************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 25 13:31:17 2020 Host name : nazare054.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/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=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.40000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVQZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 14.0000 166 140 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 15.371340 0.000000 1.000000 0.000000 IC 15.371340 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 32878.01 MHz ( 1.096692 cm-1) @ Nuclear repulsion energy : 17.500000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.24 seconds Total CPU time used in HERMIT: 2.42 seconds Total wall time used in HERMIT: 0.61 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.672362 -1.218616 -0.531942 Huckel EHT eigenvalues for symmetry : 2 -0.590755 Huckel EHT eigenvalues for symmetry : 3 -0.590755 Huckel EHT eigenvalues for symmetry : 5 -15.673619 -0.856611 -0.324449 Huckel EHT eigenvalues for symmetry : 6 -0.426645 Huckel EHT eigenvalues for symmetry : 7 -0.426645 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 13:31:17 2020 Host name : nazare054.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.20 seconds @ 1 -108.576140259 1.91D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012957 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.719171320 3.29D-01 -1.43D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010622 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.724622835 7.59D-02 -5.45D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011918 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.725162779 1.57D-02 -5.40D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011320 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.725189117 3.39D-03 -2.63D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011435 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -108.725190448 5.14D-04 -1.33D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011399 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.725190474 5.22D-05 -2.67D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011402 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.725190475 8.43D-06 -3.11D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011401 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.725190475 9.23D-07 -9.02D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.725190474799 9.23D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.78463496 -1.24315494 -0.58436673 0.26755143 0.40946533 0.77599448 1.13189966 1.25683483 1.59057509 2.44157782 2.81266039 2.92839397 2.96279463 3.21200800 4.05158262 6.39109759 6.67535972 7.09225337 7.11039064 8.76398847 8.79233673 8.86821984 9.40488111 2 B3u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220 2.53211630 3.13827972 3.31412897 6.82033537 6.90793312 8.61805694 8.70510364 9.00075285 9.40731914 10.78400087 25.84141458 3 B2u -0.49370561 0.37684903 0.90823522 1.36147032 2.49597220 2.53211630 3.13827972 3.31412897 6.82033537 6.90793312 8.61805694 8.70510364 9.00075285 9.40731914 10.78400087 25.84141458 4 B1g 0.77599448 2.44157782 2.92839397 6.67535972 7.09225337 8.76398847 8.86821984 10.53863248 5 B1u -15.78382503 -0.88828528 0.23838142 0.41727799 0.57716632 1.04982109 1.22342607 1.41427707 2.69181272 2.89699952 3.03863082 3.11123940 3.27317302 4.55053957 5.23087483 6.82937476 7.14996617 7.86907667 7.97813850 8.85971600 9.11784741 9.28062153 6 B2g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917 3.15443861 3.31317288 4.09298854 7.37518759 8.38696838 8.62132433 8.81467985 9.23822981 10.42682558 13.86482093 26.07325826 7 B3g 0.00692983 0.46775817 1.33715551 1.56352046 2.78400917 3.15443861 3.31317288 4.09298854 7.37518759 8.38696838 8.62132433 8.81467985 9.23822981 10.42682558 13.86482093 26.07325826 8 Au 1.04982109 3.03863082 3.27317302 7.14996617 7.97813850 9.11784741 9.28062153 11.13397921 E(LUMO) : 0.00692983 au (symmetry 6) - E(HOMO) : -0.49370561 au (symmetry 3) ------------------------------------------ gap : 0.50063545 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.547 0.276 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.725190474799 @ Nuclear repulsion: 17.500000000000 @ Electronic energy: -126.225190474799 @ Final gradient norm: 0.000000922762 Date and time (Linux) : Sat Jan 25 13:31:18 2020 Host name : nazare054.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0070 0.0035 0.0906 -0.0098 0.0000 0.2226 2 N :s 0.0052 0.6399 0.2175 0.0878 -0.0264 0.0000 1.3153 3 N :s 0.0014 0.0066 -0.0121 -0.7875 0.1458 0.0000 -1.9654 4 N :s -0.0058 -0.0188 0.0165 -0.2374 0.0941 -0.0000 1.5596 5 N :s -0.0028 -0.0710 0.1396 3.2226 -0.3294 -0.0000 3.8059 6 N :pz -0.0095 -0.1679 0.6716 -0.1123 -0.2148 0.0000 0.0422 7 N :pz 0.0052 0.0004 -0.0100 0.1108 0.8605 -0.0000 -0.3329 8 N :pz 0.0055 0.0159 -0.0153 -0.5321 -3.6877 0.0000 1.3185 9 N :pz 0.0023 0.0278 -0.0376 0.1739 1.6030 -0.0000 -0.5629 10 N :dxx -0.0006 0.0011 0.0010 -0.0300 0.0035 0.0799 -0.0801 11 N :dyy -0.0006 0.0011 0.0010 -0.0300 0.0035 -0.0799 -0.0801 12 N :dzz -0.0009 0.0033 -0.0020 -0.0302 0.0044 0.0000 -0.0422 13 N :dxx 0.0016 -0.0056 0.0009 -0.0522 -0.0022 -0.3576 -0.0962 14 N :dyy 0.0016 -0.0056 0.0009 -0.0522 -0.0022 0.3576 -0.0962 15 N :dzz 0.0029 0.0034 -0.0116 -0.0640 0.0474 -0.0000 -0.2462 16 N :dxx 0.0004 -0.0008 -0.0071 -0.5836 0.1354 0.3540 -1.3583 17 N :dyy 0.0004 -0.0008 -0.0071 -0.5836 0.1354 -0.3540 -1.3583 18 N :dzz 0.0004 0.0099 -0.0207 -0.5925 0.0981 0.0000 -1.0066 19 N :fxxz -0.0003 -0.0000 0.0000 0.0037 0.0236 -0.0008 -0.0068 20 N :fyyz -0.0003 -0.0000 0.0000 0.0037 0.0236 0.0008 -0.0068 21 N :fzzz -0.0002 -0.0007 0.0008 0.0037 0.0185 0.0000 -0.0051 22 N :fxxz -0.0002 0.0005 -0.0018 0.0502 0.3988 -0.0018 -0.1492 23 N :fyyz -0.0002 0.0005 -0.0018 0.0502 0.3988 0.0018 -0.1492 24 N :fzzz -0.0003 -0.0026 0.0011 0.0582 0.3973 -0.0000 -0.1436 25 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 0.0338 -0.0255 26 N :g500 -0.0003 0.0009 -0.0001 -0.0180 0.0033 0.0000 -0.0510 27 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 0.0335 -0.0400 28 N :g500 -0.0002 0.0005 -0.0000 -0.0090 0.0017 -0.0338 -0.0255 29 N :g500 -0.0005 0.0007 0.0002 -0.0172 0.0039 -0.0335 -0.0400 30 N :g500 -0.0003 0.0007 -0.0003 -0.0086 0.0008 0.0000 -0.0125 Orbital 8 9 10 11 12 13 1 N :s -0.0812 -0.0372 0.0000 -0.0021 0.0000 0.4148 2 N :s -0.5401 -0.2378 0.0000 0.2482 0.0000 0.9584 3 N :s 0.6466 0.5590 0.0000 0.3657 -0.0000 -5.2592 4 N :s -1.3094 -1.7394 -0.0000 -1.2529 0.0000 8.3267 5 N :s -0.4718 0.1088 -0.0000 0.4237 0.0000 3.0496 6 N :pz -0.3790 0.5516 -0.0000 -0.5203 0.0000 -0.0738 7 N :pz -1.4977 2.2599 -0.0000 -0.0768 0.0000 -0.1274 8 N :pz 6.5011 -8.5325 -0.0000 0.8585 -0.0000 0.3342 9 N :pz -1.2942 0.4391 -0.0000 -0.3100 -0.0000 -0.0582 10 N :dxx -0.0042 -0.0189 0.0423 -0.0390 -0.1842 -0.1706 11 N :dyy -0.0042 -0.0189 -0.0423 -0.0390 0.1842 -0.1706 12 N :dzz 0.0716 0.0692 -0.0000 0.0863 -0.0000 -0.1547 13 N :dxx 0.1557 0.1870 -0.2610 0.4565 1.2794 -0.3371 14 N :dyy 0.1557 0.1870 0.2610 0.4565 -1.2794 -0.3371 15 N :dzz -0.1623 -0.1973 -0.0000 -0.7767 0.0000 -0.5179 16 N :dxx 0.0391 -0.0444 0.1064 -0.2800 -0.2765 -1.4474 17 N :dyy 0.0391 -0.0444 -0.1064 -0.2800 0.2765 -1.4474 18 N :dzz 0.7983 0.6697 0.0000 0.4384 -0.0000 -1.4721 19 N :fxxz -0.0405 0.0518 -0.0321 -0.0041 -0.0062 0.0022 20 N :fyyz -0.0405 0.0518 0.0321 -0.0041 0.0062 0.0022 21 N :fzzz -0.0319 0.0449 0.0000 0.0041 -0.0000 0.0054 22 N :fxxz -0.6874 1.0014 0.3240 -0.0742 0.0557 -0.0770 23 N :fyyz -0.6874 1.0014 -0.3240 -0.0742 -0.0557 -0.0770 24 N :fzzz -0.7045 1.0234 0.0000 -0.0115 0.0000 0.0081 25 N :g500 -0.0020 -0.0067 0.0196 -0.0179 -0.0890 -0.0562 26 N :g500 -0.0040 -0.0135 0.0000 -0.0358 -0.0000 -0.1124 27 N :g500 0.0155 0.0187 0.0183 0.0084 -0.0838 -0.1057 28 N :g500 -0.0020 -0.0067 -0.0196 -0.0179 0.0890 -0.0562 29 N :g500 0.0155 0.0187 -0.0183 0.0084 0.0838 -0.1057 30 N :g500 0.0232 0.0250 0.0000 0.0386 -0.0000 -0.0508 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186 2 N :px -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785 3 N :px -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244 4 N :px 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130 5 N :dxz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569 6 N :dxz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552 7 N :dxz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482 8 N :fxxx 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768 9 N :fxyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768 10 N :fxzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809 11 N :fxxx 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275 12 N :fxyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275 13 N :fxzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681 14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298 15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298 16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243 Orbital 8 9 10 11 1 N :px 0.0320 -0.2766 -0.0000 -4.1272 2 N :px -0.2560 -0.1062 0.0000 0.5925 3 N :px 0.9875 1.1685 0.0000 5.2893 4 N :px -0.0365 -0.0126 0.0000 0.8354 5 N :dxz -0.2336 -0.1772 -0.0000 0.2197 6 N :dxz 1.7385 1.2285 0.0000 -0.8670 7 N :dxz -0.5035 -0.1425 -0.0000 0.0713 8 N :fxxx -0.0015 -0.0385 -0.0037 0.1550 9 N :fxyy -0.0015 -0.0385 0.0111 0.1550 10 N :fxzz -0.0364 0.1181 0.0000 0.0441 11 N :fxxx -0.2556 -0.1300 -0.0064 -0.5288 12 N :fxyy -0.2556 -0.1300 0.0193 -0.5288 13 N :fxzz 0.1838 -0.2029 -0.0000 -0.4676 14 N :g500 -0.1149 0.0245 -0.1417 0.0895 15 N :g500 -0.1149 0.0245 0.4250 0.0895 16 N :g500 -0.0897 -0.3154 -0.0000 0.0875 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6175 0.3404 0.1674 -0.7934 0.2210 -0.0000 -0.7186 2 N :py -0.0011 -0.8127 -0.1714 -2.3217 -0.2343 0.0000 2.0785 3 N :py -0.0361 3.5375 0.7747 9.5095 1.0431 0.0000 -9.1244 4 N :py 0.0333 -1.1858 -0.1449 -0.8049 -0.1839 0.0000 0.8130 5 N :dyz -0.0042 -0.0184 0.1405 -0.0022 -0.2454 -0.0000 -0.0569 6 N :dyz -0.0070 0.0751 -0.5907 0.0254 1.6556 0.0000 0.4552 7 N :dyz -0.0296 -0.0485 0.6904 0.0916 -0.4457 -0.0000 -0.1482 8 N :fxxy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 -0.0476 0.0768 9 N :fyyy 0.0005 -0.0222 -0.0033 -0.0570 -0.0158 0.0159 0.0768 10 N :fyzz 0.0010 -0.0200 -0.0081 -0.0533 0.0089 0.0000 0.0809 11 N :fxxy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 0.4409 1.3275 12 N :fyyy 0.0033 -0.3814 -0.0804 -1.0668 -0.0915 -0.1470 1.3275 13 N :fyzz 0.0080 -0.3814 -0.0616 -1.0783 -0.4243 -0.0000 1.2681 14 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 -0.0063 -0.0298 15 N :g500 -0.0005 -0.0070 0.0563 -0.0012 -0.1135 0.0021 -0.0298 16 N :g500 -0.0012 -0.0090 0.0569 -0.0040 -0.1203 -0.0000 -0.0243 Orbital 8 9 10 11 1 N :py 0.0320 -0.2766 -0.0000 -4.1272 2 N :py -0.2560 -0.1062 0.0000 0.5925 3 N :py 0.9875 1.1685 0.0000 5.2893 4 N :py -0.0365 -0.0126 0.0000 0.8354 5 N :dyz -0.2336 -0.1772 -0.0000 0.2197 6 N :dyz 1.7385 1.2285 0.0000 -0.8670 7 N :dyz -0.5035 -0.1425 -0.0000 0.0713 8 N :fxxy -0.0015 -0.0385 0.0111 0.1550 9 N :fyyy -0.0015 -0.0385 -0.0037 0.1550 10 N :fyzz -0.0364 0.1181 0.0000 0.0441 11 N :fxxy -0.2556 -0.1300 0.0193 -0.5288 12 N :fyyy -0.2556 -0.1300 -0.0064 -0.5288 13 N :fyzz 0.1838 -0.2029 -0.0000 -0.4676 14 N :g500 -0.1149 0.0245 0.4250 0.0895 15 N :g500 -0.1149 0.0245 -0.1417 0.0895 16 N :g500 -0.0897 -0.3154 -0.0000 0.0875 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1599 0.0845 0.3685 -0.1836 0.0000 -0.6332 2.3699 2 N :dxy -0.7152 -0.5221 -2.5587 0.6928 -0.0000 2.2789 -8.7512 3 N :dxy 0.7079 0.2128 0.5530 -0.0416 0.0000 -0.2098 0.6737 4 N :fxyz -0.0016 -0.0643 0.0123 -0.0295 -0.0000 0.7968 0.2228 5 N :fxyz -0.0036 0.6480 -0.1114 0.0899 0.0000 -0.3227 -0.1045 6 N :g500 0.0677 0.0392 0.1779 -0.1485 0.2037 -0.2266 0.8729 7 N :g500 0.0677 0.0392 0.1779 -0.1485 -0.2037 -0.2266 0.8729 8 N :g500 0.0670 0.0365 0.1677 0.3604 0.0000 -0.2399 0.9281 Orbital 8 1 N :dxy -2.3261 2 N :dxy 14.0560 3 N :dxy -0.7492 5 N :fxyz 0.0134 6 N :g500 -1.5550 7 N :g500 -1.5550 8 N :g500 -1.5787 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7088 -0.0026 0.0284 -0.0688 0.0685 -0.0000 0.1649 2 N :s 0.0049 0.6959 -0.2362 -0.3724 0.0162 -0.0000 0.9113 3 N :s 0.0014 0.0127 -0.1068 0.4940 -1.1045 0.0000 -0.9922 4 N :s -0.0045 0.0126 -0.1913 0.6921 -1.4098 0.0000 -0.4419 5 N :s -0.0030 -0.0119 -1.6205 -2.9751 13.5952 -0.0000 0.7526 6 N :pz -0.0092 0.2180 0.3764 0.6727 0.2957 -0.0000 0.6782 7 N :pz 0.0061 -0.0031 0.1294 -0.0949 -0.2575 0.0000 0.2361 8 N :pz 0.0012 -0.0185 -0.4343 0.3345 0.8529 -0.0000 -0.2442 9 N :pz 0.0021 -0.0189 1.8766 -0.3895 -4.9823 0.0000 1.3319 10 N :dxx -0.0006 0.0023 -0.0077 0.0170 -0.0341 0.0808 -0.0356 11 N :dyy -0.0006 0.0023 -0.0077 0.0170 -0.0341 -0.0808 -0.0356 12 N :dzz -0.0009 0.0017 -0.0170 0.0316 -0.0094 0.0000 -0.0836 13 N :dxx 0.0015 -0.0015 -0.0254 0.0439 -0.0471 -0.3608 -0.1257 14 N :dyy 0.0015 -0.0015 -0.0254 0.0439 -0.0471 0.3608 -0.1257 15 N :dzz 0.0032 -0.0067 0.0549 -0.0027 -0.1774 -0.0000 0.1235 16 N :dxx 0.0005 0.0045 -0.0504 0.4113 -1.1434 0.4677 -0.6307 17 N :dyy 0.0005 0.0045 -0.0504 0.4113 -1.1434 -0.4677 -0.6307 18 N :dzz 0.0011 0.0014 -0.3239 0.7427 -0.5232 0.0000 -1.8809 19 N :fxxz -0.0002 0.0001 0.0062 -0.0056 -0.0082 0.0002 0.0142 20 N :fyyz -0.0002 0.0001 0.0062 -0.0056 -0.0082 -0.0002 0.0142 22 N :fxxz 0.0002 0.0008 0.0634 -0.0504 -0.0993 0.0032 0.1303 23 N :fyyz 0.0002 0.0008 0.0634 -0.0504 -0.0993 -0.0032 0.1303 24 N :fzzz 0.0000 0.0009 0.1013 -0.0886 -0.1891 0.0000 0.2654 25 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 0.0329 -0.0073 26 N :g500 -0.0003 0.0009 -0.0011 0.0088 -0.0262 0.0000 -0.0145 27 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 0.0336 -0.0335 28 N :g500 -0.0001 0.0005 -0.0006 0.0044 -0.0131 -0.0329 -0.0073 29 N :g500 -0.0004 0.0010 -0.0062 0.0138 -0.0165 -0.0336 -0.0335 30 N :g500 -0.0003 0.0006 -0.0087 0.0120 0.0039 0.0000 -0.0373 Orbital 8 9 10 11 12 1 N :s 0.1717 0.0410 0.0323 0.0000 0.3967 2 N :s 1.0761 0.2197 0.1227 0.0000 0.9176 3 N :s -2.4655 -1.0045 1.9093 -0.0000 -6.1299 4 N :s 1.2555 -1.2669 -3.9955 0.0000 8.6349 5 N :s 13.9047 1.0095 -7.0154 0.0000 8.8665 6 N :pz -0.2971 -0.2509 -0.5289 0.0000 -0.1854 7 N :pz -0.1750 -4.5977 0.1324 -0.0000 0.3351 8 N :pz -0.0878 19.4165 1.0886 0.0000 -2.1323 9 N :pz -4.1585 0.0382 3.0457 -0.0000 -1.6566 10 N :dxx -0.0741 -0.0059 0.0240 -0.1518 -0.1688 11 N :dyy -0.0741 -0.0059 0.0240 0.1518 -0.1688 12 N :dzz -0.0127 -0.0539 -0.0768 -0.0000 -0.1582 13 N :dxx -0.1207 -0.1294 -0.0645 1.1379 -0.4097 14 N :dyy -0.1207 -0.1294 -0.0645 -1.1379 -0.4097 15 N :dzz -0.3907 0.1362 0.8422 0.0000 -0.5947 16 N :dxx -2.0470 -0.6516 0.9751 -0.3331 -2.1542 17 N :dyy -2.0470 -0.6516 0.9751 0.3331 -2.1542 18 N :dzz -0.4243 -2.3912 -1.2464 -0.0000 -1.3942 19 N :fxxz -0.0071 -0.1026 0.0283 0.0061 0.0168 20 N :fyyz -0.0071 -0.1026 0.0283 -0.0061 0.0168 21 N :fzzz 0.0041 -0.0858 -0.0004 -0.0000 0.0186 22 N :fxxz -0.0553 -1.6915 0.1962 -0.0763 0.2508 23 N :fyyz -0.0553 -1.6915 0.1962 0.0763 0.2508 24 N :fzzz -0.2201 -2.0202 0.6828 -0.0000 0.1440 25 N :g500 -0.0285 -0.0045 0.0240 -0.0711 -0.0590 26 N :g500 -0.0571 -0.0089 0.0479 -0.0000 -0.1181 27 N :g500 -0.0351 -0.0160 -0.0011 -0.0770 -0.1148 28 N :g500 -0.0285 -0.0045 0.0240 0.0711 -0.0590 29 N :g500 -0.0351 -0.0160 -0.0011 0.0770 -0.1148 30 N :g500 0.0078 -0.0199 -0.0663 -0.0000 -0.0435 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917 2 N :px 0.0625 0.9156 1.0329 -2.6789 -0.0000 1.3721 -2.3897 3 N :px -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803 4 N :px 0.3056 1.9941 1.3131 -0.8102 -0.0000 1.1323 -0.6027 5 N :dxz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061 6 N :dxz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487 7 N :dxz 0.0099 -0.0764 -1.3645 -1.0612 -0.0000 -1.0666 -1.2198 8 N :fxxx 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679 9 N :fxyy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679 10 N :fxzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991 11 N :fxxx 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988 12 N :fxyy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988 13 N :fxzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292 14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408 15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408 16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583 Orbital 8 9 10 1 N :px -0.1589 0.0000 0.9305 2 N :px -0.6694 0.0000 -0.0785 3 N :px 2.7876 -0.0000 -1.3463 4 N :px 0.2128 -0.0000 -0.4482 5 N :dxz -0.0387 0.0000 0.8201 6 N :dxz -0.2109 -0.0000 -2.2990 7 N :dxz -1.2564 0.0000 0.7574 8 N :fxxx 0.0059 0.0112 -0.0127 9 N :fxyy 0.0059 -0.0337 -0.0127 10 N :fxzz -0.0707 -0.0000 -0.1122 11 N :fxxx -0.3923 0.0034 0.1324 12 N :fxyy -0.3923 -0.0101 0.1324 13 N :fxzz 0.6639 0.0000 -0.1341 14 N :g500 -0.0211 -0.1467 0.0663 15 N :g500 -0.0211 0.4402 0.0663 16 N :g500 -0.0044 0.0000 0.4342 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6733 -0.4188 0.4684 -0.5746 0.0000 -0.4355 0.5917 2 N :py 0.0625 0.9156 1.0329 -2.6789 0.0000 1.3721 -2.3897 3 N :py -0.3029 -3.9623 -4.2724 10.9149 -0.0000 -6.0599 10.1803 4 N :py 0.3056 1.9941 1.3131 -0.8102 0.0000 1.1323 -0.6027 5 N :dyz 0.0001 -0.0129 -0.1227 -0.0755 0.0000 -0.1440 -0.1061 6 N :dyz 0.0132 0.0767 0.5492 0.3599 -0.0000 1.3542 1.0487 7 N :dyz 0.0099 -0.0764 -1.3645 -1.0612 0.0000 -1.0666 -1.2198 8 N :fxxy 0.0022 0.0232 0.0277 -0.0587 -0.0462 0.0560 -0.0679 9 N :fyyy 0.0022 0.0232 0.0277 -0.0587 0.0154 0.0560 -0.0679 10 N :fyzz 0.0014 0.0225 0.0154 -0.0655 0.0000 0.0290 -0.0991 11 N :fxxy 0.0335 0.4178 0.4747 -1.1895 0.4724 0.8458 -1.3988 12 N :fyyy 0.0335 0.4178 0.4747 -1.1895 -0.1575 0.8458 -1.3988 13 N :fyzz 0.0317 0.4320 0.5491 -1.1748 0.0000 1.1135 -1.0292 14 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 0.0052 -0.0582 -0.0408 15 N :g500 -0.0004 -0.0050 -0.0421 -0.0273 -0.0017 -0.0582 -0.0408 16 N :g500 -0.0005 -0.0079 -0.0527 -0.0287 0.0000 -0.0849 -0.0583 Orbital 8 9 10 1 N :py -0.1589 -0.0000 0.9305 2 N :py -0.6694 0.0000 -0.0785 3 N :py 2.7876 0.0000 -1.3463 4 N :py 0.2128 -0.0000 -0.4482 5 N :dyz -0.0387 0.0000 0.8201 6 N :dyz -0.2109 -0.0000 -2.2990 7 N :dyz -1.2564 0.0000 0.7574 8 N :fxxy 0.0059 -0.0337 -0.0127 9 N :fyyy 0.0059 0.0112 -0.0127 10 N :fyzz -0.0707 -0.0000 -0.1122 11 N :fxxy -0.3923 -0.0101 0.1324 12 N :fyyy -0.3923 0.0034 0.1324 13 N :fyzz 0.6639 -0.0000 -0.1341 14 N :g500 -0.0211 0.4402 0.0663 15 N :g500 -0.0211 -0.1467 0.0663 16 N :g500 -0.0044 0.0000 0.4342 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1617 0.3036 -0.0717 0.0000 0.4505 -0.1852 1.8036 2 N :dxy -0.7216 -2.2758 0.5247 -0.0000 -1.7753 0.5894 -5.2972 3 N :dxy 0.9354 0.6662 -0.4442 0.0000 0.2293 -0.2265 0.6022 4 N :fxyz 0.0005 -0.0123 -0.0790 -0.0000 -0.2325 -0.8311 -0.0402 5 N :fxyz 0.0064 0.1527 0.9187 0.0000 -0.0712 0.5921 0.0618 6 N :g500 0.0658 0.1421 -0.0333 0.2045 0.1045 -0.0238 0.5066 7 N :g500 0.0658 0.1421 -0.0333 -0.2045 0.1045 -0.0238 0.5066 8 N :g500 0.0672 0.1541 -0.0175 0.0000 0.6481 -0.2361 0.3872 Orbital 8 1 N :dxy -3.1200 2 N :dxy 17.0407 3 N :dxy -1.1578 4 N :fxyz -0.0173 5 N :fxyz -0.0173 6 N :g500 -1.8568 7 N :g500 -1.8568 8 N :g500 -1.7914 Total CPU time used in SIRIUS : 0.60 seconds Total wall time used in SIRIUS : 0.29 seconds Date and time (Linux) : Sat Jan 25 13:31:18 2020 Host name : nazare054.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 : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.3460334705091697 Iter. 1: Coupled cluster CC2 energy : -109.3439636578701482 Iter. 2: Coupled cluster CC2 energy : -109.3712616681330303 Iter. 3: Coupled cluster CC2 energy : -109.3795018783624897 Iter. 4: Coupled cluster CC2 energy : -109.3795544175189605 Iter. 5: Coupled cluster CC2 energy : -109.3795884324939323 Iter. 6: Coupled cluster CC2 energy : -109.3796046967065791 Iter. 7: Coupled cluster CC2 energy : -109.3796109455430638 Iter. 8: Coupled cluster CC2 energy : -109.3796123070451216 Iter. 9: Coupled cluster CC2 energy : -109.3796115934311644 Iter. 10: Coupled cluster CC2 energy : -109.3796116835652157 Iter. 11: Coupled cluster CC2 energy : -109.3796115788881735 Iter. 12: Coupled cluster CC2 energy : -109.3796115753801956 CC2 energy converged to within 0.10D-07 is -109.379611575380 Final 2-norm of the CC vector function: 1.26741246D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7251904748 Total MP2 energy: -109.3460334705 Total CC2 energy: -109.3796115754 +--------------------------------------------+ ! 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: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5432054209 14.7813714137 2 0.6442998112 17.5322897087 3 0.6510002918 17.7146190610 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.836406154456185 @@ 1 2 -108.735311764188651 @@ 1 3 -108.728611283578374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6589 % Double Excitation Contribution : 7.3411 % ||T1||/||T2|| : 3.5527 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 | | 0.944552 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 144 58 | 39523 | 0.062027 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117295 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.192519 Printed all double excitations greater than 0.054189 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8829 % Double Excitation Contribution : 7.1171 % ||T1||/||T2|| : 3.6126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.675146 | | 3 3 | 1 1 | 97 | | 0.675146 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.109881 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | -0.089375 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.109881 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.089375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192752 Printed all double excitations greater than 0.053356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0756 % Double Excitation Contribution : 9.9244 % ||T1||/||T2|| : 3.0127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.383065 | | 2 2 | 1 1 | 82 | | 0.520569 | | 3 3 | 1 1 | 97 | | 0.520569 | | 5 5 | 1 2 | 140 | | 0.433014 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.084688 | | 6 6 2 2 | 2 1 1 1 | 86 85 | 32909 | 0.068479 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.141915 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.084688 | | 7 7 3 3 | 2 1 1 1 | 102 101 | 34421 | 0.068479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.189816 Printed all double excitations greater than 0.063006 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5210342933 14.1780643423 2 0.6123942134 16.6640942299 3 0.6418856143 17.4665960705 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.858577282053702 @@ 1 2 -108.767217361938052 @@ 1 3 -108.737725961045669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3578 % Double Excitation Contribution (+/-): 0.9776 % / 1.6646 % ||T1||/||T2|| : 6.0701 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 | | 0.961863 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | -0.044150 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | -0.044150 | | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.037033 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.057503 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.057503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0950 % Double Excitation Contribution (+/-): 1.3444 % / 1.5607 % ||T1||/||T2|| : 5.7812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.428544 | | 3 3 | 1 1 | 97 | | -0.428544 | | 5 5 | 1 2 | 140 | | 0.684213 | | 5 5 | 2 2 | 141 | | 0.282464 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.037624 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.048263 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.050482 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.037624 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.048263 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.050482 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.044902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.197074 Printed all double excitations greater than 0.034088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6666 % Double Excitation Contribution (+/-): 0.3577 % / 1.9757 % ||T1||/||T2|| : 6.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.692096 | | 3 3 | 1 1 | 97 | | 0.692096 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.030618 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.093631 | | 7 6 3 2 | 2 1 1 1 | 102 85 | (-) 34405 | -0.038019 | | 7 6 3 2 | 1 2 1 1 | 101 86 | (-) 34305 | -0.038019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030551 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4557837939 12.4025079327 2 0.5728396620 15.5877601334 3 0.6269018072 17.0588659368 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.923827781471331 @@ 2 2 -108.806771913379279 @@ 2 3 -108.752709768212299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9664 % Double Excitation Contribution : 17.0336 % ||T1||/||T2|| : 2.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.883426 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.097076 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.130625 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.231316 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.189305 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.096953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.182172 Printed all double excitations greater than 0.082543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8532 % Double Excitation Contribution : 4.1468 % ||T1||/||T2|| : 4.8078 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 | | 0.971591 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.070092 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050418 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.047735 | | 5 5 2 1 | 5 17 1 3 | 53 73 | 34805 | -0.042396 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.054826 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | 0.051877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195809 Printed all double excitations greater than 0.040727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9316 % Double Excitation Contribution : 7.0684 % ||T1||/||T2|| : 3.6259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.927819 | | 6 5 | 1 2 | 97 | | 0.218221 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.066888 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.076280 | | 6 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.063320 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.103051 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.100931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192802 Printed all double excitations greater than 0.053173 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3874637047 10.5434237369 2 0.5550380807 15.1033544645 3 0.6193635512 16.8537395585 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.992147870647258 @@ 2 2 -108.824573494702051 @@ 2 3 -108.760248024138889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3528 % Double Excitation Contribution (+/-): 0.9264 % / 2.7207 % ||T1||/||T2|| : 5.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.965160 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.044658 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.066462 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.065224 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.084627 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.049032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7217 % Double Excitation Contribution (+/-): 0.4052 % / 0.8731 % ||T1||/||T2|| : 8.7879 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 | | 0.966116 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | -0.024432 | | 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | -0.023108 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | 0.023060 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | -0.024352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0441 % Double Excitation Contribution (+/-): 0.9183 % / 2.0377 % ||T1||/||T2|| : 5.7298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.950644 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 2 5 2 2 | 98 144 | (+) 16114 | -0.038747 | | 8 1 5 3 | 1 11 1 1 | 55 64 | (+) 23169 | -0.040774 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.045832 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.039294 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.051174 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.052562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034386 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4557837939 12.4025079327 2 0.5728396620 15.5877601334 3 0.6269018072 17.0588659368 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.923827781471331 @@ 3 2 -108.806771913379279 @@ 3 3 -108.752709768212611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9664 % Double Excitation Contribution : 17.0336 % ||T1||/||T2|| : 2.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.883426 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | 32042 | 0.097076 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.189305 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.096953 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.231316 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.130625 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.182172 Printed all double excitations greater than 0.082543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8532 % Double Excitation Contribution : 4.1468 % ||T1||/||T2|| : 4.8078 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 | | 0.971591 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050418 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.070092 | | 7 6 1 2 | 13 1 2 1 | 29 85 | 36149 | -0.042396 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.047735 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | 0.051877 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.054826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195809 Printed all double excitations greater than 0.040727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9316 % Double Excitation Contribution : 7.0684 % ||T1||/||T2|| : 3.6259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.927819 | | 7 5 | 1 2 | 97 | | 0.218221 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.076280 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.066888 | | 7 1 1 5 | 16 6 1 2 | 16 149 | 43432 | 0.063320 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.100931 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.103051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.192802 Printed all double excitations greater than 0.053173 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3874637047 10.5434237369 2 0.5550380807 15.1033544645 3 0.6193635512 16.8537395585 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.992147870647244 @@ 3 2 -108.824573494702065 @@ 3 3 -108.760248024139202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3528 % Double Excitation Contribution (+/-): 0.9264 % / 2.7207 % ||T1||/||T2|| : 5.1399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.965160 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 10 21 2 2 | 26 49 | (-) 32042 | -0.044658 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.084627 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.049032 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.066462 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.065224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7217 % Double Excitation Contribution (+/-): 0.4052 % / 0.8731 % ||T1||/||T2|| : 8.7879 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 | | 0.966116 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | -0.024432 | | 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | -0.024352 | | 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | -0.023108 | | 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | -0.023060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022613 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0441 % Double Excitation Contribution (+/-): 0.9183 % / 2.0377 % ||T1||/||T2|| : 5.7298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.950644 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 6 1 2 | 1 145 | (+) 16129 | -0.038747 | | 8 2 5 1 | 1 10 1 3 | 55 40 | (+) 21489 | -0.040774 | | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.039294 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.045832 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.052562 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.051174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.197022 Printed all double excitations greater than 0.034386 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6442989169 17.5322653750 2 0.6509103921 17.7121727660 3 0.9554660626 25.9995541301 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.735312658435419 @@ 4 2 -108.728701183269294 @@ 4 3 -108.424145512740182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3565 % Double Excitation Contribution : 9.6435 % ||T1||/||T2|| : 3.0610 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 | | 0.665906 | | 3 2 | 1 1 | 25 | | 0.665897 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.117126 | | 7 5 2 1 | 7 5 1 3 | 31 61 | 41581 | 0.063775 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.099659 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.117128 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.099661 | | 4 6 5 2 | 7 14 2 1 | 71 98 | 44285 | 0.063776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.190112 Printed all double excitations greater than 0.062108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2723 % Double Excitation Contribution : 8.7277 % ||T1||/||T2|| : 3.2339 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 | | -0.669438 | | 3 2 | 1 1 | 25 | | 0.669442 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.101715 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.101714 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.101714 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.101714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.191073 Printed all double excitations greater than 0.059085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.2998 % Double Excitation Contribution : 74.7002 % ||T1||/||T2|| : 0.5820 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 | | 0.126225 | | 2 3 | 2 1 | 41 | | -0.320232 | | 3 2 | 1 1 | 25 | | 0.126227 | | 3 2 | 2 1 | 26 | | -0.320236 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.452336 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.404004 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.452322 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.404005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.100598 Printed all double excitations greater than 0.172859 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6418860173 17.4666070359 2 0.6506378763 17.7047572334 3 0.9557346700 26.0068633090 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.737725558073777 @@ 4 2 -108.728973699085245 @@ 4 3 -108.423876905349843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6667 % Double Excitation Contribution (+/-): 0.3577 % / 1.9757 % ||T1||/||T2|| : 6.4697 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 | | 0.692087 | | 3 2 | 1 1 | 25 | | 0.692106 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.051301 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.042334 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.051299 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.042332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.197653 Printed all double excitations greater than 0.030550 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2550 % Double Excitation Contribution (+/-): 0.3719 % / 2.3731 % ||T1||/||T2|| : 5.9523 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 | | 0.691047 | | 3 2 | 1 1 | 25 | | -0.691024 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.061666 | | 7 5 2 1 | 7 5 1 3 | 31 61 | (-) 41581 | 0.033377 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.043292 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.061667 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.043293 | | 4 6 5 2 | 7 14 2 1 | 71 98 | (-) 44285 | -0.033378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.197236 Printed all double excitations greater than 0.033136 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.8156 % Double Excitation Contribution (+/-): 0.4126 % / 28.7718 % ||T1||/||T2|| : 1.5577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 41 | | -0.427865 | | 3 2 | 2 1 | 26 | | -0.427864 | | 4 1 | 1 3 | 17 | | -0.536505 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.282618 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.243985 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.282611 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.243993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.168304 Printed all double excitations greater than 0.108045 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 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 0.2700703757 7.3489887557 2 0.3797964861 10.3347881044 3 0.5291605102 14.3991899525 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.109541199723012 @@ 5 2 -108.999815089297513 @@ 5 3 -108.850451065153834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0297 % Double Excitation Contribution : 2.9703 % ||T1||/||T2|| : 5.7155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.690175 | | 7 3 | 1 1 | 101 | | 0.690175 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.042120 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.042120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2526 % Double Excitation Contribution : 3.7474 % ||T1||/||T2|| : 5.0681 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 | | -0.460157 | | 5 1 | 2 3 | 58 | | -0.349545 | | 6 2 | 1 1 | 85 | | 0.549878 | | 7 3 | 1 1 | 101 | | 0.549878 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | -0.049888 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | -0.049888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.196217 Printed all double excitations greater than 0.038716 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4295 % Double Excitation Contribution : 6.5705 % ||T1||/||T2|| : 3.7709 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 | | 0.870653 | | 6 2 | 1 1 | 85 | | 0.241650 | | 7 3 | 1 1 | 101 | | 0.241650 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.082815 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.105140 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.105140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.193318 Printed all double excitations greater than 0.051266 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 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 0.1581347592 4.3030656890 2 0.2023805853 5.5070558640 3 0.4224929644 11.4966183792 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.221476816199782 @@ 5 2 -109.177230990053388 @@ 5 3 -108.957118611020277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3392 % Double Excitation Contribution (+/-): 0.2279 % / 0.4329 % ||T1||/||T2|| : 12.2608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690379 | | 7 3 | 1 1 | 101 | | 0.690379 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003765 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003439 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007074 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006314 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005881 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004340 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.003439 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004340 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.007074 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.006314 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005881 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003765 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.006829 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008369 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.012041 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.006776 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.007612 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003287 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003262 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.014176 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003287 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003262 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003521 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003492 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003607 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.010754 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.012041 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.011277 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.006776 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.008258 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007612 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.004262 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.014176 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | -0.006829 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.008369 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007680 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005776 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003484 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003484 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003500 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008801 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003792 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003624 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005640 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.008801 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.005640 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003483 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003452 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005261 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003483 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.007849 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.006039 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.007004 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005346 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005379 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004154 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008862 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006279 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006822 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003640 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003958 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.004033 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.008862 