 71 | | 0.013101 | | 3 6 | 3 1 | 73 | | 0.006372 | | 6 3 | 1 1 | 40 | | 0.006534 | | 7 2 | 1 1 | 25 | | 0.006535 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | 36125 | 0.482650 | | 1 8 6 6 | 9 2 1 1 | 120 112 | 36126 | -0.459993 | | 3 5 5 6 | 15 10 2 1 | 111 120 | 58601 | 0.482645 | | 4 5 6 6 | 1 10 1 1 | 112 120 | 58602 | -0.459989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.004790 Printed all double excitations greater than 0.199943 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= 0.689689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685884 18.663848 2 0.689096 18.751257 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= 0.689096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685883 18.663819 2 0.689095 18.751226 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.581499341901917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6424 % Double Excitation Contribution : 4.3576 % ||T1||/||T2|| : 4.6849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.688806 | | 3 6 | 1 1 | 71 | | 0.688806 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046110 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046110 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.046637 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.046637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195594 Printed all double excitations greater than 0.041750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7941 % Double Excitation Contribution : 4.2059 % ||T1||/||T2|| : 4.7724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.689173 | | 3 6 | 1 1 | 71 | | -0.689173 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | 0.046064 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046064 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | 0.046192 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.046192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195749 Printed all double excitations greater than 0.041017 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685877 18.663658 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.584717400226367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6424 % Double Excitation Contribution : 4.3576 % ||T1||/||T2|| : 4.6849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.688806 | | 3 6 | 1 1 | 71 | | 0.688806 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 13 5 1 1 | 181 29 | 5725 | -0.046110 | | 3 3 7 2 | 13 5 1 1 | 196 29 | 5740 | -0.046110 | | 4 5 5 5 | 4 1 1 2 | 58 140 | 76390 | -0.046637 | | 7 6 2 6 | 4 3 1 1 | 28 170 | 79360 | -0.046637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.195594 Printed all double excitations greater than 0.041750 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 1.197965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6752408208 18.3742374100 2 0.6904924319 18.7892548589 3 1.0807578906 29.4089181978 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.595353403692030 @@ 8 2 -198.580101792613419 @@ 8 3 -198.189836333972096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5528 % Double Excitation Contribution (+/-): 0.3978 % / 1.0494 % ||T1||/||T2|| : 8.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697610 | | 3 6 | 1 1 | 71 | | 0.697610 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.006970 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006970 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008400 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008400 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.009421 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006136 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005861 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006136 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005861 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009421 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007145 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007145 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.005607 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005607 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023640 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023640 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005858 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007792 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007792 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005858 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006967 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006967 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010387 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006858 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017493 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007210 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006306 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007058 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007469 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007941 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008991 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008991 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007058 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007469 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006858 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006306 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005458 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010387 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008507 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008507 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.009501 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020904 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005361 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005668 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005248 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006084 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005145 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005472 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005157 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005829 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005641 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004990 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005613 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006545 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005724 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005386 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007672 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005525 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009501 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020904 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005361 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005668 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.006084 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005145 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005248 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005157 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.005829 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005641 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004990 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005472 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006545 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005724 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005613 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005386 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005525 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006046 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.010554 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.007017 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008771 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.013941 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006947 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007336 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006256 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.023506 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008923 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.005458 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017860 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007941 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008527 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.017493 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.020653 