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006279 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003500 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.008801 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.005640 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.008801 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.003792 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003624 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.005640 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003452 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.005261 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003483 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003483 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.008862 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006279 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.005346 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.006039 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.007004 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.005379 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006822 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003640 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003958 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.004033 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006279 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.007849 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.004154 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.008862 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.010754 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.011277 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008258 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.004262 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007680 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005776 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003521 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003492 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.003252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2980 % Double Excitation Contribution (+/-): 0.1729 % / 0.5291 % ||T1||/||T2|| : 11.8931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.694041 | | 7 3 | 1 1 | 101 | | -0.694041 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003466 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.003459 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007253 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.006570 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.006005 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004650 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | 0.003459 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.004650 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007253 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.006570 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.006005 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003466 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.007140 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.008490 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.012049 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013228 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.009107 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004989 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009146 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006735 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004107 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003668 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004081 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004410 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.014620 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004107 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004081 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004410 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.011513 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.012049 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007982 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013228 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.007712 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.009107 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004989 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.014620 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007140 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.008490 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009146 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006735 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003668 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003499 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.008685 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.003985 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003744 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.005613 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003569 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005132 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008758 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.005985 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.007327 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005627 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.005322 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.003355 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003602 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.004577 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.008553 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006164 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003499 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.008685 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.003985 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.003744 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.005613 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003569 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005132 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005627 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.005985 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.007327 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.005322 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.003355 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006164 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.008758 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003602 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.004577 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.008553 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004811 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.004180 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.004086 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004695 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.004274 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004811 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.004180 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.011513 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007982 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.007712 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.004086 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004695 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.004274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4008 % Double Excitation Contribution (+/-): 0.5336 % / 1.0656 % ||T1||/||T2|| : 7.8442 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 | | 0.849512 | | 5 1 | 2 3 | 58 | | 0.474225 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.042919 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.042919 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.034379 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.034379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198394 Printed all double excitations greater than 0.025292 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2365967118 6.4381240267 2 0.4965448891 13.5116737561 3 0.6622605447 18.0210261287 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.143014863613857 @@ 6 2 -108.883066686233263 @@ 6 3 -108.717351030690324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9045 % Double Excitation Contribution : 6.0955 % ||T1||/||T2|| : 3.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.956696 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.071979 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.104915 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.126412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193809 Printed all double excitations greater than 0.049378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1509 % Double Excitation Contribution : 2.8491 % ||T1||/||T2|| : 5.8394 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 | 49 | | 0.876766 | | 5 2 | 2 1 | 50 | | 0.409375 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.035309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1636 % Double Excitation Contribution : 5.8364 % ||T1||/||T2|| : 4.0167 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 | 49 | | -0.389832 | | 5 2 | 2 1 | 50 | | 0.879508 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.088897 | | 5 1 1 2 | 27 22 1 1 | 27 67 | 11247 | 0.055443 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.099745 | | 7 1 3 2 | 5 11 1 1 | 105 56 | 9455 | 0.053102 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.051119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048317 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2015479365 5.4843983360 2 0.4531115837 12.3297933930 3 0.6527905902 17.7633355573 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.178063638912249 @@ 6 2 -108.926499991719439 @@ 6 3 -108.726820985225970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3329 % Double Excitation Contribution (+/-): 0.5203 % / 1.1467 % ||T1||/||T2|| : 7.6802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.977114 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.025888 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028814 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.051442 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.040309 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.040240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2368 % Double Excitation Contribution (+/-): 0.1861 % / 0.5771 % ||T1||/||T2|| : 11.4028 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 | 49 | | 0.847191 | | 5 2 | 2 1 | 50 | | 0.467805 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004682 | | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012715 | | 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003840 | | 5 2 1 1 | 10 5 3 2 | 66 20 | (-) 3296 | -0.003545 | | 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | -0.005112 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.009516 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007430 | | 6 2 2 1 | 7 5 1 2 | 91 20 | (-) 3321 | -0.003545 | | 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006256 | | 7 2 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004120 | | 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006350 | | 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007171 | | 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.004792 | | 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.003575 | | 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007171 | | 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | 0.003575 | | 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009063 | | 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | 0.006752 | | 1 2 5 1 | 7 8 2 3 | 150 38 | (-) 6440 | -0.003943 | | 1 2 5 1 | 21 10 1 3 | 137 40 | (-) 6767 | 0.003822 | | 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | 0.004122 | | 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | 0.003899 | | 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | -0.007197 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | -0.004320 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | -0.005207 | | 5 1 1 2 | 28 22 1 1 | 28 67 | (+) 11248 | 0.003965 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | -0.005477 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | -0.007363 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | -0.011611 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | -0.011672 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.008309 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.010560 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.005042 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (-) 11256 | -0.004747 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.008925 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (+) 9439 | -0.003939 | | 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | 0.005878 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.008805 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | -0.004419 | | 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | -0.005955 | | 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | -0.011616 | | 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.008681 | | 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.004939 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.015829 | | 1 1 5 2 | 13 11 2 1 | 156 56 | (-) 9506 | 0.004377 | | 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | -0.003819 | | 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.003726 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | 0.003900 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | 0.004353 | | 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | -0.004180 | | 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | -0.004008 | | 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.003708 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010023 | | 6 1 1 1 | 13 22 1 2 | 13 49 | (-) 24525 | 0.005929 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | -0.009276 | | 6 1 1 1 | 5 18 1 3 | 5 72 | (-) 27139 | 0.003999 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | -0.004391 | | 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | -0.004024 | | 6 1 1 1 | 6 19 1 3 | 6 73 | (-) 27254 | 0.004425 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (+) 27278 | 0.004886 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | -0.005053 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (+) 27279 | 0.006157 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | -0.007116 | | 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.008009 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.005262 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.004755 | | 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | -0.007268 | | 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | -0.007186 | | 6 1 1 1 | 5 20 1 3 | 5 74 | (+) 27367 | -0.003808 | | 6 1 1 1 | 6 20 1 3 | 6 74 | (-) 27368 | 0.003624 | | 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.005924 | | 6 1 1 1 | 13 21 1 3 | 13 75 | (-) 27489 | -0.003542 | | 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.003773 | | 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | 0.003857 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.009676 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.003687 | | 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004435 | | 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | -0.005086 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.005792 | | 5 1 2 1 | 18 18 1 3 | 66 72 | (-) 27200 | -0.003813 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004192 | | 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | 0.005348 | | 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | -0.003635 | | 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | 0.009010 | | 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | -0.005248 | | 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007227 | | 5 1 2 1 | 28 23 1 3 | 76 77 | (-) 27780 | -0.004193 | | 5 1 2 1 | 8 25 1 3 | 56 79 | (-) 27988 | -0.003876 | | 8 1 3 1 | 1 25 1 1 | 77 25 | (-) 21853 | 0.004471 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (+) 27446 | 0.004227 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005639 | | 8 1 3 1 | 3 23 1 3 | 79 77 | (-) 27783 | -0.004523 | | 8 1 3 1 | 6 23 1 3 | 82 77 | (+) 27786 | -0.003557 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.004668 | | 2 1 5 1 | 8 17 1 3 | 92 71 | (-) 27112 | 0.005603 | | 2 1 5 1 | 11 17 1 3 | 95 71 | (-) 27115 | 0.004806 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | 0.005416 | | 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | -0.003788 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (+) 27449 | 0.004507 | | 2 1 5 1 | 3 20 1 3 | 87 74 | (-) 27449 | -0.003917 | | 2 1 5 1 | 11 20 2 3 | 110 74 | (-) 27472 | 0.004401 | | 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.004331 | | 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.004399 | | 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.004331 | | 8 5 3 5 | 6 9 1 2 | 82 148 | (-) 35880 | 0.003519 | | 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | 0.007068 | | 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | -0.004002 | | 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004435 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (+) 42023 | -0.005689 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.003803 | | 5 3 3 2 | 21 14 1 1 | 77 38 | (+) 42373 | -0.003578 | | 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.005017 | | 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.005027 | | 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.007379 | | 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | 0.005150 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.010752 | | 6 3 3 1 | 10 9 1 3 | 50 39 | (-) 48844 | 0.003942 | | 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | -0.004221 | | 6 3 3 1 | 8 10 1 3 | 48 40 | (-) 48914 | -0.003580 | | 4 3 5 1 | 6 8 2 3 | 70 38 | (-) 48792 | -0.003517 | | 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.003879 | | 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | -0.007013 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.004494 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003848 | | 4 1 5 3 | 6 10 1 1 | 62 63 | (+) 50584 | -0.003965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.003494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0169 % Double Excitation Contribution (+/-): 0.5994 % / 1.3837 % ||T1||/||T2|| : 7.0303 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 | 49 | | -0.469668 | | 5 2 | 2 1 | 50 | | 0.836702 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (+) 11246 | 0.039145 | | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.044496 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.028580 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.038980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028165 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2365967118 6.4381240267 2 0.4965448891 13.5116737561 3 0.6622605447 18.0210261287 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.143014863613857 @@ 7 2 -108.883066686233278 @@ 7 3 -108.717351030690324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9045 % Double Excitation Contribution : 6.0955 % ||T1||/||T2|| : 3.9250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.956696 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051943 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.071979 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.126412 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.104915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.193809 Printed all double excitations greater than 0.049378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1509 % Double Excitation Contribution : 2.8491 % ||T1||/||T2|| : 5.8394 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 | 57 | | 0.876766 | | 5 3 | 2 1 | 58 | | 0.409375 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.035309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197130 Printed all double excitations greater than 0.033759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1636 % Double Excitation Contribution : 5.8364 % ||T1||/||T2|| : 4.0167 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 | 57 | | -0.389832 | | 5 3 | 2 1 | 58 | | 0.879508 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.099745 | | 5 1 1 3 | 7 14 2 1 | 35 67 | 11255 | 0.053102 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.088897 | | 7 1 3 3 | 13 3 1 1 | 113 56 | 9463 | 0.055443 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.051119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048317 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2015479365 5.4843983360 2 0.4531115837 12.3297933930 3 0.6527905902 17.7633355573 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.178063638912235 @@ 7 2 -108.926499991719439 @@ 7 3 -108.726820985225970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3329 % Double Excitation Contribution (+/-): 0.5203 % / 1.1467 % ||T1||/||T2|| : 7.6802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.977114 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (+) 6481 | 0.025888 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.028814 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.040309 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.040240 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.051442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198326 Printed all double excitations greater than 0.025823 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2368 % Double Excitation Contribution (+/-): 0.1861 % / 0.5771 % ||T1||/||T2|| : 11.4028 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 | 57 | | 0.847191 | | 5 3 | 2 1 | 58 | | 0.467805 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004682 | | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.012715 | | 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.003840 | | 5 3 1 1 | 8 5 3 2 | 64 20 | (-) 3294 | -0.003545 | | 5 3 1 1 | 18 5 3 2 | 74 20 | (-) 3304 | 0.003545 | | 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | -0.005112 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.009516 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | -0.007430 | | 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | -0.006256 | | 7 3 3 1 | 10 4 1 2 | 110 19 | (-) 3170 | -0.004120 | | 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | -0.006350 | | 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007171 | | 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | 0.003575 | | 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007171 | | 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.004792 | | 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.003575 | | 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009063 | | 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | 0.006752 | | 1 3 5 1 | 15 8 2 3 | 158 38 | (-) 6448 | -0.003943 | | 1 3 5 1 | 2 10 2 3 | 145 40 | (-) 6775 | 0.003822 | | 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | 0.004353 | | 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | -0.004180 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (+) 11231 | -0.003939 | | 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | 0.005878 | | 5 1 1 3 | 26 14 1 1 | 26 67 | (+) 11246 | 0.003965 | | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | -0.004419 | | 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | -0.005955 | | 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | -0.011616 | | 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.008681 | | 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.004939 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.015829 | | 5 1 1 3 | 22 14 3 1 | 78 67 | (-) 11298 | 0.004377 | | 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | -0.003819 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.008805 | | 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.003726 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | -0.005207 | | 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | -0.007363 | | 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | -0.011672 | | 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.010560 | | 1 1 5 3 | 6 3 1 1 | 122 56 | (-) 9472 | -0.004747 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.004494 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.008925 | | 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | 0.004122 | | 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | 0.003899 | | 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | -0.007197 | | 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004435 | | 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.003803 | | 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | -0.004008 | | 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.003708 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010023 | | 7 1 1 1 | 13 22 1 2 | 13 49 | (-) 32505 | 0.005929 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.009676 | | 5 1 3 1 | 21 25 1 1 | 77 25 | (-) 29833 | 0.004471 | | 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.004331 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.003687 | | 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004435 | | 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | -0.005086 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.005792 | | 7 2 1 2 | 2 3 3 1 | 34 84 | (-) 36516 | -0.003813 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004192 | | 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.008009 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.005262 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.004755 | | 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | -0.007268 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | -0.007068 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | 0.009010 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | 0.004002 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | -0.005248 | | 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | 0.005348 | | 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | -0.003635 | | 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007227 | | 7 2 1 2 | 12 8 3 1 | 44 89 | (-) 37096 | -0.004193 | | 7 2 1 2 | 15 8 3 1 | 47 89 | (-) 37099 | -0.004523 | | 7 2 1 2 | 9 10 1 1 | 9 91 | (+) 37289 | 0.003578 | | 7 2 1 2 | 9 10 1 1 | 9 91 | (-) 37289 | -0.003876 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (+) 36762 | 0.004227 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005639 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (+) 36765 | 0.004507 | | 8 2 2 2 | 7 5 1 1 | 55 86 | (-) 36765 | -0.003917 | | 8 2 2 2 | 2 8 1 1 | 50 89 | (+) 37102 | -0.003557 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.004668 | | 5 2 3 2 | 4 2 1 1 | 60 83 | (-) 36428 | 0.005603 | | 5 2 3 2 | 7 2 1 1 | 63 83 | (-) 36431 | 0.004806 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | 0.005416 | | 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | -0.003788 | | 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | -0.007186 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.005017 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.005924 | | 5 2 3 2 | 24 5 1 1 | 80 86 | (-) 36790 | -0.003542 | | 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.004331 | | 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.004399 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (+) 36454 | 0.005689 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | -0.004391 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | -0.009276 | | 3 2 5 2 | 3 2 2 1 | 102 83 | (-) 36470 | 0.003999 | | 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | -0.004024 | | 3 2 5 2 | 4 3 1 1 | 88 84 | (-) 36570 | 0.004425 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (+) 36594 | 0.004886 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | -0.005053 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (+) 36595 | 0.006157 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | -0.007116 | | 3 2 5 2 | 3 4 1 1 | 87 85 | (+) 36683 | -0.003808 | | 3 2 5 2 | 4 4 1 1 | 88 85 | (-) 36684 | 0.003624 | | 3 2 5 2 | 9 5 1 1 | 93 86 | (-) 36803 | 0.004401 | | 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.003773 | | 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | 0.003857 | | 5 5 3 5 | 26 9 1 2 | 82 148 | (-) 43860 | 0.003519 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003848 | | 8 1 1 2 | 1 19 3 1 | 17 64 | (-) 50611 | -0.003517 | | 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.007379 | | 7 1 2 2 | 8 20 1 1 | 32 65 | (-) 50698 | 0.003580 | | 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | -0.003900 | | 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | 0.005150 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.010752 | | 6 1 3 2 | 2 19 1 1 | 42 64 | (-) 50636 | 0.003942 | | 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | -0.004221 | | 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.003879 | | 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | -0.007013 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | 0.004320 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (+) 50586 | 0.003965 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.005027 | | 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | 0.005477 | | 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | 0.011611 | | 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.008309 | | 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.005042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.199235 Printed all double excitations greater than 0.003494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0169 % Double Excitation Contribution (+/-): 0.5994 % / 1.3837 % ||T1||/||T2|| : 7.0303 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 | 57 | | -0.469668 | | 5 3 | 2 1 | 58 | | 0.836702 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.038980 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.044496 | | 4 1 5 2 | 6 18 1 1 | 62 63 | (+) 50584 | -0.039145 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.028580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198007 Printed all double excitations greater than 0.028165 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2424842666 6.5983325430 2 0.2700704338 7.3489903371 3 0.7578257490 20.6214876200 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.137127308790468 @@ 8 2 -109.109541141608503 @@ 8 3 -108.621785826387878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5141 % Double Excitation Contribution : 2.4859 % ||T1||/||T2|| : 6.2631 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 | 41 | | -0.690328 | | 7 2 | 1 1 | 25 | | 0.690331 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | -0.006813 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009602 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | 0.006811 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009602 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | 0.006978 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.014543 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.013455 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.011963 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | -0.006978 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.014542 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.013455 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.011963 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.010873 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.008411 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010271 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.008405 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008494 | | 1 3 5 2 | 4 1 2 1 | 147 25 | 4227 | 0.006312 | | 1 3 5 2 | 19 1 2 1 | 162 25 | 4242 | -0.006312 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.028908 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.020567 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.018051 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.008267 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.008251 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.025188 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.024326 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.017986 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.008181 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.008251 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008700 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.006432 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008491 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.025189 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.024327 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.017986 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.008181 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.008251 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.028907 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.020567 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.018051 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.008266 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.008251 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008702 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.006432 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010272 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.008405 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.010872 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.008411 | | 5 8 1 5 | 5 6 1 1 | 5 60 | 10035 | 0.006389 | | 5 8 1 5 | 20 6 1 1 | 20 60 | 10050 | -0.006388 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.007163 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.018592 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.011607 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.018591 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.011607 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007499 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.010643 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.006899 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.006898 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.006663 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.006662 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.006851 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.006851 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.018537 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.018537 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.012759 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.012759 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.007163 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.018591 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.011607 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.018591 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.011607 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.006898 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007501 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.010643 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.006899 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.018536 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.006851 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.006662 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.006662 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.006851 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.012759 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.012759 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.018536 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.008492 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.008251 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.010353 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.006897 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.010954 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.006417 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.006903 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.006439 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008701 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.006432 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006708 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.009686 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.008251 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007059 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.008492 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.009686 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008251 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.006439 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008701 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.008251 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.006432 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006709 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.010956 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.006903 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007060 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.010355 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.006897 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.006418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197498 Printed all double excitations greater than 0.006307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0298 % Double Excitation Contribution : 2.9702 % ||T1||/||T2|| : 5.7155 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 | 41 | | 0.690175 | | 7 2 | 1 1 | 25 | | 0.690174 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.042120 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.042120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1089 % Double Excitation Contribution : 5.8911 % ||T1||/||T2|| : 3.9969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.676909 | | 7 2 | 2 1 | 26 | | 0.676845 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.064502 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.074955 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.074944 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.064515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.194020 Printed all double excitations greater than 0.048543 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2023794023 5.5070236729 2 0.2400573351 6.5322923788 3 0.7540829984 20.5196421952 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.177232173053241 @@ 8 2 -109.139554240244365 @@ 8 3 -108.625528576998207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2980 % Double Excitation Contribution (+/-): 0.1729 % / 0.5291 % ||T1||/||T2|| : 11.8929 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 | 41 | | 0.694035 | | 7 2 | 1 1 | 25 | | 0.694049 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.003460 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.004650 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.003461 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.004650 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003466 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.007253 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.006570 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.006006 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003466 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.007253 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.006570 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.006005 | | 5 3 1 2 | 25 12 1 1 | 25 36 | (-) 5975 | 0.004079 | | 5 3 1 2 | 27 12 1 1 | 27 36 | (-) 5977 | -0.003391 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005309 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.004261 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.012150 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.009447 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.008171 | | 1 3 5 2 | 12 11 1 1 | 128 35 | (-) 5908 | -0.003452 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.014515 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.010921 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.009428 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.004331 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.011513 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.014518 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.007983 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.010922 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.007712 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.009428 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.004331 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.012148 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.009447 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.008170 | | 5 2 1 3 | 17 3 3 1 | 73 42 | (-) 7043 | -0.003452 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005308 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.004261 | | 1 2 5 3 | 24 3 1 1 | 140 42 | (-) 7110 | 0.004080 | | 1 2 5 3 | 26 3 1 1 | 142 42 | (-) 7112 | -0.003391 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003499 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.008685 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.005613 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.003985 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003745 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003568 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.005131 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.008759 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.005986 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.007327 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.005627 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.005323 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.003354 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.003602 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.004576 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004695 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.008554 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006165 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003499 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.003985 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003745 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.008685 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.005613 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003569 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.005132 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.008554 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.005627 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.005986 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.007327 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.005322 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.003354 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006165 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.008759 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.003602 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.004576 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004695 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004811 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.004180 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.004086 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003682 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.005220 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004274 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003366 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004811 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.004180 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003368 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004274 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.011512 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007982 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.007712 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.004086 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.005220 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003352 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.2084 % / 0.7090 % ||T1||/||T2|| : 10.3925 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 | 41 | | 0.695722 | | 7 2 | 1 1 | 25 | | -0.695715 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.020933 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.020933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3369 % Double Excitation Contribution (+/-): 0.3776 % / 1.2855 % ||T1||/||T2|| : 7.6894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.688336 | | 7 2 | 2 1 | 26 | | 0.688341 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.028132 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.033291 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.033286 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.028136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025792 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.3796115753801956 Iter. 1: Coupled cluster CCSD energy : -109.1942115279635459 Iter. 2: Coupled cluster CCSD energy : -109.2628943997071929 Iter. 3: Coupled cluster CCSD energy : -109.2678050299259240 Iter. 4: Coupled cluster CCSD energy : -109.2727535129114500 Iter. 5: Coupled cluster CCSD energy : -109.2741917838892931 Iter. 6: Coupled cluster CCSD energy : -109.2745204652051569 Iter. 7: Coupled cluster CCSD energy : -109.2746201204379304 Iter. 8: Coupled cluster CCSD energy : -109.2746521948459701 Iter. 9: Coupled cluster CCSD energy : -109.2746531578781628 Iter. 10: Coupled cluster CCSD energy : -109.2746532870653908 Iter. 11: Coupled cluster CCSD energy : -109.2746535451760650 Iter. 12: Coupled cluster CCSD energy : -109.2746535466248616 CCSD energy converged to within 0.10D-07 is -109.274653546625 Final 2-norm of the CC vector function: 1.86053783D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7251904748 Total RSTAR energy: -109.3796115754 Total CCSD energy: -109.2746535466 +--------------------------------------------+ ! 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: 59609 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 0.3578068896 9.7364207449 2 0.4916230811 13.3777445452 3 0.4976304033 13.5412120977 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.916846657062294 @@ 1 2 -108.783030465563357 @@ 1 3 -108.777023143363650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4871 % Double Excitation Contribution : 98.5129 % ||T1||/||T2|| : 0.1229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.072247 | | 2 2 | 2 1 | 83 | | -0.026958 | | 3 3 | 1 1 | 97 | | -0.072247 | | 3 3 | 2 1 | 98 | | -0.026958 | | 5 5 | 1 2 | 140 | | -0.031248 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.383699 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.383699 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.752546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9347 Printed all single excitations greater than 0.024389 Printed all double excitations greater than 0.198507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.0031 % Double Excitation Contribution : 79.9969 % ||T1||/||T2|| : 0.5000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.298350 | | 3 3 | 1 1 | 97 | | 0.298350 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.535761 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.535761 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.200108 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.200108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9122 Printed all single excitations greater than 0.089450 Printed all double excitations greater than 0.178882 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1885 % Double Excitation Contribution : 98.8115 % ||T1||/||T2|| : 0.1097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.071430 | | 3 3 | 1 1 | 97 | | 0.071430 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.640860 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.640860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9119 Printed all single excitations greater than 0.021804 Printed all double excitations greater than 0.198808 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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 0.3563641542 9.6971619175 2 0.5305909423 14.4381139892 3 0.5350686571 14.5599588076 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.918289392463691 @@ 1 2 -108.744062604326118 @@ 1 3 -108.739584889503391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4101 % Double Excitation Contribution (+/-): 0.0783 % / 99.5116 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.040219 | | 3 3 | 1 1 | 97 | | -0.040219 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.968004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.012808 Printed all double excitations greater than 0.199589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3519 % Double Excitation Contribution (+/-): 0.3334 % / 1.3147 % ||T1||/||T2|| : 7.7251 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 | | 0.962425 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | -0.027192 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.040531 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.040531 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198345 Printed all double excitations greater than 0.025676 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7693 % Double Excitation Contribution (+/-): 5.6927 % / 55.5380 % ||T1||/||T2|| : 0.7957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.423524 | | 3 3 | 1 1 | 97 | | 0.423524 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.708186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.124530 Printed all double excitations greater than 0.156500 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.4103494362 11.1661761694 2 0.5262794901 14.3207934064 3 0.5382646175 14.6469253132 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.864304110401079 @@ 2 2 -108.748374056544932 @@ 2 3 -108.736388929131209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.4390 % Double Excitation Contribution : 51.5610 % ||T1||/||T2|| : 0.9693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.676672 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.536551 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.177901 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.363336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.139196 Printed all double excitations greater than 0.143612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8353 % Double Excitation Contribution : 60.1647 % ||T1||/||T2|| : 0.8137 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 | | 0.164900 | | 6 5 | 1 2 | 97 | | 0.598019 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.203559 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.409012 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.534287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.126230 Printed all double excitations greater than 0.155132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3107 % Double Excitation Contribution : 9.6893 % ||T1||/||T2|| : 3.0530 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 | | 0.923082 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.150213 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | 0.063274 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.146110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.190064 Printed all double excitations greater than 0.062255 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.3735229296 10.1640759489 2 0.4221938984 11.4884803815 3 0.4835132767 13.1570655427 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.901130617013337 @@ 2 2 -108.852459648186127 @@ 2 3 -108.791140269931617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9922 % Double Excitation Contribution (+/-): 0.1306 % / 4.8773 % ||T1||/||T2|| : 4.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.956803 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.130787 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.049451 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.110193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194928 Printed all double excitations greater than 0.044756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1144 % Double Excitation Contribution (+/-): 10.9311 % / 83.9545 % ||T1||/||T2|| : 0.2322 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 | | -0.069734 | | 2 1 | 1 3 | 31 | | -0.177812 | | 2 1 | 2 3 | 32 | | -0.050482 | | 2 1 | 3 3 | 33 | | 0.049497 | | 6 5 | 1 2 | 97 | | 0.079087 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.607098 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.316920 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.634608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.045230 Printed all double excitations greater than 0.194818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4462 % Double Excitation Contribution (+/-): 36.1742 % / 44.3796 % ||T1||/||T2|| : 0.4913 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 | | -0.111635 | | 6 5 | 1 2 | 97 | | 0.413502 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.583480 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.500498 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.388674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.088196 Printed all double excitations greater than 0.179504 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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 0.4103494362 11.1661761694 2 0.5262794901 14.3207934064 3 0.5382646175 14.6469253132 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.864304110401065 @@ 3 2 -108.748374056544918 @@ 3 3 -108.736388929131238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.4390 % Double Excitation Contribution : 51.5610 % ||T1||/||T2|| : 0.9693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.676672 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.177901 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.536551 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.363336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.139196 Printed all double excitations greater than 0.143612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8353 % Double Excitation Contribution : 60.1647 % ||T1||/||T2|| : 0.8137 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 | | 0.164900 | | 7 5 | 1 2 | 97 | | 0.598019 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.203559 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.534287 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.409012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.126230 Printed all double excitations greater than 0.155132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3107 % Double Excitation Contribution : 9.6893 % ||T1||/||T2|| : 3.0530 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 | | 0.923082 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.150213 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | 0.063274 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.146110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9487 Printed all single excitations greater than 0.190064 Printed all double excitations greater than 0.062255 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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 0.3735229296 10.1640759489 2 0.4221938984 11.4884803815 3 0.4835132767 13.1570655427 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.901130617013322 @@ 3 2 -108.852459648186112 @@ 3 3 -108.791140269931603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9922 % Double Excitation Contribution (+/-): 0.1306 % / 4.8773 % ||T1||/||T2|| : 4.3553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.956803 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.130787 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.049451 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.110193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194928 Printed all double excitations greater than 0.044756 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1144 % Double Excitation Contribution (+/-): 10.9311 % / 83.9545 % ||T1||/||T2|| : 0.2322 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 | | -0.069734 | | 3 1 | 1 3 | 31 | | -0.177812 | | 3 1 | 2 3 | 32 | | -0.050482 | | 3 1 | 3 3 | 33 | | 0.049497 | | 7 5 | 1 2 | 97 | | 0.079087 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.607098 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.316920 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.634608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.045230 Printed all double excitations greater than 0.194818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.4462 % Double Excitation Contribution (+/-): 36.1742 % / 44.3796 % ||T1||/||T2|| : 0.4913 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 | | -0.111635 | | 7 5 | 1 2 | 97 | | 0.413502 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.500498 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.583480 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.388674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.088196 Printed all double excitations greater than 0.179504 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 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 0.4180416824 11.3754928366 2 0.4916230565 13.3777438767 3 0.4976302768 13.5412086557 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.856611864186149 @@ 4 2 -108.783030490133200 @@ 4 3 -108.777023269853117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||T1||/||T2|| : 0.0176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | -0.011909 | | 2 3 | 11 1 | 50 | | -0.003609 | | 3 2 | 5 1 | 29 | | 0.011909 | | 3 2 | 11 1 | 35 | | 0.003609 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.488186 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.488183 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.488183 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.488186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.003529 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.9341 % Double Excitation Contribution : 88.0659 % ||T1||/||T2|| : 0.3681 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 | | -0.230448 | | 3 2 | 1 1 | 25 | | -0.230448 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.568392 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.259259 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.568391 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.259259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.069092 Printed all double excitations greater than 0.187687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6221 % Double Excitation Contribution : 99.3779 % ||T1||/||T2|| : 0.0791 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 | | 0.051677 | | 3 2 | 1 1 | 25 | | 0.051677 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.321277 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.606111 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.321277 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.606110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.015774 Printed all double excitations greater than 0.199377 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 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 0.3563641514 9.6971618411 2 0.4153782231 11.3030164212 3 0.5134494435 13.9716700807 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.918289395273803 @@ 4 2 -108.859275323526091 @@ 4 3 -108.761204103079308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4101 % Double Excitation Contribution (+/-): 0.0783 % / 99.5116 % ||T1||/||T2|| : 0.0642 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 | | -0.040219 | | 3 2 | 1 1 | 25 | | -0.040219 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.488821 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.479183 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.488821 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.479183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.012809 Printed all double excitations greater than 0.199589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8526 % Double Excitation Contribution (+/-): 0.1863 % / 97.9611 % ||T1||/||T2|| : 0.1374 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 | | -0.090332 | | 3 2 | 1 1 | 25 | | 0.090332 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.497126 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.465468 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.497126 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.465468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.027222 Printed all double excitations greater than 0.198139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0310 % Double Excitation Contribution (+/-): 4.8572 % / 65.1119 % ||T1||/||T2|| : 0.6551 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 | | 0.367080 | | 3 2 | 1 1 | 25 | | -0.367080 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.242987 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.343809 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.382325 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.343809 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.382325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.109601 Printed all double excitations greater than 0.167295 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 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 0.2091785494 5.6920378764 2 0.3531823814 9.6105814770 3 0.5528261414 15.0431645356 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.065474997218246 @@ 5 2 -108.921471165203570 @@ 5 3 -108.721827405201779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4721 % Double Excitation Contribution : 4.5279 % ||T1||/||T2|| : 4.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.683336 | | 7 3 | 1 1 | 101 | | 0.683336 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.047942 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.057907 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | -0.057907 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.047942 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.055481 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.055481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.195420 Printed all double excitations greater than 0.042558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7540 % Double Excitation Contribution : 4.2460 % ||T1||/||T2|| : 4.7488 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 | | -0.477512 | | 5 1 | 2 3 | 58 | | -0.391775 | | 6 2 | 1 1 | 85 | | 0.523205 | | 7 3 | 1 1 | 101 | | 0.523205 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.048007 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.048007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041212 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1951 % Double Excitation Contribution : 5.8049 % ||T1||/||T2|| : 4.0282 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 | | 0.832792 | | 6 2 | 1 1 | 85 | | 0.265437 | | 7 3 | 1 1 | 101 | | 0.265437 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053859 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.068031 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.072077 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.072077 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.050900 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.050900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9260 Printed all single excitations greater than 0.194108 Printed all double excitations greater than 0.048187 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 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 0.0789741820 2.1489968098 2 0.1383569420 3.7648839073 3 0.3945011150 10.7349214112 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.195679364597765 @@ 5 2 -109.136296604608873 @@ 5 3 -108.880152431636276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4050 % Double Excitation Contribution (+/-): 0.1734 % / 0.4216 % ||T1||/||T2|| : 12.9259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690074 | | 7 3 | 1 1 | 101 | | 0.690074 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003870 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003396 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006044 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005804 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005145 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003934 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.003934 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006044 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005804 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005145 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003870 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003396 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.003560 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004997 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.003308 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003770 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003748 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.007364 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003218 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.003308 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003770 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003748 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003218 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003357 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003169 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003180 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007885 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004997 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.009279 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.006178 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (+) 16785 | -0.003335 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.007364 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003560 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006713 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004882 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003129 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003129 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003924 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010203 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004594 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004092 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006202 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010203 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006202 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.004692 | | 6 2 1 1 | 11 3 1 3 | 11 33 | (-) 32049 | 0.003161 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003173 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004012 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003217 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003520 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006246 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003630 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003365 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004692 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003538 | | 2 2 5 1 | 5 2 2 3 | 104 32 | (-) 32028 | -0.003161 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011771 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003498 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004322 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005980 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004473 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004283 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005212 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010413 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006844 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006623 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003259 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003792 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003612 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010413 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.006844 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003534 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003514 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003924 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010203 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006202 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010203 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004594 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004092 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006202 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003173 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004012 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003217 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003520 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006246 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.004692 | | 3 3 5 1 | 14 2 1 3 | 98 32 | (-) 44790 | 0.003161 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003630 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003365 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.004692 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003538 | | 3 3 5 1 | 13 2 2 3 | 112 32 | (-) 44804 | 0.003161 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010413 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.006844 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004473 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004322 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.005980 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004283 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006623 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003259 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003792 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003612 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.006844 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011771 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003498 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.005212 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010413 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003534 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003514 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007885 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.009279 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.006178 | | 8 2 1 3 | 4 1 3 1 | 20 40 | (+) 56754 | 0.003335 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006713 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004882 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003357 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003169 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3045 % Double Excitation Contribution (+/-): 0.0946 % / 0.6009 % ||T1||/||T2|| : 11.9494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.693626 | | 7 3 | 1 1 | 101 | | -0.693626 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003793 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | 0.003366 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006397 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005769 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005310 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003981 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003981 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006397 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005769 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005310 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003793 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003366 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.015703 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.014474 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.010431 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.005288 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009782 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006580 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003687 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004572 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003529 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003536 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004020 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004058 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006553 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003687 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003536 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004572 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004020 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004058 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.015703 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.014474 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.010431 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.005288 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.006553 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009782 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006580 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003529 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003998 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010424 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004663 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004162 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006247 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003402 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003636 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003438 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003357 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006012 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003928 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004214 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003526 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.012201 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003528 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.003474 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005815 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004439 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003759 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003828 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004109 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.005442 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003368 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010337 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.006787 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003487 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003389 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003497 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.003998 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003402 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.010424 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004663 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004162 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006247 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003636 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003438 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | 0.003357 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006012 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.003928 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004214 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003526 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003487 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004439 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003828 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.003474 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005815 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003759 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004109 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003368 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.006787 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.012201 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003528 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.005442 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.010337 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003389 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003497 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.004975 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005313 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003381 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.006702 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005663 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.004648 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.005813 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004023 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.004975 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005313 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003381 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.006702 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005663 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.004648 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.005813 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.003336 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7323 % Double Excitation Contribution (+/-): 0.2182 % / 1.0496 % ||T1||/||T2|| : 8.8250 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 | | 0.810935 | | 5 1 | 2 3 | 58 | | 0.532150 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.031053 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.031053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198728 Printed all double excitations greater than 0.022519 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.2105456068 5.7292373991 2 0.4408123645 11.9951146152 3 0.6276066888 17.0780467408 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.064107939871960 @@ 6 2 -108.833841182114170 @@ 6 3 -108.647046857856239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5250 % Double Excitation Contribution : 5.4750 % ||T1||/||T2|| : 4.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.960071 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.057230 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.073296 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.123229 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8951 % Double Excitation Contribution : 4.1049 % ||T1||/||T2|| : 4.8333 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 | 49 | | 0.843720 | | 5 2 | 2 1 | 50 | | 0.453624 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.062397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7092 % Double Excitation Contribution : 8.2908 % ||T1||/||T2|| : 3.3259 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 | 49 | | -0.433161 | | 5 2 | 2 1 | 50 | | 0.842492 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | 0.068602 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | 0.150356 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.059980 | | 8 3 1 1 | 6 9 1 3 | 6 39 | 48800 | 0.069771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057588 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.1674952726 4.5577782169 2 0.3947177742 10.7408170084 3 0.6214860686 16.9114961942 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.107158273994102 @@ 6 2 -108.879935772421135 @@ 6 3 -108.653167478010559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7559 % Double Excitation Contribution (+/-): 0.1985 % / 1.0457 % ||T1||/||T2|| : 8.9093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.978338 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024156 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.043592 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.022581 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.029538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0591 % Double Excitation Contribution (+/-): 0.1355 % / 0.8055 % ||T1||/||T2|| : 10.2606 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 | 49 | | 0.823592 | | 5 2 | 2 1 | 50 | | 0.504737 | | 5 2 | 3 1 | 51 | | 0.201177 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.024735 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.019815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9669 % Double Excitation Contribution (+/-): 0.2547 % / 1.7784 % ||T1||/||T2|| : 6.9417 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 | 49 | | -0.515538 | | 5 2 | 2 1 | 50 | | 0.820803 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 26 22 1 1 | 26 67 | (-) 11246 | 0.042050 | | 7 1 3 2 | 4 11 1 1 | 104 56 | (-) 9454 | 0.042399 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.040863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197956 Printed all double excitations greater than 0.028517 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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 0.2105456068 5.7292373991 2 0.4408123645 11.9951146152 3 0.6276066888 17.0780467408 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.064107939871946 @@ 7 2 -108.833841182114199 @@ 7 3 -108.647046857856253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5250 % Double Excitation Contribution : 5.4750 % ||T1||/||T2|| : 4.1551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.960071 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.057230 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.123229 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.073296 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.194448 Printed all double excitations greater than 0.046798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8951 % Double Excitation Contribution : 4.1049 % ||T1||/||T2|| : 4.8333 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 | 57 | | 0.843720 | | 5 3 | 2 1 | 58 | | 0.453624 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.062397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.195852 Printed all double excitations greater than 0.040521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7092 % Double Excitation Contribution : 8.2908 % ||T1||/||T2|| : 3.3259 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 | 57 | | -0.433161 | | 5 3 | 2 1 | 58 | | 0.842492 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | 0.150356 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.059980 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | 0.068602 | | 4 1 5 2 | 6 18 1 1 | 62 63 | 50584 | 0.069771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.191530 Printed all double excitations greater than 0.057588 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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 0.1674952726 4.5577782169 2 0.3947177742 10.7408170084 3 0.6214860686 16.9114961942 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.107158273994088 @@ 7 2 -108.879935772421149 @@ 7 3 -108.653167478010573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7559 % Double Excitation Contribution (+/-): 0.1985 % / 1.0457 % ||T1||/||T2|| : 8.9093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.978338 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.024156 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.022581 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.029538 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.043592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.198752 Printed all double excitations greater than 0.022308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0591 % Double Excitation Contribution (+/-): 0.1355 % / 0.8055 % ||T1||/||T2|| : 10.2606 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 | 57 | | 0.823592 | | 5 3 | 2 1 | 58 | | 0.504737 | | 5 3 | 3 1 | 59 | | 0.201177 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.024735 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.019815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9669 % Double Excitation Contribution (+/-): 0.2547 % / 1.7784 % ||T1||/||T2|| : 6.9417 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 | 57 | | -0.515538 | | 5 3 | 2 1 | 58 | | 0.820803 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 2 1 | 34 67 | (-) 11254 | 0.042399 | | 7 1 3 3 | 12 3 1 1 | 112 56 | (-) 9462 | 0.042050 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.040863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.197956 Printed all double excitations greater than 0.028517 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 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 0.1871451647 5.0924789797 2 0.2091787882 5.6920443748 3 0.7167047225 19.5025275683 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.087508381924707 @@ 8 2 -109.065474758404420 @@ 8 3 -108.557948824152675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8482 % Double Excitation Contribution : 3.1518 % ||T1||/||T2|| : 5.5432 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 | 41 | | -0.687221 | | 7 2 | 1 1 | 25 | | 0.687221 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007580 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007580 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.011552 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010909 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.009879 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.011552 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010909 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.009879 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.012403 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007925 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010293 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007717 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.010810 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.032122 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.018183 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.016951 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007623 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010826 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.025031 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.023410 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.017213 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.007744 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010826 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.011791 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008099 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.010810 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.025031 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.023410 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.017213 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.007744 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010826 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.032122 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.018183 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.016951 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007623 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010826 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.011791 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008099 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010293 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007717 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.012403 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007925 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.007988 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.020578 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012314 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.020578 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012314 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.011901 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.008875 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.008875 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007847 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007847 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008505 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008505 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.021162 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.021162 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.013787 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.013787 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007424 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.007988 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.020578 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012314 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.020578 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012314 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.008875 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.011901 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.008875 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.021162 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008505 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007847 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007847 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008505 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.013787 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.013787 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.021162 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007424 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.010810 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.021612 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.015768 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.011913 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010826 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.012997 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008400 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015107 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008609 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.011791 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008099 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.014521 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.020995 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.012175 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010826 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007465 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.010810 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.014521 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.020995 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.012175 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010826 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.011791 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.021612 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.015768 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.011913 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010826 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008099 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015107 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008609 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007465 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.012997 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.196823 Printed all double excitations greater than 0.007101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4721 % Double Excitation Contribution : 4.5279 % ||T1||/||T2|| : 4.5919 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 | 41 | | 0.683335 | | 7 2 | 1 1 | 25 | | 0.683335 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.055482 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.055482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195420 Printed all double excitations greater than 0.042558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1321 % Double Excitation Contribution : 11.8679 % ||T1||/||T2|| : 2.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.652885 | | 7 2 | 2 1 | 26 | | 0.652846 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.091117 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.095728 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.095724 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.091122 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.117543 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.085596 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.085600 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.117547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.187757 Printed all double excitations greater than 0.068900 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 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 0.1383563447 3.7648676537 2 0.1758319750 4.7846314270 3 0.7165213056 19.4975365404 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.136297201919618 @@ 8 2 -109.098821571665809 @@ 8 3 -108.558132241058701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3045 % Double Excitation Contribution (+/-): 0.0946 % / 0.6009 % ||T1||/||T2|| : 11.9492 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 | 41 | | 0.693625 | | 7 2 | 1 1 | 25 | | 0.693625 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003981 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003981 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003793 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006396 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005769 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005311 | | 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003366 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003793 | | 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003366 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006396 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005769 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005311 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005528 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003851 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.008350 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.007190 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005450 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013909 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008945 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007998 | | 1 3 5 2 | 27 11 1 1 | 143 35 | (-) 5923 | -0.003676 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013909 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008945 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007998 | | 5 2 1 3 | 2 3 3 1 | 58 42 | (-) 7028 | -0.003676 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.008350 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.007190 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005450 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005528 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003851 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.003998 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010425 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006247 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003402 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004663 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004161 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003635 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003438 | | 8 3 3 1 | 6 2 1 3 | 82 32 | (-) 15516 | -0.003358 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006013 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004213 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003929 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003526 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.012199 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003528 | | 6 4 1 2 | 15 4 3 1 | 47 49 | (+) 17419 | 0.003473 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005815 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004439 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003828 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003759 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004109 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003486 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.005440 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004647 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003368 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010337 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.006787 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003388 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003497 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.003998 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003402 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004663 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004161 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010425 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006247 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004213 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003635 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003438 | | 5 2 3 1 | 26 2 1 3 | 82 32 | (-) 28284 | -0.003358 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006013 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003929 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003526 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010337 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004439 | | 7 1 1 2 | 15 12 2 1 | 31 57 | (+) 31083 | 0.003473 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005815 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003759 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004109 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003828 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003368 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003486 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.006787 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.012199 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003528 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.005440 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004647 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003388 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003497 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.004975 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005314 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003381 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.008494 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.006154 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.004766 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005663 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003925 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006836 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003536 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003995 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005813 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004023 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.006658 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003686 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.004975 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005314 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003381 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.006658 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005813 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.008494 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.006154 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.004766 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005663 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004023 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006836 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003995 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003686 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003925 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.003336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8949 % Double Excitation Contribution (+/-): 0.1121 % / 0.9931 % ||T1||/||T2|| : 9.4597 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 | 41 | | 0.694202 | | 7 2 | 1 1 | 25 | | -0.694202 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.027679 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.027679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198892 Printed all double excitations greater than 0.021025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0273 % Double Excitation Contribution (+/-): 0.3076 % / 2.6650 % ||T1||/||T2|| : 5.7131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.681798 | | 7 2 | 2 1 | 26 | | 0.681801 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.052751 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.052752 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | -0.036452 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | -0.036452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197005 Printed all double excitations greater than 0.034483 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.2746535466248616 Iter. 1: Coupled cluster CC3 energy : -109.3341775904685136 Iter. 2: Coupled cluster CC3 energy : -109.3188908563114126 Iter. 3: Coupled cluster CC3 energy : -109.3209103894353689 Iter. 4: Coupled cluster CC3 energy : -109.3215265191996366 Iter. 5: Coupled cluster CC3 energy : -109.3218823476768620 Iter. 6: Coupled cluster CC3 energy : -109.3220457296393420 Iter. 7: Coupled cluster CC3 energy : -109.3220981565324337 Iter. 8: Coupled cluster CC3 energy : -109.3221085654219706 Iter. 9: Coupled cluster CC3 energy : -109.3221110415832271 Iter. 10: Coupled cluster CC3 energy : -109.3221102932536866 Iter. 11: Coupled cluster CC3 energy : -109.3221110984751760 Iter. 12: Coupled cluster CC3 energy : -109.3221111713220353 Iter. 13: Coupled cluster CC3 energy : -109.3221112932437933 Iter. 14: Coupled cluster CC3 energy : -109.3221113292828619 Iter. 15: Coupled cluster CC3 energy : -109.3221113537070721 Iter. 16: Coupled cluster CC3 energy : -109.3221113562457987 CC3 energy converged to within 0.10D-07 is -109.322111356246 Final 2-norm of the CC vector function: 2.27797925D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7251904748 Total RSTAR energy: -109.2746535466 Total CC3 energy: -109.3221113562 +--------------------------------------------+ ! 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: 59609 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= 0.497630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2703918263 7.3577358736 2 0.3997048903 10.8765233399 3 0.4137840733 11.2596373979 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.051719529910784 @@ 1 2 -108.922406465968720 @@ 1 3 -108.908327282968401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9344 % Double Excitation Contribution : 99.0656 % ||T1||/||T2|| : 0.0971 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 | | -0.023743 | | 2 2 | 1 1 | 82 | | -0.056853 | | 2 2 | 2 1 | 83 | | -0.022022 | | 3 3 | 1 1 | 97 | | -0.056853 | | 3 3 | 2 1 | 98 | | -0.022022 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.378648 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.378648 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.019333 Printed all double excitations greater than 0.199063 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3431 % Double Excitation Contribution : 99.6569 % ||T1||/||T2|| : 0.0587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.012339 | | 2 2 | 1 1 | 82 | | -0.033816 | | 2 2 | 2 1 | 83 | | -0.014323 | | 3 3 | 1 1 | 97 | | 0.033816 | | 3 3 | 2 1 | 98 | | 0.014323 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.221709 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.221709 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.605214 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.605214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.011715 Printed all double excitations greater than 0.199657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5270 % Double Excitation Contribution : 93.4730 % ||T1||/||T2|| : 0.2642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.164418 | | 2 2 | 2 1 | 83 | | -0.056224 | | 3 3 | 1 1 | 97 | | 0.164418 | | 3 3 | 2 1 | 98 | | 0.056224 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.522577 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.522577 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.303028 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.303028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8889 Printed all single excitations greater than 0.051096 Printed all double excitations greater than 0.193363 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= 0.413784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273225 7.434841 2 0.403248 10.972940 3 0.416448 11.332119 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= 0.416448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273140 7.432529 2 0.403142 10.970042 3 0.416372 11.330048 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.905739733502784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9501 % Double Excitation Contribution : 99.0499 % ||T1||/||T2|| : 0.0979 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 | | -0.023407 | | 2 2 | 1 1 | 82 | | -0.057395 | | 2 2 | 2 1 | 83 | | -0.022212 | | 3 3 | 1 1 | 97 | | -0.057395 | | 3 3 | 2 1 | 98 | | -0.022212 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.378787 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.378787 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.019494 Printed all double excitations greater than 0.199048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3416 % Double Excitation Contribution : 99.6584 % ||T1||/||T2|| : 0.0586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.011845 | | 2 2 | 1 1 | 82 | | -0.034002 | | 2 2 | 2 1 | 83 | | -0.014085 | | 3 3 | 1 1 | 97 | | 0.034002 | | 3 3 | 2 1 | 98 | | 0.014085 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.216653 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.216653 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.609909 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.609909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9169 Printed all single excitations greater than 0.011690 Printed all double excitations greater than 0.199658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8906 % Double Excitation Contribution : 93.1094 % ||T1||/||T2|| : 0.2720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.169298 | | 2 2 | 2 1 | 83 | | -0.057174 | | 3 3 | 1 1 | 97 | | 0.169298 | | 3 3 | 2 1 | 98 | | 0.057174 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.526052 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.526052 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | 0.294839 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.294839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8895 Printed all single excitations greater than 0.052500 Printed all double excitations greater than 0.192986 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= 0.403142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273574 7.444338 2 0.403678 10.984650 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= 0.403678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273557 7.443876 2 0.403657 10.984078 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.918453891966550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9516 % Double Excitation Contribution : 99.0484 % ||T1||/||T2|| : 0.0980 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 | | -0.023384 | | 2 2 | 1 1 | 82 | | -0.057444 | | 2 2 | 2 1 | 83 | | -0.022244 | | 3 3 | 1 1 | 97 | | -0.057444 | | 3 3 | 2 1 | 98 | | -0.022244 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.378804 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.378804 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.019510 Printed all double excitations greater than 0.199046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3444 % Double Excitation Contribution : 99.6556 % ||T1||/||T2|| : 0.0588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 57 | | 0.011801 | | 2 2 | 1 1 | 82 | | -0.034192 | | 2 2 | 2 1 | 83 | | -0.014123 | | 3 3 | 1 1 | 97 | | 0.034192 | | 3 3 | 2 1 | 98 | | 0.014123 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.216535 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.216535 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.610238 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.610238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9173 Printed all single excitations greater than 0.011738 Printed all double excitations greater than 0.199655 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277611 7.554185 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277500 7.551156 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277503 7.551245 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.044608217365010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9741 % Double Excitation Contribution : 99.0259 % ||T1||/||T2|| : 0.0992 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 | | -0.022952 | | 2 2 | 1 1 | 82 | | -0.058204 | | 2 2 | 2 1 | 83 | | -0.022510 | | 3 3 | 1 1 | 97 | | -0.058204 | | 3 3 | 2 1 | 98 | | -0.022510 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.379052 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.379052 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.754006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9296 Printed all single excitations greater than 0.019739 Printed all double excitations greater than 0.199024 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 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= 0.535069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716690305 7.3924903682 2 0.4383138137 11.9271255900 3 0.4411410539 12.0040587088 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.050442325697730 @@ 1 2 -108.883797542514273 @@ 1 3 -108.880970302334035 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3135 % Double Excitation Contribution (+/-): 0.0680 % / 99.6185 % ||T1||/||T2|| : 0.0561 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.034762 | | 3 3 | 1 1 | 97 | | -0.034762 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.011198 Printed all double excitations greater than 0.199686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2419 % Double Excitation Contribution (+/-): 9.5879 % / 83.1702 % ||T1||/||T2|| : 0.2794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.171010 | | 2 2 | 2 1 | 83 | | -0.062596 | | 3 3 | 1 1 | 97 | | 0.171010 | | 3 3 | 2 1 | 98 | | 0.062596 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.862707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9003 Printed all single excitations greater than 0.053822 Printed all double excitations greater than 0.192622 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9123 % Double Excitation Contribution (+/-): 81.0795 % / 15.0082 % ||T1||/||T2|| : 0.2018 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 | | -0.046008 | | 2 2 | 1 1 | 82 | | -0.086267 | | 3 3 | 1 1 | 97 | | -0.086267 | | 5 5 | 1 2 | 140 | | 0.103910 | | 5 5 | 2 2 | 141 | | 0.069140 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.834665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8540 Printed all single excitations greater than 0.039559 Printed all double excitations greater than 0.196049 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= 0.441141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274842 7.478823 2 0.442186 12.032494 3 0.445357 12.118791 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= 0.445357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274703 7.475061 2 0.442019 12.027939 3 0.445174 12.113789 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= 0.445174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274709 7.475225 2 0.442025 12.028108 3 0.445181 12.113986 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.876930544905761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3146 % Double Excitation Contribution (+/-): 0.0679 % / 99.6175 % ||T1||/||T2|| : 0.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.034819 | | 3 3 | 1 1 | 97 | | -0.034819 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.011217 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9416 % Double Excitation Contribution (+/-): 9.4838 % / 82.5746 % ||T1||/||T2|| : 0.2937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.180214 | | 2 2 | 2 1 | 83 | | -0.063696 | | 3 3 | 1 1 | 97 | | 0.180214 | | 3 3 | 2 1 | 98 | | 0.063696 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.859626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9011 Printed all single excitations greater than 0.056362 Printed all double excitations greater than 0.191894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3761 % Double Excitation Contribution (+/-): 80.7140 % / 14.9098 % ||T1||/||T2|| : 0.2139 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 | | -0.047494 | | 2 2 | 1 1 | 82 | | -0.096363 | | 3 3 | 1 1 | 97 | | -0.096363 | | 5 5 | 1 2 | 140 | | 0.105322 | | 5 5 | 2 2 | 141 | | 0.069822 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.832945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8547 Printed all single excitations greater than 0.041838 Printed all double excitations greater than 0.195575 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= 0.442025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274813 7.478035 2 0.442149 12.031479 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= 0.442149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274809 7.477925 2 0.442145 12.031365 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.879966816263803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3146 % Double Excitation Contribution (+/-): 0.0679 % / 99.6175 % ||T1||/||T2|| : 0.0562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.034823 | | 3 3 | 1 1 | 97 | | -0.034823 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.011218 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9616 % Double Excitation Contribution (+/-): 9.4824 % / 82.5560 % ||T1||/||T2|| : 0.2941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.180466 | | 2 2 | 2 1 | 83 | | -0.063748 | | 3 3 | 1 1 | 97 | | 0.180466 | | 3 3 | 2 1 | 98 | | 0.063748 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (-) 34304 | 0.859524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9011 Printed all single excitations greater than 0.056433 Printed all double excitations greater than 0.191873 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279966 7.618253 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279966 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279815 7.614153 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279815 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279819 7.614273 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.042291969264667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3167 % Double Excitation Contribution (+/-): 0.0678 % / 99.6155 % ||T1||/||T2|| : 0.0564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.034936 | | 3 3 | 1 1 | 97 | | -0.034936 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 41 25 | (-) 57659 | -0.967047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.011255 Printed all double excitations greater than 0.199683 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.538265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3286959137 8.9442707952 2 0.4360333366 11.8650706504 3 0.4850290495 13.1983118179 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.993415442571745 @@ 2 2 -108.886078019650611 @@ 2 3 -108.837082306785263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9563 % Double Excitation Contribution : 84.0437 % ||T1||/||T2|| : 0.4357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.382963 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.665349 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.210529 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.535669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.079891 Printed all double excitations greater than 0.183351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1421 % Double Excitation Contribution : 93.8579 % ||T1||/||T2|| : 0.2558 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 | | 0.059527 | | 2 1 | 1 3 | 31 | | -0.050926 | | 6 5 | 1 2 | 97 | | 0.227865 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.367544 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.802464 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.297550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.049567 Printed all double excitations greater than 0.193761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8943 % Double Excitation Contribution : 34.1057 % ||T1||/||T2|| : 1.3900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.792347 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.139005 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.193922 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.129938 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.289502 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.215986 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.203455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.162351 Printed all double excitations greater than 0.116800 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= 0.485029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331054 9.008432 2 0.438430 11.930288 3 0.486298 13.232842 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= 0.486298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330992 9.006747 2 0.438376 11.928826 3 0.486289 13.232599 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.835822287017990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3769 % Double Excitation Contribution : 83.6231 % ||T1||/||T2|| : 0.4425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.388074 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.664075 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209936 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.533670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.080937 Printed all double excitations greater than 0.182891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5014 % Double Excitation Contribution : 93.4986 % ||T1||/||T2|| : 0.2637 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 | | 0.061544 | | 2 1 | 1 3 | 31 | | -0.051400 | | 6 5 | 1 2 | 97 | | 0.234778 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.362161 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.800959 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.301344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.050996 Printed all double excitations greater than 0.193389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9437 % Double Excitation Contribution : 34.0563 % ||T1||/||T2|| : 1.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.792823 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.138801 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.193068 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.142717 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.280669 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.219143 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.204244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.162411 Printed all double excitations greater than 0.116716 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= 0.438376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333021 9.061960 2 0.440439 11.984956 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= 0.440439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332937 9.059668 2 0.440352 11.982600 Converged root to diff. 0.000087 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.881758890313080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7440 % Double Excitation Contribution : 83.2560 % ||T1||/||T2|| : 0.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.392491 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.662965 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.209522 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.531850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.081839 Printed all double excitations greater than 0.182489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8383 % Double Excitation Contribution : 93.1617 % ||T1||/||T2|| : 0.2709 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 | | 0.063259 | | 6 5 | 1 2 | 97 | | 0.241150 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.357506 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.799447 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | -0.304672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.052300 Printed all double excitations greater than 0.193041 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337158 9.174534 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337000 9.170228 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337006 9.170392 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.985105630710592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5216 % Double Excitation Contribution : 82.4784 % ||T1||/||T2|| : 0.4609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.401685 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.660644 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.208572 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.527992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.083718 Printed all double excitations greater than 0.181635 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.483513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3129960841 8.5170567014 2 0.3348964965 9.1129972367 3 0.3962078176 10.7813631518 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.009115272116901 @@ 2 2 -108.987214859749386 @@ 2 3 -108.925903538642359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5415 % Double Excitation Contribution (+/-): 9.7738 % / 83.6847 % ||T1||/||T2|| : 0.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.118715 | | 2 1 | 2 3 | 32 | | -0.053292 | | 6 5 | 1 2 | 97 | | -0.211165 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.576601 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.299244 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.660170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.051153 Printed all double excitations greater than 0.193348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2848 % Double Excitation Contribution (+/-): 14.9908 % / 30.7244 % ||T1||/||T2|| : 1.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.723138 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.216057 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.374904 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.437622 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.203630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.147356 Printed all double excitations greater than 0.135226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0409 % Double Excitation Contribution (+/-): 9.5149 % / 10.4442 % ||T1||/||T2|| : 2.0026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.874612 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.155627 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.298475 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.126222 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.128711 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.153139 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.178931 Printed all double excitations greater than 0.089351 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= 0.396208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316965 8.625061 2 0.338476 9.210412 3 0.398143 10.834015 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= 0.398143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316881 8.622781 2 0.338410 9.208596 3 0.398116 10.833289 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.923995312151263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7773 % Double Excitation Contribution (+/-): 9.6020 % / 83.6208 % ||T1||/||T2|| : 0.2696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.120503 | | 2 1 | 2 3 | 32 | | -0.053689 | | 6 5 | 1 2 | 97 | | -0.215355 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.574838 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.296521 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.052066 Printed all double excitations greater than 0.193104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9901 % Double Excitation Contribution (+/-): 13.9806 % / 29.0293 % ||T1||/||T2|| : 1.1511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.740820 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.221198 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.361835 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.424421 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.185562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.150984 Printed all double excitations greater than 0.131164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4856 % Double Excitation Contribution (+/-): 10.1247 % / 10.3897 % ||T1||/||T2|| : 1.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.871763 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.141394 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.308058 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.138105 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.111882 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.167617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.178309 Printed all double excitations greater than 0.090586 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= 0.338410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319431 8.692166 2 0.340634 9.269133 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= 0.340634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319339 8.689669 2 0.340557 9.267039 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.981553922895685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9354 % Double Excitation Contribution (+/-): 9.4988 % / 83.5658 % ||T1||/||T2|| : 0.