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007210 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007376 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008222 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.016115 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007601 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006947 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007336 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006256 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.020653 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007376 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008222 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016115 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007601 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023506 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008923 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017860 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008527 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006046 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010554 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008771 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013941 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198548 Printed all double excitations greater than 0.004812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4450 % Double Excitation Contribution (+/-): 0.4337 % / 1.1213 % ||T1||/||T2|| : 7.9568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.698615 | | 3 6 | 1 1 | 71 | | -0.698615 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.006981 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006981 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008359 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008359 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.009472 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.006588 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.006446 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006588 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.006446 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009472 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007133 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007133 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.005966 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005966 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.023756 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023756 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005941 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007991 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007991 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005941 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007338 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007338 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012830 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.008353 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.018300 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007932 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005392 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006053 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007569 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007510 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008044 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009091 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009091 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007569 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007510 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.008353 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005392 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006053 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005171 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012830 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008731 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008731 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.009572 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020931 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005318 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005833 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005347 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006164 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005347 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004992 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.006023 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | 0.005013 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.006039 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.005062 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005738 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.005807 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005738 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.005146 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.011692 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.009687 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.006391 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (-) 36272 | -0.005186 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009572 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020931 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005318 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005833 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.006164 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.005347 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005347 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004992 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.006023 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | -0.005012 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.006039 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.005062 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.005806 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005738 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005738 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.009688 | | 4 5 6 6 | 1 11 1 1 | 112 121 | (-) 58748 | 0.005186 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006103 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.010642 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.007116 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008722 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.014170 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006927 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007282 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006251 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023874 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008994 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.005171 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.020573 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008044 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008746 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.018300 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.021281 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007933 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007135 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008315 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.016097 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007615 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006928 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007282 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006251 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.021281 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007135 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008315 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.016097 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007615 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023874 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008994 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.020573 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008746 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006103 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010642 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008722 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.014171 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198439 Printed all double excitations greater than 0.004988 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1314 % Double Excitation Contribution (+/-): 0.1513 % / 99.7173 % ||T1||/||T2|| : 0.