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.121565 | | 2 1 | 2 3 | 32 | | -0.053941 | | 6 5 | 1 2 | 97 | | -0.218200 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.573685 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.294873 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.052670 Printed all double excitations greater than 0.192940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7123 % Double Excitation Contribution (+/-): 13.3243 % / 27.9634 % ||T1||/||T2|| : 1.1925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.751854 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.224611 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.353094 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.415604 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.173626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.153248 Printed all double excitations greater than 0.128511 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320218 8.713576 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320182 8.712603 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.001929062541492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9896 % Double Excitation Contribution (+/-): 9.4632 % / 83.5472 % ||T1||/||T2|| : 0.2741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.121909 | | 2 1 | 2 3 | 32 | | -0.054044 | | 6 5 | 1 2 | 97 | | -0.219169 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.573426 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.294299 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.052876 Printed all double excitations greater than 0.192884 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 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= 0.538265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3286959137 8.9442707952 2 0.4360333366 11.8650706504 3 0.4850290495 13.1983118179 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.993415442571745 @@ 3 2 -108.886078019650597 @@ 3 3 -108.837082306785263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9563 % Double Excitation Contribution : 84.0437 % ||T1||/||T2|| : 0.4357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.382963 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.210529 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.665349 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.535669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.079891 Printed all double excitations greater than 0.183351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1421 % Double Excitation Contribution : 93.8579 % ||T1||/||T2|| : 0.2558 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 | | 0.059527 | | 3 1 | 1 3 | 31 | | -0.050926 | | 7 5 | 1 2 | 97 | | 0.227865 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.367544 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.297550 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.802464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.049567 Printed all double excitations greater than 0.193761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8943 % Double Excitation Contribution : 34.1057 % ||T1||/||T2|| : 1.3900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.792347 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.289502 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.129938 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.193922 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.139005 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.203455 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.215986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.162351 Printed all double excitations greater than 0.116800 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= 0.485029 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331054 9.008432 2 0.438430 11.930288 3 0.486298 13.232842 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= 0.486298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330992 9.006747 2 0.438376 11.928826 3 0.486289 13.232599 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.835822287018004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3769 % Double Excitation Contribution : 83.6231 % ||T1||/||T2|| : 0.4425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.388074 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209936 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.664075 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.533670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.080937 Printed all double excitations greater than 0.182891 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5014 % Double Excitation Contribution : 93.4986 % ||T1||/||T2|| : 0.2637 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 | | 0.061544 | | 3 1 | 1 3 | 31 | | -0.051400 | | 7 5 | 1 2 | 97 | | 0.234778 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.362161 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.301344 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.800959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.050996 Printed all double excitations greater than 0.193389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9437 % Double Excitation Contribution : 34.0563 % ||T1||/||T2|| : 1.3915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.792823 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.280669 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.142717 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.193068 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.138801 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.204244 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.219143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.162411 Printed all double excitations greater than 0.116716 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= 0.438376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333021 9.061960 2 0.440439 11.984956 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= 0.440439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332937 9.059668 2 0.440352 11.982600 Converged root to diff. 0.000087 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.881758890313080 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7440 % Double Excitation Contribution : 83.2560 % ||T1||/||T2|| : 0.4485 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.392491 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.209522 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.662965 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.531850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.081839 Printed all double excitations greater than 0.182489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8383 % Double Excitation Contribution : 93.1617 % ||T1||/||T2|| : 0.2709 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 | | 0.063259 | | 7 5 | 1 2 | 97 | | 0.241150 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.357506 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.304672 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | 0.799447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.052300 Printed all double excitations greater than 0.193041 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332937 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337158 9.174534 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337000 9.170228 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337006 9.170392 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.985105630710592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5216 % Double Excitation Contribution : 82.4784 % ||T1||/||T2|| : 0.4609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.401685 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.208572 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.660644 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.527992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.083718 Printed all double excitations greater than 0.181635 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 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= 0.483513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3129960841 8.5170567014 2 0.3348964965 9.1129972367 3 0.3962078176 10.7813631518 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.009115272116901 @@ 3 2 -108.987214859749386 @@ 3 3 -108.925903538642359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5415 % Double Excitation Contribution (+/-): 9.7738 % / 83.6847 % ||T1||/||T2|| : 0.2646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.118715 | | 3 1 | 2 3 | 32 | | -0.053292 | | 7 5 | 1 2 | 97 | | -0.211165 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.576601 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.299244 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.660170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.051153 Printed all double excitations greater than 0.193348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.2848 % Double Excitation Contribution (+/-): 14.9908 % / 30.7244 % ||T1||/||T2|| : 1.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.723138 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.437622 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.216057 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.374904 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.203630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.147356 Printed all double excitations greater than 0.135226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0409 % Double Excitation Contribution (+/-): 9.5149 % / 10.4442 % ||T1||/||T2|| : 2.0026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.874612 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.126222 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.155627 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.298475 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.153139 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.128711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.178931 Printed all double excitations greater than 0.089351 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= 0.396208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316965 8.625061 2 0.338476 9.210412 3 0.398143 10.834015 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= 0.398143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316881 8.622781 2 0.338410 9.208596 3 0.398116 10.833289 Converged root to diff. 0.000027 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.923995312151263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7773 % Double Excitation Contribution (+/-): 9.6020 % / 83.6208 % ||T1||/||T2|| : 0.2696 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.120503 | | 3 1 | 2 3 | 32 | | -0.053689 | | 7 5 | 1 2 | 97 | | -0.215355 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.574838 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.296521 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.052066 Printed all double excitations greater than 0.193104 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.9901 % Double Excitation Contribution (+/-): 13.9806 % / 29.0293 % ||T1||/||T2|| : 1.1511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.740820 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.424421 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.221198 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.361835 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.185562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.150984 Printed all double excitations greater than 0.131164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4856 % Double Excitation Contribution (+/-): 10.1247 % / 10.3897 % ||T1||/||T2|| : 1.9684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.871763 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.138105 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.141394 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.308058 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.167617 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.111882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.178309 Printed all double excitations greater than 0.090586 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= 0.338410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319431 8.692166 2 0.340634 9.269133 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= 0.340634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319339 8.689669 2 0.340557 9.267039 Converged root to diff. 0.000077 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.981553922895685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9354 % Double Excitation Contribution (+/-): 9.4988 % / 83.5658 % ||T1||/||T2|| : 0.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.121565 | | 3 1 | 2 3 | 32 | | -0.053941 | | 7 5 | 1 2 | 97 | | -0.218200 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.573685 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.294873 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.052670 Printed all double excitations greater than 0.192940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7123 % Double Excitation Contribution (+/-): 13.3243 % / 27.9634 % ||T1||/||T2|| : 1.1925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.751854 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.415604 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.224611 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.353094 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.173626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.153248 Printed all double excitations greater than 0.128511 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320218 8.713576 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320182 8.712603 Converged root to diff. 0.000036 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.001929062541492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9896 % Double Excitation Contribution (+/-): 9.4632 % / 83.5472 % ||T1||/||T2|| : 0.2741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.121909 | | 3 1 | 2 3 | 32 | | -0.054044 | | 7 5 | 1 2 | 97 | | -0.219169 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.573426 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.294299 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.052876 Printed all double excitations greater than 0.192884 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.497630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3394267092 9.2362705954 2 0.3997047385 10.8765192105 3 0.4137835653 11.2596235743 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.982684647037061 @@ 4 2 -108.922406617724036 @@ 4 3 -108.908327790975463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0279 % Double Excitation Contribution : 99.9721 % ||T1||/||T2|| : 0.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | -0.011215 | | 2 3 | 11 1 | 50 | | -0.003594 | | 3 2 | 5 1 | 29 | | 0.011215 | | 3 2 | 11 1 | 35 | | 0.003594 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487726 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487726 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487726 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.003340 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1799 % Double Excitation Contribution : 99.8201 % ||T1||/||T2|| : 0.0425 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 | | 0.024489 | | 2 3 | 2 1 | 41 | | 0.010373 | | 3 2 | 1 1 | 25 | | 0.024489 | | 3 2 | 2 1 | 26 | | 0.010373 | | 4 1 | 1 3 | 17 | | -0.008934 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.268582 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.277658 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.598746 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.277658 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.598746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.008483 Printed all double excitations greater than 0.199820 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6264 % Double Excitation Contribution : 96.3736 % ||T1||/||T2|| : 0.1940 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 | | -0.122555 | | 2 3 | 2 1 | 41 | | -0.041909 | | 3 2 | 1 1 | 25 | | -0.122555 | | 3 2 | 2 1 | 26 | | -0.041909 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.270107 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.615403 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.615403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.038086 Printed all double excitations greater than 0.196340 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= 0.413784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342003 9.306373 2 0.403248 10.972944 3 0.416449 11.332143 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= 0.416449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341923 9.304198 2 0.403141 10.970013 3 0.416367 11.329931 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.905744023089795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0280 % Double Excitation Contribution : 99.9720 % ||T1||/||T2|| : 0.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | -0.011232 | | 2 3 | 11 1 | 50 | | -0.003596 | | 3 2 | 5 1 | 29 | | 0.011232 | | 3 2 | 11 1 | 35 | | 0.003596 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487687 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487687 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487687 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.003345 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1792 % Double Excitation Contribution : 99.8208 % ||T1||/||T2|| : 0.0424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.024631 | | 2 3 | 2 1 | 41 | | 0.010201 | | 3 2 | 1 1 | 25 | | 0.024631 | | 3 2 | 2 1 | 26 | | 0.010201 | | 4 1 | 1 3 | 17 | | -0.008576 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.255381 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.284638 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.598438 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.284638 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.598438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.008468 Printed all double excitations greater than 0.199821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8359 % Double Excitation Contribution : 96.1641 % ||T1||/||T2|| : 0.1997 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 | | -0.126315 | | 2 3 | 2 1 | 41 | | -0.042657 | | 3 2 | 1 1 | 25 | | -0.126315 | | 3 2 | 2 1 | 26 | | -0.042657 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.266457 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.612657 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.612657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.039171 Printed all double excitations greater than 0.196127 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= 0.403141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342319 9.314984 2 0.403678 10.984639 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= 0.403678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342303 9.314549 2 0.403657 10.984054 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.918454797826868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0280 % Double Excitation Contribution : 99.9720 % ||T1||/||T2|| : 0.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | -0.011229 | | 2 3 | 11 1 | 50 | | -0.003595 | | 3 2 | 5 1 | 29 | | 0.011229 | | 3 2 | 11 1 | 35 | | 0.003595 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487682 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487682 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487682 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.003344 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1811 % Double Excitation Contribution : 99.8189 % ||T1||/||T2|| : 0.0426 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 | | 0.024806 | | 2 3 | 2 1 | 41 | | 0.010230 | | 3 2 | 1 1 | 25 | | 0.024806 | | 3 2 | 2 1 | 26 | | 0.010230 | | 4 1 | 1 3 | 17 | | -0.008547 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.253874 | | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.284954 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.598600 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.284954 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.598600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.008512 Printed all double excitations greater than 0.199819 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344085 9.363041 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344034 9.361655 Converged root to diff. 0.000051 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.978076868342669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0280 % Double Excitation Contribution : 99.9720 % ||T1||/||T2|| : 0.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | -0.011244 | | 2 3 | 11 1 | 50 | | -0.003597 | | 3 2 | 5 1 | 29 | | 0.011244 | | 3 2 | 11 1 | 35 | | 0.003597 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.487655 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.487655 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.487655 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.487655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.003349 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.513449 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2724191983 7.4129034700 2 0.3242754424 8.8239836538 3 0.4204518437 11.4410766614 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.049692157985248 @@ 4 2 -108.997835913815678 @@ 4 3 -108.901659512519700 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3139 % Double Excitation Contribution (+/-): 0.0679 % / 99.6182 % ||T1||/||T2|| : 0.0561 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 | | -0.034786 | | 3 2 | 1 1 | 25 | | -0.034786 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483706 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483542 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483706 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.011205 Printed all double excitations greater than 0.199686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0029 % Double Excitation Contribution (+/-): 0.2003 % / 98.7968 % ||T1||/||T2|| : 0.1007 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 | | -0.065817 | | 3 2 | 1 1 | 25 | | 0.065817 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.467691 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.490829 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.467691 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.490829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.020029 Printed all double excitations greater than 0.198995 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6876 % Double Excitation Contribution (+/-): 4.2883 % / 91.0241 % ||T1||/||T2|| : 0.2218 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 | | 0.136868 | | 2 3 | 2 1 | 41 | | 0.053514 | | 3 2 | 1 1 | 25 | | -0.136868 | | 3 2 | 2 1 | 26 | | -0.053514 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.665735 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.357149 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.255874 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.357149 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.255874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.043302 Printed all double excitations greater than 0.195256 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= 0.420452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275511 7.497046 2 0.327872 8.921863 3 0.424615 11.554356 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= 0.424615 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275378 7.493414 2 0.327717 8.917646 3 0.424436 11.549500 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= 0.424436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275384 7.493571 2 0.327724 8.917826 3 0.424443 11.549691 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.897668009646054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3146 % Double Excitation Contribution (+/-): 0.0679 % / 99.6175 % ||T1||/||T2|| : 0.0562 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 | | -0.034821 | | 3 2 | 1 1 | 25 | | -0.034821 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483794 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483371 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483794 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.011218 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0178 % Double Excitation Contribution (+/-): 0.1966 % / 98.7856 % ||T1||/||T2|| : 0.1014 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 | | -0.066287 | | 3 2 | 1 1 | 25 | | 0.066287 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.469418 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.489684 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.469418 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.489684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.020177 Printed all double excitations greater than 0.198980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2571 % Double Excitation Contribution (+/-): 4.4499 % / 90.2930 % ||T1||/||T2|| : 0.2356 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 | | 0.145668 | | 2 3 | 2 1 | 41 | | 0.055493 | | 3 2 | 1 1 | 25 | | -0.145668 | | 3 2 | 2 1 | 26 | | -0.055493 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | 0.648430 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.359639 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.266841 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.359639 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.266841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.045857 Printed all double excitations greater than 0.194672 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= 0.327724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278398 7.575587 2 0.331193 9.012220 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= 0.331193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278294 7.572758 2 0.331073 9.008955 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= 0.331073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278297 7.572857 2 0.331077 9.009066 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.991034245416984 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3158 % Double Excitation Contribution (+/-): 0.0678 % / 99.6163 % ||T1||/||T2|| : 0.0563 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 | | -0.034888 | | 3 2 | 1 1 | 25 | | -0.034888 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483914 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483173 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483914 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.011240 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0334 % Double Excitation Contribution (+/-): 0.1933 % / 98.7733 % ||T1||/||T2|| : 0.1022 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 | | -0.066781 | | 3 2 | 1 1 | 25 | | 0.066781 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.471038 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.488563 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.471038 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.488563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.020331 Printed all double excitations greater than 0.198964 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278297 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279864 7.615486 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279818 7.614238 Converged root to diff. 0.000046 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.042293260831741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3164 % Double Excitation Contribution (+/-): 0.0679 % / 99.6158 % ||T1||/||T2|| : 0.0563 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 | | -0.034917 | | 3 2 | 1 1 | 25 | | -0.034917 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.483955 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.483094 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.483955 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.483094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.011250 Printed all double excitations greater than 0.199683 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 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= 0.552826 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1839148369 5.0045772899 2 0.2691392578 7.3236517507 3 0.5054524884 13.7540618611 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.138196519305140 @@ 5 2 -109.052972098418522 @@ 5 3 -108.816658867869990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8750 % Double Excitation Contribution : 4.1250 % ||T1||/||T2|| : 4.8210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.687614 | | 7 3 | 1 1 | 101 | | 0.687614 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.050831 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.065185 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.050831 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.065185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195832 Printed all double excitations greater than 0.040620 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3759 % Double Excitation Contribution : 3.6241 % ||T1||/||T2|| : 5.1568 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 | | -0.279670 | | 5 1 | 2 3 | 58 | | -0.287899 | | 6 2 | 1 1 | 85 | | 0.624584 | | 7 3 | 1 1 | 101 | | 0.624584 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059287 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.196342 Printed all double excitations greater than 0.038074 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5536 % Double Excitation Contribution : 7.4464 % ||T1||/||T2|| : 3.5255 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 | | 0.891445 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058322 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.081466 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.081304 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.081304 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.062456 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.062456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9087 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054576 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= 0.505452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185664 5.052168 2 0.274203 7.461439 3 0.506997 13.796098 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= 0.506997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185611 5.050742 2 0.274045 7.457146 3 0.506949 13.794796 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.815161905226930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8603 % Double Excitation Contribution : 4.1397 % ||T1||/||T2|| : 4.8121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.687494 | | 7 3 | 1 1 | 101 | | 0.687494 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.050632 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.065013 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.050632 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.065013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195817 Printed all double excitations greater than 0.040693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3422 % Double Excitation Contribution : 3.6578 % ||T1||/||T2|| : 5.1322 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 | | -0.287927 | | 5 1 | 2 3 | 58 | | -0.292686 | | 6 2 | 1 1 | 85 | | 0.621368 | | 7 3 | 1 1 | 101 | | 0.621368 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.059156 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.059156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196308 Printed all double excitations greater than 0.038251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5885 % Double Excitation Contribution : 7.4115 % ||T1||/||T2|| : 3.5345 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 | | 0.889995 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.058288 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | 0.081235 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.081132 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.081132 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.062331 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.062331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9072 Printed all single excitations greater than 0.192446 Printed all double excitations greater than 0.054448 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= 0.274045 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192714 5.244021 2 0.292922 7.970819 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= 0.292922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192215 5.230426 2 0.291683 7.937087 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= 0.291683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192246 5.231286 2 0.291767 7.939375 Converged root to diff. -0.000084 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.030344672154442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8071 % Double Excitation Contribution : 4.1929 % ||T1||/||T2|| : 4.7802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.687046 | | 7 3 | 1 1 | 101 | | 0.687046 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.049842 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.064317 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.049842 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.064317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2091 % Double Excitation Contribution : 3.7909 % ||T1||/||T2|| : 5.0378 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 | | -0.319731 | | 5 1 | 2 3 | 58 | | -0.310412 | | 6 2 | 1 1 | 85 | | 0.608300 | | 7 3 | 1 1 | 101 | | 0.608300 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.058463 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.058463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196173 Printed all double excitations greater than 0.038940 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194750 5.299422 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194693 5.297876 Converged root to diff. 0.000057 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.127417981498482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7888 % Double Excitation Contribution : 4.2112 % ||T1||/||T2|| : 4.7693 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.686881 | | 7 3 | 1 1 | 101 | | 0.686881 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 1 3 3 3 | 33 33 | 32071 | -0.049511 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.064019 | | 7 3 1 1 | 1 3 3 3 | 33 33 | 44839 | 0.049511 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | 0.064019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041042 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 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= 0.394501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0824762804 2.2442937530 2 0.1306641438 3.5555522184 3 0.3873432370 10.5401456422 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.239635075889467 @@ 5 2 -109.191447212484348 @@ 5 3 -108.934768119280633 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3298 % Double Excitation Contribution (+/-): 0.1650 % / 0.5052 % ||T1||/||T2|| : 12.1746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692354 | | 7 3 | 1 1 | 101 | | 0.692354 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003824 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006080 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005916 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005085 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004161 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004161 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006080 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005916 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005085 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003824 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004663 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008457 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004305 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004787 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003994 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003885 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003676 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010621 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003647 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003281 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004787 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003994 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003885 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003676 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003647 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003281 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003510 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003638 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003638 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003883 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008457 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007484 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004360 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004305 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010621 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004663 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007066 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005291 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004054 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011169 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004914 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004244 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006441 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011169 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006441 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005179 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003299 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004614 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003489 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003449 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003555 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006626 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004180 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004066 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005179 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003742 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014025 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004061 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004245 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006120 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004568 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004271 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003771 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006563 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003454 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011315 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007111 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006942 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003481 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003890 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003825 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011315 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007111 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003725 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003698 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004054 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011169 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006441 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011169 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004914 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004244 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006441 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003299 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004614 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003489 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003449 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003555 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006626 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005179 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004180 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004066 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005179 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003742 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011315 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007111 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004568 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004245 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006120 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004271 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006942 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003481 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003890 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003825 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007111 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014025 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004061 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003771 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006563 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003454 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011315 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003725 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003698 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003883 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007484 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004360 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007066 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005291 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003510 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003638 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2994 % Double Excitation Contribution (+/-): 0.1105 % / 0.5901 % ||T1||/||T2|| : 11.9049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.696017 | | 7 3 | 1 1 | 101 | | -0.696017 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003439 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006029 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005582 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004993 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003953 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003953 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006029 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005582 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004993 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003439 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004149 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009100 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011051 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006956 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004295 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004684 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009874 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006791 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003894 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004617 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003722 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003630 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004510 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004530 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009609 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003482 