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.018365 | | 2 7 | 2 1 | 87 | | -0.015094 | | 3 6 | 1 1 | 71 | | 0.018359 | | 3 6 | 2 1 | 72 | | -0.015092 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.497828 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.449569 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.497920 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.449654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.007249 Printed all double excitations greater than 0.199869 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= 1.080758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.675013 18.368027 2 0.690281 18.783508 3 1.085811 29.546420 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= 1.085811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.675034 18.368608 2 0.690303 18.784104 3 1.085601 29.540699 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= 1.085601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.675033 18.368584 2 0.690302 18.784079 3 1.085609 29.540937 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.184984735230557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5670 % Double Excitation Contribution (+/-): 0.3940 % / 1.0390 % ||T1||/||T2|| : 8.2936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697664 | | 3 6 | 1 1 | 71 | | 0.697665 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.006957 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006957 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008392 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008392 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.009383 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006108 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005834 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006108 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005834 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009383 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007144 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007144 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.005573 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005573 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023572 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023572 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005828 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007762 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007762 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005828 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006936 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006936 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010301 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006781 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017263 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007195 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006300 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.007036 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007447 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007925 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008967 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008967 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007036 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007447 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006781 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006300 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005407 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010301 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008497 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008497 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.009461 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020837 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005362 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005658 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005236 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006049 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005132 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005462 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005129 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005803 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005620 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004973 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005593 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006487 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005702 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005327 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007644 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005509 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009461 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020837 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005362 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005658 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.006049 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005132 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005236 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005129 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.005804 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005620 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004973 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005462 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006487 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005702 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005593 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005324 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005509 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.006027 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.010508 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.007000 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008676 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.013824 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006897 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007284 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006251 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.023289 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008912 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.005407 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017713 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007925 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008520 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.017263 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.020441 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007195 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007367 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008213 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.015970 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007594 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006897 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007284 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006251 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.020441 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007367 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008213 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015970 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007594 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023289 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008912 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017713 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008520 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006027 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010508 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008676 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013824 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.004788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4609 % Double Excitation Contribution (+/-): 0.4291 % / 1.1100 % ||T1||/||T2|| : 7.