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003450 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004684 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003894 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003630 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003482 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003450 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004617 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004510 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004530 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005370 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009100 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004193 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011051 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003848 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006956 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004295 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009609 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004149 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009874 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006791 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003722 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004062 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011200 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004891 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004254 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006438 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003840 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003577 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003596 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006212 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004346 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003814 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004581 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003648 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003350 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013945 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003941 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005686 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004312 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003485 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003920 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004226 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004720 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006692 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003480 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003427 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011135 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007012 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003517 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003540 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003667 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004062 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011200 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004891 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004254 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006438 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003840 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003577 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003596 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006212 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004346 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003814 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004581 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003648 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003517 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004312 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003920 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005686 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003485 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004226 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003427 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007012 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003350 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013945 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003941 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004720 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006692 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003480 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011135 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003540 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003667 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005414 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005769 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003522 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.007653 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005732 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005067 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006331 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004198 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005414 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005769 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003522 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005370 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.007653 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004193 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003848 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005732 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005067 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006331 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.003348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3950 % Double Excitation Contribution (+/-): 0.2495 % / 1.3555 % ||T1||/||T2|| : 7.8299 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 | | 0.823722 | | 5 1 | 2 3 | 58 | | 0.511685 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034812 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034812 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.027236 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.027236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 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= 0.387343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082534 2.245872 2 0.130813 3.559610 3 0.387398 10.541629 Converged root to diff. -0.000055 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.934713607234485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3298 % Double Excitation Contribution (+/-): 0.1650 % / 0.5052 % ||T1||/||T2|| : 12.1745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692353 | | 7 3 | 1 1 | 101 | | 0.692353 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003824 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006080 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005916 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005085 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004161 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004161 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006080 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005916 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005085 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003824 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004663 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008457 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | -0.003308 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004305 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004787 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003994 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003885 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003676 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010621 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003647 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003280 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004787 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003994 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003885 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003676 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003647 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003280 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003510 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003638 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003638 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.003883 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008457 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007484 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.003308 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004360 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004305 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010621 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004663 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.007066 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005291 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004054 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011169 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004914 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004244 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006441 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011169 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006441 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005179 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003299 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004614 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003489 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003449 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003555 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006627 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004180 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004066 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005179 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003742 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014026 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004061 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004245 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006120 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004568 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004272 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003771 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006563 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003454 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011315 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007111 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006942 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003481 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003890 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003825 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011315 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007111 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003725 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003698 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004054 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011169 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006441 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011169 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004914 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004244 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006441 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003299 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004614 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003489 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003449 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003555 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006627 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005179 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004180 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004066 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005179 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003742 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011315 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007111 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004568 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004245 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006120 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004272 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006942 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003481 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003890 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003825 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007111 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014026 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004061 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003771 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006563 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003454 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011315 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003725 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003698 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.003883 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007484 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004360 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.007066 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005291 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003510 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003638 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199329 Printed all double excitations greater than 0.003275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2994 % Double Excitation Contribution (+/-): 0.1105 % / 0.5901 % ||T1||/||T2|| : 11.9049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.696017 | | 7 3 | 1 1 | 101 | | -0.696017 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003439 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006029 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005582 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004993 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003953 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003953 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006029 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005582 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004993 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003439 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004149 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009100 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011051 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.006956 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004295 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004684 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009874 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006791 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003894 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004617 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003722 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003630 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004510 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004530 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009609 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003482 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003450 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004684 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003894 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003630 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003482 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003450 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004617 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004510 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004530 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005370 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009100 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004193 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011051 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003848 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.006956 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004295 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009609 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004149 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009874 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006791 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003722 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004062 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011200 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004891 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004254 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006438 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003840 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003577 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003596 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006212 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004346 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003814 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004581 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003648 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | 0.003350 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013945 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003941 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005686 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004312 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003485 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003920 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004226 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004720 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006692 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003480 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003427 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011135 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007012 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003517 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003540 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003667 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004062 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011200 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004891 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004254 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006438 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003840 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003577 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003596 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006212 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004346 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003814 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004581 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003648 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003517 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004312 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003920 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005686 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003485 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004226 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003427 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007012 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.003350 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013945 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003941 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004720 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006692 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003480 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011135 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003540 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003667 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005414 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005769 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003522 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.007653 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005732 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005067 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006331 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004198 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005414 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005769 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003522 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005370 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.007653 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004193 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003848 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005732 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005067 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006331 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.003348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3951 % Double Excitation Contribution (+/-): 0.2495 % / 1.3555 % ||T1||/||T2|| : 7.8299 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 | | 0.823722 | | 5 1 | 2 3 | 58 | | 0.511684 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.034812 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.034812 | | 6 2 1 1 | 1 3 3 3 | 33 33 | (-) 32071 | -0.027236 | | 7 3 1 1 | 1 3 3 3 | 33 33 | (-) 44839 | -0.027236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025337 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= 0.130813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084551 2.300752 2 0.135527 3.687876 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= 0.135527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084522 2.299970 2 0.135456 3.685939 Converged root to diff. 0.000071 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.186655578904094 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3356 % Double Excitation Contribution (+/-): 0.1642 % / 0.5001 % ||T1||/||T2|| : 12.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692085 | | 7 3 | 1 1 | 101 | | 0.692085 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003862 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006118 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005940 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005111 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004166 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004166 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006118 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005940 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005111 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003862 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004596 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008304 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004231 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004612 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003973 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003885 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003554 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010488 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003602 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004612 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003973 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003885 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003554 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003602 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003486 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003595 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003606 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004012 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008304 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007568 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004443 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004231 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010488 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004596 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006963 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005231 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004052 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011115 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004895 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004237 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006432 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011115 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006432 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005155 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003301 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004578 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003443 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003437 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003559 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006617 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004142 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.004003 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005155 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003735 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013842 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004022 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004252 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006117 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004573 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004276 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003577 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006458 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003423 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011265 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007101 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006912 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003470 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003885 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003819 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011265 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007101 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003726 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003694 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004052 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011115 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006432 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011115 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004895 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004237 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006432 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003301 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004578 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003443 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003437 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003559 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006617 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005155 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004142 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.004003 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005155 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003735 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011265 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007101 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004573 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004252 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006117 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004276 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006912 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003470 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003885 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003819 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007101 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013842 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004022 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003577 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006458 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003423 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011265 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003726 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003694 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004012 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007568 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004443 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006963 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005231 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003486 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003595 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199335 Printed all double excitations greater than 0.003260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2980 % Double Excitation Contribution (+/-): 0.1087 % / 0.5933 % ||T1||/||T2|| : 11.8935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.695755 | | 7 3 | 1 1 | 101 | | -0.695755 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | -0.003477 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006090 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005630 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005041 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.003986 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.003986 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006090 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | 0.005630 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005041 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003477 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004070 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | 0.009779 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.011562 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | -0.007377 | | 5 2 1 2 | 18 3 1 1 | 18 84 | (-) 14128 | 0.004456 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004478 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | -0.009847 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | 0.006770 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003865 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.004617 | | 5 2 1 2 | 11 5 1 1 | 11 86 | (-) 14461 | -0.003711 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003628 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | -0.004477 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | 0.004500 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.009469 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003438 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | 0.003410 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.004478 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.003865 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.003628 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.003438 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.003410 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.004617 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | 0.004477 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | -0.004500 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.005115 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009779 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.004093 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.011562 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.003723 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.007377 | | 1 3 5 3 | 9 3 1 1 | 125 99 | (-) 16785 | -0.004456 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | 0.009469 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | -0.004070 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | 0.009847 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | -0.006770 | | 1 3 5 3 | 2 5 1 1 | 118 101 | (-) 17118 | 0.003711 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004065 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011148 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004884 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004255 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006433 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.003356 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003826 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003531 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003590 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006210 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004329 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003778 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.004552 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003652 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013840 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003921 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.005713 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004348 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.003517 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | -0.003927 | | 2 1 5 2 | 5 4 1 1 | 89 49 | (-) 33951 | -0.004237 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.004416 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006610 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003467 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | 0.003422 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011081 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007002 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | -0.003514 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003543 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003663 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | 0.004065 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | 0.003356 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | -0.011148 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004884 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | 0.004255 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | -0.006433 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | 0.003826 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | -0.003531 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003590 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006210 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | -0.004329 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | -0.003778 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | -0.004552 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003652 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | -0.003514 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.004348 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | 0.003927 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | -0.005713 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003517 | | 7 1 1 3 | 14 4 3 1 | 46 57 | (-) 47588 | 0.004237 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | 0.003422 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | 0.007002 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | 0.013840 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | -0.003921 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.004416 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | 0.006610 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | 0.003467 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | 0.011081 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | -0.003543 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | -0.003663 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | 0.005396 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | 0.005750 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003518 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | 0.007571 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | 0.005724 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | 0.005045 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | 0.006308 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | -0.004192 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | -0.005396 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | -0.005750 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003518 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | -0.005115 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | -0.007571 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004093 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | 0.003723 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | -0.005724 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | -0.005045 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | -0.006308 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | 0.004192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.084522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084863 2.309244 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.084863 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084861 2.309190 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.237250179344414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3366 % Double Excitation Contribution (+/-): 0.1641 % / 0.4993 % ||T1||/||T2|| : 12.2372 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692045 | | 7 3 | 1 1 | 101 | | 0.692045 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003868 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.006122 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.005944 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005114 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.004168 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | -0.004168 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | -0.006122 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.005944 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | 0.005114 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003868 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004584 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008279 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.004217 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | 0.004587 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003969 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003884 | | 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | -0.003535 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010467 | | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | 0.003595 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | 0.004587 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003969 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003884 | | 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | -0.003535 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.003595 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (+) 17116 | -0.003480 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003586 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003599 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.004028 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.008279 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.007581 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.004455 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.004217 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010467 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004584 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006942 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005219 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.004052 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011104 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.004893 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.004236 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006430 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011104 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | 0.006430 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.005152 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003302 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.004572 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003437 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003434 | | 8 2 3 1 | 6 2 1 3 | 82 32 | (-) 32006 | -0.003560 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.006615 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004133 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003993 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.005152 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003735 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.013813 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.004015 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.004252 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.006116 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.004573 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004275 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003548 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (-) 33975 | -0.006442 | | 2 1 5 2 | 12 5 2 1 | 111 50 | (-) 34087 | -0.003418 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011257 | | 2 1 5 2 | 15 11 1 1 | 99 56 | (-) 34759 | 0.007099 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006906 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003467 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003884 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003818 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011257 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.007099 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003726 | | 6 6 1 5 | 11 4 1 2 | 11 100 | (-) 39687 | 0.003693 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.004052 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011104 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | 0.006430 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011104 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | 0.004893 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.004236 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006430 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | -0.003302 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.004572 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003437 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | -0.003434 | | 5 3 3 1 | 26 2 1 3 | 82 32 | (-) 44774 | -0.003560 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | -0.006615 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.005152 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004133 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003993 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.005152 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | 0.003735 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011257 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.007099 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.004573 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | 0.004252 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.006116 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | -0.004275 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006906 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | -0.003467 | | 7 1 1 3 | 16 11 2 1 | 32 64 | (+) 48372 | 0.003884 | | 7 1 1 3 | 2 11 3 1 | 34 64 | (+) 48374 | -0.003818 | | 5 1 3 3 | 27 11 1 1 | 83 64 | (-) 48423 | -0.007099 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013813 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.004015 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | 0.003548 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (-) 47639 | -0.006442 | | 3 1 5 3 | 11 5 1 1 | 95 58 | (-) 47751 | -0.003418 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011257 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003726 | | 7 7 1 5 | 11 4 1 2 | 11 100 | (-) 52455 | 0.003693 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.004028 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | 0.007581 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.004455 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006942 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005219 | | 8 2 1 3 | 5 3 2 1 | 13 42 | (+) 56891 | 0.003480 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003586 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003258 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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= 0.627607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1960032562 5.3335199104 2 0.4166581894 11.3378460772 3 0.5707283920 15.5303095533 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.126108100064215 @@ 6 2 -108.905453166799589 @@ 6 3 -108.751382964281945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6731 % Double Excitation Contribution : 6.3269 % ||T1||/||T2|| : 3.8478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.958315 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051433 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065984 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079266 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133530 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193570 Printed all double excitations greater than 0.050307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8441 % Double Excitation Contribution : 5.1559 % ||T1||/||T2|| : 4.2890 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 | 49 | | 0.862735 | | 5 2 | 2 1 | 50 | | 0.409492 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.095434 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194776 Printed all double excitations greater than 0.045413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8863 % Double Excitation Contribution : 66.1137 % ||T1||/||T2|| : 0.7159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.539508 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.228639 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.597441 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.418479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.116424 Printed all double excitations greater than 0.162621 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= 0.570728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197245 5.367296 2 0.418311 11.382829 3 0.573530 15.606547 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= 0.573530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197187 5.365743 2 0.418233 11.380711 3 0.573397 15.602931 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= 0.573397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197190 5.365815 2 0.418237 11.380808 3 0.573404 15.603119 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.748707265048736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6716 % Double Excitation Contribution : 6.3284 % ||T1||/||T2|| : 3.8473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.958240 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051236 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065817 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079451 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.133786 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193568 Printed all double excitations greater than 0.050313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8764 % Double Excitation Contribution : 5.1236 % ||T1||/||T2|| : 4.3032 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 | 49 | | 0.862229 | | 5 2 | 2 1 | 50 | | 0.410700 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.094419 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194809 Printed all double excitations greater than 0.045271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3610 % Double Excitation Contribution : 65.6390 % ||T1||/||T2|| : 0.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 17 | | -0.543617 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | -0.226226 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.594624 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | -0.417928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.117236 Printed all double excitations greater than 0.162036 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= 0.418237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200113 5.445354 2 0.422147 11.487199 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= 0.422147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200050 5.443635 2 0.422058 11.484785 Converged root to diff. 0.000089 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.900053260915797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6785 % Double Excitation Contribution : 6.3215 % ||T1||/||T2|| : 3.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.958121 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050750 | | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065388 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079735 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.134214 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.193575 Printed all double excitations greater than 0.050285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9529 % Double Excitation Contribution : 5.0471 % ||T1||/||T2|| : 4.3374 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 | 49 | | 0.861036 | | 5 2 | 2 1 | 50 | | 0.413555 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.092018 | | 6 3 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.049095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044932 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203383 5.534326 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203341 5.533187 Converged root to diff. 0.000042 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.118770485663887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7067 % Double Excitation Contribution : 6.2933 % ||T1||/||T2|| : 3.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.958093 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.064845 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.079792 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.134353 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.056553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193604 Printed all double excitations greater than 0.050173 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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= 0.621486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1556073474 4.2342913172 2 0.3770645133 10.2604473432 3 0.5530364924 15.0488884765 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.166504008802690 @@ 6 2 -108.945046842951513 @@ 6 3 -108.769074863859231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5818 % Double Excitation Contribution (+/-): 0.2461 % / 1.1720 % ||T1||/||T2|| : 8.3375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.980436 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026750 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048394 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8514 % Double Excitation Contribution (+/-): 0.1549 % / 0.9936 % ||T1||/||T2|| : 9.2771 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 | 49 | | 0.848531 | | 5 2 | 2 1 | 50 | | 0.467973 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.035591 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9739 % Double Excitation Contribution (+/-): 12.8946 % / 70.1315 % ||T1||/||T2|| : 0.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.147522 | | 5 2 | 2 1 | 50 | | -0.082674 | | 6 1 | 1 2 | 17 | | 0.353302 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.545311 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.336809 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.569752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.082399 Printed all double excitations greater than 0.182237 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= 0.553036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157016 4.272628 2 0.378758 10.306528 3 0.556785 15.150889 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= 0.556785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156948 4.270784 2 0.378677 10.304316 3 0.556592 15.145639 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= 0.556592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156952 4.270879 2 0.378681 10.304430 3 0.556602 15.145898 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.765509845788529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.2448 % / 1.1721 % ||T1||/||T2|| : 8.3413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.980340 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026707 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048451 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8599 % Double Excitation Contribution (+/-): 0.1542 % / 0.9859 % ||T1||/||T2|| : 9.3119 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 | 49 | | 0.847626 | | 5 2 | 2 1 | 50 | | 0.469382 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.035154 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1464 % Double Excitation Contribution (+/-): 12.4993 % / 69.3543 % ||T1||/||T2|| : 0.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.148965 | | 5 2 | 2 1 | 50 | | -0.087883 | | 6 1 | 1 2 | 17 | | 0.367275 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.538105 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.331489 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.570283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.085197 Printed all double excitations greater than 0.180946 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= 0.378681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160027 4.354543 2 0.382412 10.405967 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= 0.382412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159975 4.353134 2 0.382348 10.404224 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.939763165021901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5880 % Double Excitation Contribution (+/-): 0.2415 % / 1.1705 % ||T1||/||T2|| : 8.3560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.980140 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026603 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048511 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.026694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8784 % Double Excitation Contribution (+/-): 0.1525 % / 0.9691 % ||T1||/||T2|| : 9.3892 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 | 49 | | 0.845626 | | 5 2 | 2 1 | 50 | | 0.472472 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.034197 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.025103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021181 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162982 4.434970 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162950 4.434105 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.159160999682413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5968 % Double Excitation Contribution (+/-): 0.2377 % / 1.1655 % ||T1||/||T2|| : 8.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.979968 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026481 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.048441 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.027286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023691 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 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= 0.627607 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1960032562 5.3335199104 2 0.4166581894 11.3378460772 3 0.5707283920 15.5303095533 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.126108100064215 @@ 7 2 -108.905453166799603 @@ 7 3 -108.751382964281945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6731 % Double Excitation Contribution : 6.3269 % ||T1||/||T2|| : 3.8478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.958315 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051433 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065984 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133530 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079266 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193570 Printed all double excitations greater than 0.050307 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8441 % Double Excitation Contribution : 5.1559 % ||T1||/||T2|| : 4.2890 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 | 57 | | 0.862735 | | 5 3 | 2 1 | 58 | | 0.409492 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.095434 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.049366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194776 Printed all double excitations greater than 0.045413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.8863 % Double Excitation Contribution : 66.1137 % ||T1||/||T2|| : 0.7159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.539508 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.597441 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.228639 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.418479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.116424 Printed all double excitations greater than 0.162621 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= 0.570728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197245 5.367296 2 0.418311 11.382829 3 0.573530 15.606547 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= 0.573530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197187 5.365743 2 0.418233 11.380711 3 0.573397 15.602931 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= 0.573397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197190 5.365815 2 0.418237 11.380808 3 0.573404 15.603119 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.748707265048751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6716 % Double Excitation Contribution : 6.3284 % ||T1||/||T2|| : 3.8473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.958240 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.051236 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065817 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.133786 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079451 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193568 Printed all double excitations greater than 0.050313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8764 % Double Excitation Contribution : 5.1236 % ||T1||/||T2|| : 4.3032 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 | 57 | | 0.862229 | | 5 3 | 2 1 | 58 | | 0.410700 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.094419 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.049302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194809 Printed all double excitations greater than 0.045271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3610 % Double Excitation Contribution : 65.6390 % ||T1||/||T2|| : 0.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 17 | | -0.543617 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.594624 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | -0.226226 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | -0.417928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.117236 Printed all double excitations greater than 0.162036 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= 0.418237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200113 5.445354 2 0.422147 11.487199 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= 0.422147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200050 5.443635 2 0.422058 11.484785 Converged root to diff. 0.000089 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.900053260915797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6785 % Double Excitation Contribution : 6.3215 % ||T1||/||T2|| : 3.8495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.958121 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.050750 | | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.065388 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.134214 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079735 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.193575 Printed all double excitations greater than 0.050285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9529 % Double Excitation Contribution : 5.0471 % ||T1||/||T2|| : 4.3374 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 | 57 | | 0.861036 | | 5 3 | 2 1 | 58 | | 0.413555 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.092018 | | 6 1 3 2 | 1 19 1 1 | 41 64 | 50635 | 0.049095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.194888 Printed all double excitations greater than 0.044932 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203383 5.534326 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203341 5.533187 Converged root to diff. 0.000042 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.118770485663887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7067 % Double Excitation Contribution : 6.2933 % ||T1||/||T2|| : 3.8587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.958093 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | 6481 | 0.064845 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.134353 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.079792 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.056553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.193604 Printed all double excitations greater than 0.050173 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 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= 0.621486 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1556073474 4.2342913172 2 0.3770645133 10.2604473432 3 0.5530364924 15.0488884765 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.166504008802690 @@ 7 2 -108.945046842951498 @@ 7 3 -108.769074863859231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5818 % Double Excitation Contribution (+/-): 0.2461 % / 1.1720 % ||T1||/||T2|| : 8.3375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.980436 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026750 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025618 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023817 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8514 % Double Excitation Contribution (+/-): 0.1549 % / 0.9936 % ||T1||/||T2|| : 9.2771 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 | 57 | | 0.848531 | | 5 3 | 2 1 | 58 | | 0.467973 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.035591 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.198848 Printed all double excitations greater than 0.021434 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9739 % Double Excitation Contribution (+/-): 12.8946 % / 70.1315 % ||T1||/||T2|| : 0.4522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.147522 | | 5 3 | 2 1 | 58 | | -0.082674 | | 7 1 | 1 2 | 17 | | 0.353302 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.545311 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.336809 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.569752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.082399 Printed all double excitations greater than 0.182237 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= 0.553036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157016 4.272628 2 0.378758 10.306528 3 0.556785 15.150889 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= 0.556785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156948 4.270784 2 0.378677 10.304316 3 0.556592 15.145639 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= 0.556592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156952 4.270879 2 0.378681 10.304430 3 0.556602 15.145898 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.765509845788529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5831 % Double Excitation Contribution (+/-): 0.2448 % / 1.1721 % ||T1||/||T2|| : 8.3413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.980340 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026707 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025973 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8599 % Double Excitation Contribution (+/-): 0.1542 % / 0.9859 % ||T1||/||T2|| : 9.3119 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 | 57 | | 0.847626 | | 5 3 | 2 1 | 58 | | 0.469382 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.035154 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021355 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.1464 % Double Excitation Contribution (+/-): 12.4993 % / 69.3543 % ||T1||/||T2|| : 0.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.148965 | | 5 3 | 2 1 | 58 | | -0.087883 | | 7 1 | 1 2 | 17 | | 0.367275 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.538105 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.331489 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.570283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.085197 Printed all double excitations greater than 0.180946 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= 0.378681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160027 4.354543 2 0.382412 10.405967 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= 0.382412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159975 4.353134 2 0.382348 10.404224 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.939763165021901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5880 % Double Excitation Contribution (+/-): 0.2415 % / 1.1705 % ||T1||/||T2|| : 8.3560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.980140 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026603 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.026694 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8784 % Double Excitation Contribution (+/-): 0.1525 % / 0.9691 % ||T1||/||T2|| : 9.3892 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 | 57 | | 0.845626 | | 5 3 | 2 1 | 58 | | 0.472472 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.034197 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.025103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021181 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162982 4.434970 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.162982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.162950 4.434105 Converged root to diff. 0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.159160999682413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5968 % Double Excitation Contribution (+/-): 0.2377 % / 1.1655 % ||T1||/||T2|| : 8.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.979968 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.026481 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.027286 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.048441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023691 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.716705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1561859936 4.2500370814 2 0.1767147712 4.8086535359 3 0.6808194876 18.5260406546 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.165925362597605 @@ 8 2 -109.145396585001166 @@ 8 3 -108.641291868650882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3974 % Double Excitation Contribution : 2.6026 % ||T1||/||T2|| : 6.1174 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 | 41 | | -0.692190 | | 7 2 | 1 1 | 25 | | 0.692190 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006899 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006899 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009758 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009808 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008486 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009758 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009808 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008486 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011270 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007432 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009746 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007431 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011319 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006769 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.021927 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011416 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011020 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.011029 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017046 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.017883 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012167 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.011029 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012418 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008378 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011319 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006769 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017046 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.017883 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012167 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.011029 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.021927 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011416 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011020 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.011029 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012418 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008378 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009746 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007431 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011270 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007432 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008036 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021670 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012535 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021670 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012535 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007107 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007553 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006791 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012195 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009405 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009405 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007674 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007674 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008315 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008315 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022293 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022293 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014068 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014068 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006865 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007671 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008036 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021670 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012535 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021670 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012535 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009405 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007107 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007553 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006791 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012195 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009405 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022293 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008315 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007674 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007674 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008315 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014068 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014068 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022293 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006865 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007671 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011319 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006769 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007433 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.011029 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013417 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008848 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014941 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007072 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008849 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.010076 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010952 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012418 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008378 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006979 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006955 | | 6 1 3 1 | 7 8 1 3 | 47 62 | 41875 | -0.006455 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.013900 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.011029 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007714 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011319 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006769 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.013900 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.011029 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.010076 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010952 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012418 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007433 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.011029 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008378 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006979 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006955 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014941 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008849 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007714 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013417 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008848 | | 7 3 2 3 | 16 3 1 1 | 40 99 | 44532 | 0.006455 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197380 Printed all double excitations greater than 0.006453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9390 % Double Excitation Contribution : 4.0610 % ||T1||/||T2|| : 4.8605 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 | 41 | | 0.688115 | | 7 2 | 1 1 | 25 | | 0.688115 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.051581 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.065825 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.051581 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.065825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1487 % Double Excitation Contribution : 19.8513 % ||T1||/||T2|| : 2.0093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.625338 | | 7 2 | 2 1 | 26 | | 0.625327 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.111063 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.114581 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.114579 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.111064 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.100725 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.100723 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.162742 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107587 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107589 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.162743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.179052 Printed all double excitations greater than 0.089110 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.680819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158021 4.299964 2 0.178470 4.856413 3 0.681939 18.556511 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.681939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157968 4.298536 2 0.178419 4.855029 3 0.681908 18.555654 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.640203583406361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3802 % Double Excitation Contribution : 2.6198 % ||T1||/||T2|| : 6.0968 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 | 41 | | -0.692061 | | 7 2 | 1 1 | 25 | | 0.692061 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.006931 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.006931 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.009802 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.009841 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008525 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.009802 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.009841 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008525 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011320 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007453 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.009780 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007448 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011320 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006769 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.022318 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011720 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.011243 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.011017 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.017361 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.018150 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.012364 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.011017 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012418 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008378 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011320 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006769 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.017361 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.018150 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.012364 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.011017 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.022318 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011720 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.011243 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.011017 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012418 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008378 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.009780 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007448 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011320 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007453 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008040 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021669 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012538 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021669 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012538 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007107 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007528 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006800 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012200 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009409 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009409 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007696 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007696 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008342 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008342 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022293 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022293 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014072 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014072 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006874 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007673 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008040 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021669 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012538 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021669 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012538 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009409 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007107 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007528 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006800 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012200 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009409 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022293 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008342 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007696 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007696 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008342 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014072 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014072 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022293 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006874 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007673 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011320 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006769 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007751 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.011017 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013419 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008843 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.014959 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007077 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008848 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.009908 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.010808 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012418 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008378 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006959 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006938 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.014181 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.011017 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007708 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011320 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006769 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.014181 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.011017 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.009908 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010808 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012418 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007751 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.011017 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008378 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006959 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006938 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.014959 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008848 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007708 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013419 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008843 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197363 Printed all double excitations greater than 0.006474 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9232 % Double Excitation Contribution : 4.0768 % ||T1||/||T2|| : 4.8507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.687996 | | 7 2 | 1 1 | 25 | | 0.687995 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.051410 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.065676 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.051410 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.065676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195881 Printed all double excitations greater than 0.040382 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3349 % Double Excitation Contribution : 19.6651 % ||T1||/||T2|| : 2.0212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.626000 | | 7 2 | 2 1 | 26 | | 0.625993 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.110888 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.114276 