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.698673 | | 3 6 | 1 1 | 71 | | -0.698676 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.006968 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006968 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008350 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008350 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.009432 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.006557 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.006415 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006557 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.006415 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009432 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007131 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007131 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.005928 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005928 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.023685 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023685 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005910 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007960 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007960 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005910 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007306 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007306 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012741 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.008270 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.018058 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007916 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005386 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006046 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007546 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007489 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.008028 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.009067 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.009067 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007546 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007489 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.008270 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005386 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006046 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005120 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012741 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008720 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008720 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.009530 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020861 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005319 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005822 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005335 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006129 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005335 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004963 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005997 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (+) 33936 | 0.004968 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.006017 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.005046 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005718 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.005754 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005718 | | 1 8 6 6 | 8 2 1 1 | 119 112 | (+) 36125 | 0.005061 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.011565 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.009609 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.006328 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (-) 36272 | -0.005149 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009530 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020860 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005319 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005822 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.006129 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.005335 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005335 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004963 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.005997 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (+) 55244 | -0.004968 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.006017 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.005046 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.005754 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005718 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005718 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.009609 | | 4 5 6 6 | 1 11 1 1 | 112 121 | (-) 58748 | 0.005150 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006084 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.010594 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.007099 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008623 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.014047 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006874 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007227 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006246 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023651 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008984 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.005120 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.020419 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.008028 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008737 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.018058 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.021064 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007916 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007127 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008306 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.015948 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007608 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006874 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007227 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006246 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.021064 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007127 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008306 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015948 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007607 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023651 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008983 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.020419 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008737 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006084 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010594 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008623 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.014047 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198455 Printed all double excitations greater than 0.004962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1331 % Double Excitation Contribution (+/-): 0.1531 % / 99.7139 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.018320 | | 2 7 | 2 1 | 87 | | -0.015311 | | 3 6 | 1 1 | 71 | | 0.018314 | | 3 6 | 2 1 | 72 | | -0.015312 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 119 112 | (-) 36125 | -0.494398 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.452453 | | 3 5 5 6 | 15 10 2 1 | 111 120 | (-) 58601 | -0.494570 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | 0.452616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.007296 Printed all double excitations greater than 0.199867 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= 0.690302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674411 18.351659 2 0.689725 18.768383 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= 0.689725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674409 18.351607 2 0.689723 18.768330 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.580870776299520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6067 % Double Excitation Contribution (+/-): 0.3832 % / 1.0101 % ||T1||/||T2|| : 8.4127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697813 | | 3 6 | 1 1 | 71 | | 0.697813 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.006916 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006916 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008364 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008364 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.009271 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006019 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005751 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006019 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005751 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009271 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007137 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007137 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.005475 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005475 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023369 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023369 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005742 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007679 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007679 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005742 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006847 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006847 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010063 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006567 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016633 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007148 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006277 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006970 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007379 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007876 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008894 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008894 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006970 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007379 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006567 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006277 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005270 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010063 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008466 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008466 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.009340 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020637 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005361 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005627 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005199 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005952 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005095 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005429 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005052 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005727 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005557 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004924 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005535 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006315 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005640 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005163 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007561 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005461 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009340 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020637 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005361 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005627 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005952 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005095 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005199 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005052 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.005727 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005557 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004924 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005429 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006315 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005640 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005535 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005162 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005461 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.005968 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.010377 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006949 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008418 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.013498 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006763 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007141 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006234 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022685 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008874 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.005270 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017311 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007876 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008496 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.016633 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.019852 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007148 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007335 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008180 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.015576 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007571 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006763 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007141 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006234 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019852 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007335 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008180 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015576 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007571 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.022685 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008874 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017311 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008495 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005968 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010377 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008418 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013498 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.004721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.7683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5056 % Double Excitation Contribution (+/-): 0.4160 % / 1.0784 % ||T1||/||T2|| : 8.1189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.698841 | | 3 6 | 1 1 | 71 | | -0.698841 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | 0.006925 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006925 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | -0.008321 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008321 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.009316 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | 0.006468 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | 0.006330 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006468 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.006330 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009316 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | -0.007125 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007125 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | -0.005826 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005826 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | 0.023473 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023473 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | 0.005819 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007873 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | 0.007873 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005819 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | 0.007210 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.007210 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | -0.012496 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.008045 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.017403 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007860 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (+) 17040 | -0.005367 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006025 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | -0.007472 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | -0.007420 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007977 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008991 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | -0.008991 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.007472 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007420 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | -0.008045 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (+) 18525 | 0.005367 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | 0.006025 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.004989 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.012496 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008687 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | 0.008687 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.009407 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | -0.020653 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | 0.005319 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005792 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005298 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.006025 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005298 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.004890 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005912 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005947 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004995 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | 0.005661 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | 0.005603 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | 0.005661 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (+) 36126 | -0.011138 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | 0.009287 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (+) 36272 | 0.006140 | | 1 8 6 6 | 9 3 1 1 | 120 113 | (-) 36272 | -0.005036 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009407 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020653 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005319 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | 0.005792 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | -0.006025 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | -0.005298 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | 0.005298 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | -0.004890 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | -0.005912 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | 0.005947 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | 0.004995 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.005603 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005661 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005661 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.009287 | | 4 5 6 6 | 1 11 1 1 | 112 121 | (-) 58748 | 0.005036 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | -0.006025 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | -0.010461 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | 0.007047 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | 0.008358 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | -0.013711 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | 0.006734 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | -0.007079 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | 0.006228 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | -0.023035 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | -0.008946 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | -0.004989 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | 0.019999 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | 0.007977 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | -0.008710 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | 0.017403 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | -0.020464 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | 0.007860 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | -0.007097 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | -0.008270 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | 0.015548 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | -0.007583 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006734 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007079 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006228 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.020464 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007097 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008270 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015548 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007583 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.023035 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008946 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.019999 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008710 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.006025 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010461 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008358 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013711 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.007047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.004890 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.674409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.674390 18.351098 Converged root to diff. 0.000019 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.596203752937953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6080 % Double Excitation Contribution (+/-): 0.3828 % / 1.0092 % ||T1||/||T2|| : 8.4166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.697819 | | 3 6 | 1 1 | 71 | | 0.697819 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 25 7 2 2 | 53 15 | (-) 2825 | -0.006914 | | 5 4 1 1 | 12 7 3 2 | 68 15 | (-) 2840 | -0.006914 | | 1 4 5 1 | 12 7 2 2 | 153 15 | (-) 2925 | 0.008363 | | 1 4 5 1 | 27 7 2 2 | 168 15 | (-) 2940 | 0.008363 | | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.009268 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (+) 5771 | -0.006015 | | 5 3 1 2 | 1 6 2 1 | 29 30 | (-) 5771 | -0.005747 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (+) 5786 | -0.006015 | | 5 3 1 2 | 16 6 2 1 | 44 30 | (-) 5786 | -0.005747 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.009268 | | 6 3 2 2 | 1 7 1 1 | 85 31 | (-) 6025 | 0.007137 | | 7 3 3 2 | 1 7 1 1 | 100 31 | (-) 6040 | 0.007137 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.005471 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.005471 | | 2 3 6 2 | 13 5 1 1 | 181 29 | (-) 5725 | -0.023363 | | 3 3 7 2 | 13 5 1 1 | 196 29 | (-) 5740 | -0.023363 | | 5 2 1 3 | 25 12 1 1 | 25 51 | (-) 9925 | -0.005736 | | 5 2 1 3 | 12 12 2 1 | 40 51 | (-) 9940 | -0.007673 | | 7 2 3 3 | 10 4 1 1 | 109 43 | (-) 8425 | -0.007673 | | 1 2 5 3 | 10 4 1 1 | 124 43 | (-) 8440 | -0.005736 | | 5 7 1 6 | 11 2 3 1 | 67 72 | (-) 14125 | -0.006842 | | 5 7 1 6 | 26 2 3 1 | 82 72 | (-) 14140 | -0.006842 | | 3 7 7 6 | 10 15 1 1 | 193 85 | (-) 16825 | 0.010055 | | 5 6 1 7 | 10 1 1 1 | 10 86 | (-) 16840 | 0.006560 | | 5 6 1 7 | 28 1 2 1 | 56 86 | (+) 16886 | 0.016618 | | 5 6 1 7 | 1 1 3 1 | 57 86 | (+) 16887 | 0.007146 | | 5 6 1 7 | 12 2 1 1 | 12 87 | (-) 17040 | -0.006277 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (+) 18425 | 0.006967 | | 5 6 1 7 | 11 9 1 1 | 11 94 | (-) 18425 | 0.007376 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (+) 18440 | 0.007874 | | 5 6 1 7 | 26 9 1 1 | 26 94 | (-) 18440 | 0.008891 | | 6 6 2 7 | 11 1 1 1 | 95 86 | (-) 16925 | 0.008891 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (+) 16940 | 0.006967 | | 7 6 3 7 | 11 1 1 1 | 110 86 | (-) 16940 | 0.007376 | | 7 6 3 7 | 10 8 1 1 | 109 93 | (-) 18325 | 0.006560 | | 7 6 3 7 | 12 9 1 1 | 111 94 | (-) 18525 | -0.006277 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (+) 18340 | -0.005266 | | 1 6 5 7 | 10 8 1 1 | 124 93 | (-) 18340 | 0.010055 | | 1 6 5 7 | 12 9 1 1 | 126 94 | (-) 18540 | -0.008466 | | 3 6 7 7 | 12 1 1 1 | 195 86 | (-) 17025 | -0.008466 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.009337 | | 6 4 1 2 | 1 2 3 1 | 31 47 | (+) 26547 | 0.020630 | | 6 4 1 2 | 1 5 3 1 | 31 50 | (+) 26985 | -0.005362 | | 6 7 1 5 | 2 2 3 2 | 32 97 | (-) 33848 | -0.005626 | | 5 7 2 5 | 1 2 1 2 | 46 97 | (-) 33862 | -0.005197 | | 5 7 2 5 | 9 2 1 2 | 54 97 | (+) 33870 | 0.005947 | | 5 7 2 5 | 11 2 1 2 | 56 97 | (-) 33872 | -0.005093 | | 2 7 5 5 | 15 2 2 2 | 111 97 | (-) 33927 | -0.005428 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (+) 33935 | 0.005049 | | 1 7 6 5 | 8 2 1 2 | 119 97 | (-) 33935 | 0.005725 | | 1 7 6 5 | 9 2 1 2 | 120 97 | (-) 33936 | -0.005556 | | 1 7 6 5 | 10 2 1 2 | 121 97 | (+) 33937 | -0.004922 | | 5 8 2 6 | 1 2 1 1 | 46 112 | (-) 36052 | -0.005532 | | 5 8 2 6 | 9 2 1 1 | 54 112 | (-) 36060 | -0.006312 | | 5 8 2 6 | 11 2 1 1 | 56 112 | (-) 36062 | -0.005637 | | 1 8 6 6 | 9 2 1 1 | 120 112 | (-) 36126 | -0.005154 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (+) 36128 | 0.007557 | | 1 8 6 6 | 11 2 1 1 | 122 112 | (-) 36128 | -0.005458 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.009337 | | 7 1 1 2 | 1 10 3 1 | 31 55 | (+) 49031 | 0.020630 | | 7 1 1 2 | 1 13 3 1 | 31 58 | (+) 49469 | -0.005362 | | 7 6 1 5 | 2 2 3 2 | 32 97 | (-) 55164 | -0.005626 | | 8 6 2 5 | 1 2 1 2 | 46 97 | (+) 55178 | 0.005947 | | 8 6 2 5 | 3 2 1 2 | 48 97 | (-) 55180 | 0.005093 | | 5 6 3 5 | 20 2 1 2 | 73 97 | (-) 55205 | -0.005197 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (+) 55243 | 0.005049 | | 3 6 5 5 | 15 2 2 2 | 111 97 | (-) 55243 | 0.005725 | | 4 6 6 5 | 1 2 1 2 | 112 97 | (-) 55244 | -0.005556 | | 4 6 6 5 | 2 2 1 2 | 113 97 | (+) 55245 | -0.004922 | | 1 6 7 5 | 20 2 1 2 | 139 97 | (-) 55271 | -0.005428 | | 8 5 2 6 | 1 10 1 1 | 46 120 | (-) 58536 | -0.006312 | | 8 5 2 6 | 3 10 1 1 | 48 120 | (-) 58538 | 0.005637 | | 5 5 3 6 | 20 10 1 1 | 73 120 | (-) 58563 | -0.005532 | | 4 5 6 6 | 1 10 1 1 | 112 120 | (-) 58602 | -0.005154 | | 4 5 6 6 | 3 10 1 1 | 114 120 | (-) 58604 | 0.005458 | | 8 5 1 5 | 2 28 3 1 | 18 139 | (-) 76250 | 0.005965 | | 7 5 2 5 | 6 1 1 2 | 30 140 | (-) 76362 | 0.010373 | | 7 5 2 5 | 8 1 1 2 | 32 140 | (-) 76364 | -0.006947 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (+) 76277 | -0.008411 | | 6 5 3 5 | 6 28 1 1 | 45 139 | (-) 76277 | 0.013488 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (+) 76278 | -0.006756 | | 6 5 3 5 | 7 28 1 1 | 46 139 | (-) 76278 | 0.007135 | | 6 5 3 5 | 10 28 1 1 | 49 139 | (-) 76281 | -0.006233 | | 4 5 5 5 | 4 1 1 2 | 58 140 | (-) 76390 | 0.022671 | | 4 5 5 5 | 5 1 1 2 | 59 140 | (-) 76391 | 0.008874 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (+) 76304 | 0.005266 | | 3 5 6 5 | 2 28 1 1 | 72 139 | (-) 76304 | -0.017297 | | 3 5 6 5 | 3 28 1 1 | 73 139 | (+) 76305 | -0.007874 | | 3 5 6 5 | 4 28 1 1 | 74 139 | (-) 76306 | 0.008495 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (+) 76405 | -0.016618 | | 3 5 6 5 | 3 1 1 2 | 73 140 | (-) 76405 | 0.019838 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (+) 76406 | -0.007146 | | 3 5 6 5 | 4 1 1 2 | 74 140 | (-) 76406 | 0.007335 | | 3 5 6 5 | 11 4 1 2 | 81 143 | (+) 76713 | 0.008178 | | 2 5 7 5 | 2 28 1 1 | 87 139 | (-) 76319 | -0.015562 | | 2 5 7 5 | 4 28 1 1 | 89 139 | (-) 76321 | 0.007570 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (+) 79233 | -0.006756 | | 8 6 1 6 | 1 2 1 1 | 1 169 | (-) 79233 | 0.007135 | | 8 6 1 6 | 4 2 1 1 | 4 169 | (-) 79236 | -0.006233 | | 8 6 1 6 | 5 3 2 1 | 13 170 | (-) 79345 | 0.019838 | | 8 6 1 6 | 6 3 2 1 | 14 170 | (-) 79346 | 0.007335 | | 8 6 1 6 | 5 6 3 1 | 21 173 | (+) 79653 | 0.008178 | | 7 6 2 6 | 3 2 1 1 | 27 169 | (-) 79259 | -0.015562 | | 7 6 2 6 | 5 2 1 1 | 29 169 | (-) 79261 | 0.007570 | | 7 6 2 6 | 4 3 1 1 | 28 170 | (-) 79360 | 0.022671 | | 7 6 2 6 | 5 3 1 1 | 29 170 | (-) 79361 | 0.008874 | | 6 6 3 6 | 3 2 1 1 | 42 169 | (-) 79274 | -0.017297 | | 6 6 3 6 | 5 2 1 1 | 44 169 | (-) 79276 | 0.008495 | | 3 6 6 6 | 3 1 1 1 | 73 168 | (-) 79205 | 0.005965 | | 3 6 6 6 | 15 2 1 1 | 85 169 | (-) 79317 | 0.010373 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (+) 79232 | -0.008411 | | 2 6 7 6 | 15 1 1 1 | 100 168 | (-) 79232 | 0.013488 | | 2 6 7 6 | 2 2 1 1 | 87 169 | (-) 79319 | -0.006947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198603 Printed all double excitations greater than 0.004719 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6399123921 Total MP2 energy: -199.2514462165 Total CC2 energy: -199.2547545772 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8379496 | 22.80177 | 183908.673 | 96.77 | | ^1Ag | 2 | 0.8921648 | 24.27704 | 195807.543 | 95.92 | | ^1Ag | 3 | 0.9838308 | 26.77140 | 215925.910 | 96.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7985830 | 21.73055 | 175268.711 | 99.00 | | ^3Ag | 2 | 0.8234182 | 22.40635 | 180719.415 | 98.82 | | ^3Ag | 3 | 0.9465309 | 25.75642 | 207739.515 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4800486 | 13.06279 | 105358.479 | 97.06 | | ^1B3u | 2 | 0.7137200 | 19.42131 | 156643.425 | 96.44 | | ^1B3u | 3 | 0.9488775 | 25.82027 | 208254.544 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4287160 | 11.66596 | 94092.288 | 99.07 | | ^3B3u | 2 | 0.6893872 | 18.75918 | 151302.998 | 98.73 | | ^3B3u | 3 | 0.9270161 | 25.22539 | 203456.523 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4800486 | 13.06279 | 105358.479 | 97.06 | | ^1B2u | 2 | 0.7137200 | 19.42131 | 156643.425 | 96.44 | | ^1B2u | 3 | 0.9488775 | 25.82027 | 208254.544 | 94.96 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4287160 | 11.66596 | 94092.288 | 99.07 | | ^3B2u | 2 | 0.6893872 | 18.75918 | 151302.998 | 98.73 | | ^3B2u | 3 | 0.9270161 | 25.22539 | 203456.523 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8378894 | 22.80013 | 183895.467 | 96.52 | | ^1B1g | 2 | 0.8379499 | 22.80178 | 183908.739 | 96.33 | | ^1B1g | 3 | 1.0358762 | 28.18763 | 227348.549 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8234190 | 22.40637 | 180719.571 | 98.82 | | ^3B1g | 2 | 0.8384045 | 22.81415 | 184008.516 | 98.70 | | ^3B1g | 3 | 1.0283901 | 27.98392 | 225705.526 | 98.16 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6782940 | 18.45732 | 148868.334 | 96.45 | | ^1B1u | 2 | 0.6965557 | 18.95424 | 152876.296 | 96.05 | | ^1B1u | 3 | 0.8924245 | 24.28411 | 195864.539 | 96.63 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6467713 | 17.59954 | 141949.883 | 98.90 | | ^3B1u | 2 | 0.6669878 | 18.14966 | 146386.898 | 98.79 | | ^3B1u | 3 | 0.7863790 | 21.39846 | 172590.235 | 99.25 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5846853 | 15.91010 | 128323.580 | 96.32 | | ^1B2g | 2 | 0.7580785 | 20.62837 | 166379.008 | 96.15 | | ^1B2g | 3 | 0.8355221 | 22.73571 | 183375.904 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5718134 | 15.55983 | 125498.536 | 98.76 | | ^3B2g | 2 | 0.7545014 | 20.53103 | 165593.923 | 98.69 | | ^3B2g | 3 | 0.7908566 | 21.52030 | 173572.950 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5846853 | 15.91010 | 128323.580 | 96.32 | | ^1B3g | 2 | 0.7580785 | 20.62837 | 166379.008 | 96.15 | | ^1B3g | 3 | 0.8355221 | 22.73571 | 183375.904 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5718134 | 15.55983 | 125498.536 | 98.76 | | ^3B3g | 2 | 0.7545014 | 20.53103 | 165593.923 | 98.69 | | ^3B3g | 3 | 0.7908566 | 21.52030 | 173572.950 | 98.73 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6782935 | 18.45731 | 148868.223 | 96.45 | | ^1Au | 2 | 0.6812516 | 18.53780 | 149517.433 | 96.56 | | ^1Au | 3 | 1.1961923 | 32.55005 | 262533.870 | 94.87 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6669884 | 18.14968 | 146387.029 | 98.79 | | ^3Au | 2 | 0.6819921 | 18.55795 | 149679.974 | 98.70 | | ^3Au | 3 | 1.1891723 | 32.35902 | 260993.142 | 98.14 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4168050000 2 ^1Ag -198.3625897563 3 ^1Ag -198.2709237323 1 ^3Ag -198.4561715650 2 ^3Ag -198.4313363299 3 ^3Ag -198.3082236923 1 ^1B3u -198.7747060198 2 ^1B3u -198.5410346091 3 ^1B3u -198.3058770493 1 ^3B3u -198.8260385627 2 ^3B3u -198.5653673878 3 ^3B3u -198.3277384393 1 ^1B2u -198.7747060198 2 ^1B2u -198.5410346091 3 ^1B2u -198.3058770493 1 ^3B2u -198.8260385627 2 ^3B2u -198.5653673878 3 ^3B2u -198.3277384393 1 ^1B1g -198.4168651700 2 ^1B1g -198.4168046991 3 ^1B1g -198.2188783589 1 ^3B1g -198.4313356168 2 ^3B1g -198.4163500795 3 ^3B1g -198.2263645218 1 ^1B1u -198.5764605305 2 ^1B1u -198.5581989136 3 ^1B1u -198.3623300649 1 ^3B1u -198.6079833147 2 ^3B1u -198.5877667875 3 ^3B1u -198.4683755995 1 ^1B2g -198.6700693189 2 ^1B2g -198.4966760305 3 ^1B2g -198.4192324746 1 ^3B2g -198.6829411669 2 ^3B2g -198.5002531416 3 ^3B2g -198.4638980177 1 ^1B3g -198.6700693189 2 ^1B3g -198.4966760305 3 ^1B3g -198.4192324746 1 ^3B3g -198.6829411669 2 ^3B3g -198.5002531416 3 ^3B3g -198.4638980177 1 ^1Au -198.5764610407 2 ^1Au -198.5735030211 3 ^1Au -198.0585622405 1 ^3Au -198.5877661901 2 ^3Au -198.5727624296 3 ^3Au -198.0655823128 Total SCF energy: -198.6399123921 Total RSTAR energy: -199.2547545772 Total CCSD energy: -199.2555784155 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8440490 | 22.96774 | 185247.331 | 96.74 | | ^1Ag | 2 | 0.9050311 | 24.62715 | 198631.368 | 96.06 | | ^1Ag | 3 | 0.9890359 | 26.91303 | 217068.279 | 96.62 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8024744 | 21.83644 | 176122.771 | 99.12 | | ^3Ag | 2 | 0.8293110 | 22.56670 | 182012.716 | 98.96 | | ^3Ag | 3 | 0.9497011 | 25.84268 | 208435.304 | 98.90 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4832699 | 13.15044 | 106065.489 | 96.93 | | ^1B3u | 2 | 0.7195233 | 19.57923 | 157917.116 | 96.34 | | ^1B3u | 3 | 0.9570736 | 26.04330 | 210053.369 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4290140 | 11.67406 | 94157.683 | 99.06 | | ^3B3u | 2 | 0.6946744 | 18.90305 | 152463.409 | 98.80 | | ^3B3u | 3 | 0.9330842 | 25.39051 | 204788.302 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4832699 | 13.15044 | 106065.489 | 96.93 | | ^1B2u | 2 | 0.7195233 | 19.57923 | 157917.116 | 96.34 | | ^1B2u | 3 | 0.9570736 | 26.04330 | 210053.369 | 94.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4290140 | 11.67406 | 94157.683 | 99.06 | | ^3B2u | 2 | 0.6946744 | 18.90305 | 152463.409 | 98.80 | | ^3B2u | 3 | 0.9330842 | 25.39051 | 204788.302 | 98.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8440491 | 22.96775 | 185247.369 | 96.31 | | ^1B1g | 2 | 0.8448081 | 22.98840 | 185413.947 | 96.69 | | ^1B1g | 3 | 1.0444281 | 28.42034 | 229225.476 | 94.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8293096 | 22.56666 | 182012.416 | 98.96 | | ^3B1g | 2 | 0.8443889 | 22.97699 | 185321.943 | 98.81 | | ^3B1g | 3 | 1.0377595 | 28.23887 | 227761.884 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6847480 | 18.63294 | 150284.819 | 96.55 | | ^1B1u | 2 | 0.7079248 | 19.26361 | 155371.530 | 96.33 | | ^1B1u | 3 | 0.8965391 | 24.39607 | 196767.580 | 96.45 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6509499 | 17.71325 | 142866.982 | 99.01 | | ^3B1u | 2 | 0.6728235 | 18.30846 | 147667.682 | 98.91 | | ^3B1u | 3 | 0.7816380 | 21.26945 | 171549.709 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5914244 | 16.09348 | 129802.655 | 96.38 | | ^1B2g | 2 | 0.7646509 | 20.80721 | 167821.469 | 96.10 | | ^1B2g | 3 | 0.8347694 | 22.71523 | 183210.715 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5776583 | 15.71888 | 126781.343 | 98.87 | | ^3B2g | 2 | 0.7596847 | 20.67207 | 166731.520 | 98.79 | | ^3B2g | 3 | 0.7906712 | 21.51526 | 173532.279 | 98.59 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5914244 | 16.09348 | 129802.655 | 96.38 | | ^1B3g | 2 | 0.7646509 | 20.80721 | 167821.469 | 96.10 | | ^1B3g | 3 | 0.8347694 | 22.71523 | 183210.715 | 94.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5776583 | 15.71888 | 126781.343 | 98.87 | | ^3B3g | 2 | 0.7596847 | 20.67207 | 166731.520 | 98.79 | | ^3B3g | 3 | 0.7906712 | 21.51526 | 173532.279 | 98.59 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6847479 | 18.63294 | 150284.801 | 96.55 | | ^1Au | 2 | 0.6879079 | 18.71893 | 150978.341 | 96.69 | | ^1Au | 3 | 1.2056869 | 32.80841 | 264617.679 | 94.81 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6728238 | 18.30847 | 147667.751 | 98.91 | | ^3Au | 2 | 0.6884349 | 18.73327 | 151094.001 | 98.84 | | ^3Au | 3 | 1.1979655 | 32.59830 | 262923.023 | 98.20 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4115294636 2 ^1Ag -198.3505473022 3 ^1Ag -198.2665425557 1 ^3Ag -198.4531040155 2 ^3Ag -198.4262674522 3 ^3Ag -198.3058772849 1 ^1B3u -198.7723084854 2 ^1B3u -198.5360550879 3 ^1B3u -198.2985048368 1 ^3B3u -198.8265644401 2 ^3B3u -198.5609040025 3 ^3B3u -198.3224942452 1 ^1B2u -198.7723084854 2 ^1B2u -198.5360550879 3 ^1B2u -198.2985048368 1 ^3B2u -198.8265644401 2 ^3B2u -198.5609040025 3 ^3B2u -198.3224942452 1 ^1B1g -198.4115292892 2 ^1B1g -198.4107703030 3 ^1B1g -198.2111502872 1 ^3B1g -198.4262688202 2 ^3B1g -198.4111895039 3 ^3B1g -198.2178189051 1 ^1B1u -198.5708303917 2 ^1B1u -198.5476536311 3 ^1B1u -198.3590393454 1 ^3B1u -198.6046285418 2 ^3B1u -198.5827549444 3 ^3B1u -198.4739404222 1 ^1B2g -198.6641539980 2 ^1B2g -198.4909275332 3 ^1B2g -198.4208089700 1 ^3B2g -198.6779201091 2 ^3B2g -198.4958937077 3 ^3B2g -198.4649071676 1 ^1B3g -198.6641539980 2 ^1B3g -198.4909275332 3 ^1B3g -198.4208089700 1 ^3B3g -198.6779201091 2 ^3B3g -198.4958937077 3 ^3B3g -198.4649071676 1 ^1Au -198.5708304710 2 ^1Au -198.5676704700 3 ^1Au -198.0498915449 1 ^3Au -198.5827546317 2 ^3Au -198.5671434864 3 ^3Au -198.0576129640 Total SCF energy: -198.6399123921 Total RSTAR energy: -199.2555784155 Total CC3 energy: -199.2705942245 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8444162 | 22.97773 | 185327.943 | 95.50 | | ^1Ag | 2 | 0.9037864 | 24.59328 | 198358.177 | 93.64 | | ^1Ag | 3 | 0.9872756 | 26.86513 | 216681.940 | 95.56 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8049340 | 21.90337 | 176662.593 | 98.89 | | ^3Ag | 2 | 0.8309337 | 22.61086 | 182368.874 | 98.67 | | ^3Ag | 3 | 0.9493669 | 25.83359 | 208361.940 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4832681 | 13.15040 | 106065.096 | 96.34 | | ^1B3u | 2 | 0.7184785 | 19.55079 | 157687.799 | 95.23 | | ^1B3u | 3 | 0.9543765 | 25.96991 | 209461.431 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4292994 | 11.68183 | 94220.322 | 98.87 | | ^3B3u | 2 | 0.6941534 | 18.88887 | 152349.052 | 98.40 | | ^3B3u | 3 | 0.9309833 | 25.33334 | 204327.219 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4832681 | 13.15040 | 106065.096 | 96.34 | | ^1B2u | 2 | 0.7184785 | 19.55079 | 157687.799 | 95.23 | | ^1B2u | 3 | 0.9543765 | 25.96991 | 209461.431 | 92.67 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4292994 | 11.68183 | 94220.322 | 98.87 | | ^3B2u | 2 | 0.6941534 | 18.88887 | 152349.052 | 98.40 | | ^3B2u | 3 | 0.9309833 | 25.33334 | 204327.219 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8444148 | 22.97769 | 185327.617 | 94.81 | | ^1B1g | 2 | 0.8460426 | 23.02199 | 185684.887 | 95.79 | | ^1B1g | 3 | 0.9873645 | 26.86755 | 216701.448 | 1.26 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8309378 | 22.61097 | 182369.771 | 98.67 | | ^3B1g | 2 | 0.8448417 | 22.98931 | 185421.322 | 98.21 | | ^3B1g | 3 | 0.9471154 | 25.77232 | 207867.803 | 5.69 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6858821 | 18.66380 | 150533.729 | 95.64 | | ^1B1u | 2 | 0.7092879 | 19.30070 | 155670.694 | 95.26 | | ^1B1u | 3 | 0.8945632 | 24.34230 | 196333.926 | 95.46 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.6532069 | 17.77466 | 143362.331 | 98.74 | | ^3B1u | 2 | 0.6743852 | 18.35096 | 148010.449 | 98.61 | | ^3B1u | 3 | 0.7816541 | 21.26989 | 171553.236 | 99.04 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5916530 | 16.09970 | 129852.820 | 95.41 | | ^1B2g | 2 | 0.7650616 | 20.81839 | 167911.618 | 94.83 | | ^1B2g | 3 | 0.8311733 | 22.61738 | 182421.453 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5786961 | 15.74712 | 127009.122 | 98.56 | | ^3B2g | 2 | 0.7607243 | 20.70036 | 166959.683 | 98.39 | | ^3B2g | 3 | 0.7881310 | 21.44613 | 172974.753 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5916530 | 16.09970 | 129852.820 | 95.41 | | ^1B3g | 2 | 0.7650616 | 20.81839 | 167911.618 | 94.83 | | ^1B3g | 3 | 0.8311733 | 22.61738 | 182421.453 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5786961 | 15.74712 | 127009.122 | 98.56 | | ^3B3g | 2 | 0.7607243 | 20.70036 | 166959.683 | 98.39 | | ^3B3g | 3 | 0.7881310 | 21.44613 | 172974.753 | 98.04 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6858768 | 18.66366 | 150532.562 | 95.64 | | ^1Au | 2 | 0.6890949 | 18.75123 | 151238.844 | 95.79 | | ^1Au | 3 | 1.0965205 | 29.83784 | 240658.425 | 0.06 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6743905 | 18.35110 | 148011.599 | 98.61 | | ^3Au | 2 | 0.6897234 | 18.76833 | 151376.798 | 98.51 | | ^3Au | 3 | 1.0856095 | 29.54094 | 238263.740 | 0.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4261779760 2 ^1Ag -198.3668078605 3 ^1Ag -198.2833186527 1 ^3Ag -198.4656602159 2 ^3Ag -198.4396604872 3 ^3Ag -198.3212273632 1 ^1B3u -198.7873260857 2 ^1B3u -198.5521157390 3 ^1B3u -198.3162177124 1 ^3B3u -198.8412948466 2 ^3B3u -198.5764408617 3 ^3B3u -198.3396109060 1 ^1B2u -198.7873260857 2 ^1B2u -198.5521157390 3 ^1B2u -198.3162177124 1 ^3B2u -198.8412948466 2 ^3B2u -198.5764408617 3 ^3B2u -198.3396109060 1 ^1B1g -198.4261794610 2 ^1B1g -198.4245516190 3 ^1B1g -198.2832297670 1 ^3B1g -198.4396563982 2 ^3B1g -198.4257525088 3 ^3B1g -198.3234788154 1 ^1B1u -198.5847120816 2 ^1B1u -198.5613063490 3 ^1B1u -198.3760310282 1 ^3B1u -198.6173873736 2 ^3B1u -198.5962089931 3 ^3B1u -198.4889401597 1 ^1B2g -198.6789412374 2 ^1B2g -198.5055325950 3 ^1B2g -198.4394209175 1 ^3B2g -198.6918980789 2 ^3B2g -198.5098699277 3 ^3B2g -198.4824632526 1 ^1B3g -198.6789412374 2 ^1B3g -198.5055325950 3 ^1B3g -198.4394209175 1 ^3B3g -198.6918980789 2 ^3B3g -198.5098699277 3 ^3B3g -198.4824632526 1 ^1Au -198.5847174002 2 ^1Au -198.5814993419 3 ^1Au -198.1740737479 1 ^3Au -198.5962037529 2 ^3Au -198.5808707763 3 ^3Au -198.1849847352 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 134556.510 33723.280 Date and time (Linux) : Thu Jan 23 05:23:36 2020 Host name : nazare013.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 37 hours 22 minutes 40 seconds Total wall time used in DALTON: 9 hours 22 minutes 4 seconds Date and time (Linux) : Thu Jan 23 05:23:36 2020 Host name : nazare013.cluster