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.114276 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.110889 | | 2 3 5 1 | 5 2 2 3 | 104 32 | 15538 | -0.099389 | | 3 2 5 1 | 12 2 1 3 | 96 32 | 28298 | -0.099388 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.161962 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.107003 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.107004 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.161964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.179259 Printed all double excitations greater than 0.088691 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= 0.178419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175064 4.763727 2 0.195076 5.308278 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= 0.195076 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174666 4.752900 2 0.194682 5.297579 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= 0.194682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174675 4.753146 2 0.194691 5.297822 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.127419971123132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2232 % Double Excitation Contribution : 2.7768 % ||T1||/||T2|| : 5.9172 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 | 41 | | -0.690861 | | 7 2 | 1 1 | 25 | | 0.690861 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007212 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007212 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010208 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010170 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008871 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010208 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010170 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008871 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011780 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007636 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010044 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007587 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011303 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006765 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025715 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014200 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.013133 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010912 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.019971 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020308 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.014011 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.006770 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010912 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012389 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008362 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011303 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006765 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.019971 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020308 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.014011 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.006770 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010912 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025715 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014200 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.013133 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010912 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012389 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008362 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010044 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007587 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011780 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007636 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008067 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021616 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012553 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021616 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012553 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007066 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007278 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006852 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012227 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009397 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009397 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007848 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007848 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008538 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008538 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022233 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022233 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014085 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014085 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006907 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007687 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008067 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021616 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012553 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021616 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012553 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009397 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007066 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007278 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006852 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012227 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009397 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022233 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008538 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007848 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007848 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008538 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014085 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014085 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022233 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006907 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007687 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011303 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006765 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009785 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010369 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010912 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013340 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008770 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015076 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007105 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008819 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.008350 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.009454 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012389 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008362 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006765 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006756 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016477 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.006845 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010912 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007635 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011303 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006765 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016477 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.006845 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010912 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.008350 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.009454 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012389 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009785 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010369 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010912 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008362 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006765 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006756 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015076 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008819 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007635 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013340 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008770 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197204 Printed all double excitations greater than 0.006665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7889 % Double Excitation Contribution : 4.2111 % ||T1||/||T2|| : 4.7694 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 | 41 | | 0.686883 | | 7 2 | 1 1 | 25 | | 0.686883 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.049522 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.064029 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.049522 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.064029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.195744 Printed all double excitations greater than 0.041042 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175152 4.766130 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175141 4.765839 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.146970006828440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2191 % Double Excitation Contribution : 2.7809 % ||T1||/||T2|| : 5.9126 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 | 41 | | -0.690828 | | 7 2 | 1 1 | 25 | | 0.690828 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007221 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007221 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.010220 | | 7 4 3 1 | 6 8 1 3 | 106 24 | 4016 | -0.010179 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.008881 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.010220 | | 1 4 5 1 | 5 8 1 3 | 121 24 | 4031 | 0.010179 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.008881 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | 0.011787 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | -0.007640 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | -0.010047 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | 0.007589 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.011301 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.006765 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | -0.025795 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.014267 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | 0.013185 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | -0.010909 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.020034 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.020365 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | -0.014055 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | 0.006787 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | -0.010909 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.012387 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | 0.008361 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.011301 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.006765 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.020034 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.020365 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | 0.014055 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | -0.006787 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | 0.010909 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.025795 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.014267 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | -0.013185 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | 0.010909 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.012387 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | -0.008361 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | 0.010047 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | -0.007589 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | -0.011787 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | 0.007640 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | -0.008068 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.021612 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.012553 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.021612 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | 0.012553 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.007064 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.007273 | | 8 3 3 1 | 6 2 1 3 | 82 32 | 15516 | -0.006854 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.012227 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.009396 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.009396 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | 0.007850 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | -0.007850 | | 5 4 2 2 | 14 4 1 1 | 62 49 | 17434 | 0.008542 | | 5 4 2 2 | 24 4 1 1 | 72 49 | 17444 | -0.008542 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.022230 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.022230 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | -0.014085 | | 2 1 5 3 | 15 3 1 1 | 99 56 | 18269 | 0.014085 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | 0.006910 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.007685 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | 0.008068 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | 0.021612 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | 0.012553 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.021612 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.012553 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.009396 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.007064 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.007273 | | 5 2 3 1 | 26 2 1 3 | 82 32 | 28284 | 0.006854 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.012227 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | 0.009396 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.022230 | | 7 1 1 2 | 16 12 3 1 | 48 57 | 31100 | -0.008542 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | -0.007850 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | -0.007850 | | 5 1 3 2 | 17 12 1 1 | 73 57 | 31125 | -0.008542 | | 5 1 3 2 | 27 19 1 1 | 83 64 | 31933 | 0.014085 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | 0.014085 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.022230 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.006910 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.007685 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | 0.011301 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | 0.006765 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.009883 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.010442 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.010909 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | 0.013334 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | -0.008767 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | 0.015074 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.007105 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | -0.008818 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.008310 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.009416 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.012387 | | 6 1 3 1 | 12 4 1 3 | 52 58 | 41592 | 0.008361 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.006761 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | -0.006751 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.016541 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.006902 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | -0.010909 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | -0.007633 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | 0.011301 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | 0.006765 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.016541 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.006902 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.010909 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.008310 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.009416 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.012387 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.009883 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.010442 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.010909 | | 4 2 5 2 | 4 14 1 1 | 60 95 | 44264 | 0.008361 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.006761 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | 0.006751 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | -0.015074 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | 0.008818 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | 0.007633 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | -0.013334 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | 0.008767 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.007105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197199 Printed all double excitations greater than 0.006670 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.716521 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1215797473 3.3083532147 2 0.1507528273 4.1021931030 3 0.6237538244 16.9732049676 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.200531608992293 @@ 8 2 -109.171358528995668 @@ 8 3 -108.698357531868680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3043 % Double Excitation Contribution (+/-): 0.1140 % / 0.5816 % ||T1||/||T2|| : 11.9478 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 | 41 | | 0.696493 | | 7 2 | 1 1 | 25 | | 0.696493 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003880 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003880 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003373 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005911 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005488 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004899 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003373 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005911 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005488 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004899 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005729 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003943 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005130 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.004972 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003706 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012373 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007388 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006661 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005853 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012373 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004377 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007388 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.004061 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006661 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005130 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.004972 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003706 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005729 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003943 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004054 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011265 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006442 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004894 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004249 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003853 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003653 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003599 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006206 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004616 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004359 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003855 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003630 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003896 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014064 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003958 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005627 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004232 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003889 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003418 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004190 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003516 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005271 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006800 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003485 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005095 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003431 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011204 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007021 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003532 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003665 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004054 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004894 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004249 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011265 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006442 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004616 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003853 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003653 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003599 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006206 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004359 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003855 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003630 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011204 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004232 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005627 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003418 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004190 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003889 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003431 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003516 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007021 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003896 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014064 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003958 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005271 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006800 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003485 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005095 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003532 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003665 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005436 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005790 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003523 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003456 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005750 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003943 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007242 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003626 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004327 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003723 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005061 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006358 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004204 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003554 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003514 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005212 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004110 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003935 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005436 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005790 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003523 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005212 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004110 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003723 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.005061 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006358 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005853 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004377 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003456 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.004061 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005750 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004204 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003554 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003514 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007242 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004327 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003935 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003943 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199303 Printed all double excitations greater than 0.003336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8089 % Double Excitation Contribution (+/-): 0.1339 % / 1.0573 % ||T1||/||T2|| : 9.1079 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 | 41 | | 0.696669 | | 7 2 | 1 1 | 25 | | -0.696669 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.027035 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.033560 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.027035 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.033560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021828 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6272 % Double Excitation Contribution (+/-): 0.7722 % / 96.6006 % ||T1||/||T2|| : 0.1643 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.049121 | | 6 3 | 2 1 | 42 | | -0.045149 | | 7 2 | 2 1 | 26 | | -0.045149 | | 8 1 | 1 3 | 17 | | -0.128484 | | 8 1 | 2 3 | 18 | | 0.047363 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673563 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.032417 Printed all double excitations greater than 0.197355 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.623754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124714 3.393652 2 0.154174 4.195282 3 0.628337 17.097922 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628337 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124577 3.389917 2 0.154026 4.191271 3 0.628118 17.091963 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124584 3.390094 2 0.154033 4.191463 3 0.628131 17.092322 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.693980046649671 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3024 % Double Excitation Contribution (+/-): 0.1128 % / 0.5848 % ||T1||/||T2|| : 11.9309 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 | 41 | | 0.696331 | | 7 2 | 1 1 | 25 | | 0.696331 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003907 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003907 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003394 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.005952 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005520 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.004931 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003394 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.005952 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005520 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.004931 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005739 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003949 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.005380 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005178 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.003848 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012559 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.007561 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006785 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005693 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012559 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004313 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.007561 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003991 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006785 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.005380 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005178 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.003848 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005739 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003949 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004057 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011246 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006442 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004894 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004251 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003850 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003629 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003599 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006210 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004606 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004357 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003844 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003637 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.003707 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.014027 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003953 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005647 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004261 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003902 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003442 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004204 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003517 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005084 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006765 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003484 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005087 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003430 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011184 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007019 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003536 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003666 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004057 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004894 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004251 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011246 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006442 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004606 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003850 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003629 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003599 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006210 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004357 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003844 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003637 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011184 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004261 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005647 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003442 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004204 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003902 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003430 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003517 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007019 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.003707 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.014027 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003953 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005084 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006765 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003484 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005087 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003536 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003666 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005430 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005785 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003523 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003354 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.003660 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005744 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003933 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007219 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003628 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004311 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.003578 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004935 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006351 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004202 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003532 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003494 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004917 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004317 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003922 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005430 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005785 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003523 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004917 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004317 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.003578 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004935 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006351 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005693 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003354 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004313 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.003660 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003991 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005744 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004202 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003532 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003494 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007219 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004311 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003922 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003933 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199301 Printed all double excitations greater than 0.003341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8119 % Double Excitation Contribution (+/-): 0.1328 % / 1.0553 % ||T1||/||T2|| : 9.1196 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 | 41 | | 0.696534 | | 7 2 | 1 1 | 25 | | -0.696534 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.026681 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.033318 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.026681 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.033318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198808 Printed all double excitations greater than 0.021800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7204 % Double Excitation Contribution (+/-): 0.7659 % / 96.5137 % ||T1||/||T2|| : 0.1672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.050258 | | 6 3 | 2 1 | 42 | | -0.047252 | | 7 2 | 2 1 | 26 | | -0.047252 | | 8 1 | 1 3 | 17 | | -0.130030 | | 8 1 | 2 3 | 18 | | 0.047551 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.673052 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.673052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.032988 Printed all double excitations greater than 0.197261 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= 0.154033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135160 3.677889 2 0.165850 4.513018 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= 0.165850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134968 3.672679 2 0.165630 4.507026 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= 0.165630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134972 3.672772 2 0.165634 4.507129 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.156477398547153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2981 % Double Excitation Contribution (+/-): 0.1088 % / 0.5930 % ||T1||/||T2|| : 11.8943 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 | 41 | | 0.695784 | | 7 2 | 1 1 | 25 | | 0.695784 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003981 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003981 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003473 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006084 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005623 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005036 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003473 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006084 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005623 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005036 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005752 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003957 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.006126 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005778 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004266 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013073 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008045 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007143 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005139 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013073 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004103 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008045 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003738 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007143 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.006126 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005778 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004266 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005752 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003957 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004064 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011155 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006433 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003354 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004885 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004255 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003828 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003535 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003591 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006210 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004554 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004331 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003783 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003652 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013856 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003925 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005710 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004343 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003928 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003514 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004238 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003514 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004447 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006621 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003469 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005048 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003423 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011088 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007004 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003542 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003664 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004064 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003354 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004885 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004255 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011155 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006433 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004554 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003828 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003535 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003591 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006210 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004331 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003783 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003652 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011088 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004343 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005710 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003514 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004238 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003928 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003423 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003514 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007004 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013856 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003925 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004447 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006621 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003469 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005048 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003542 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003664 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005398 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005753 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003519 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004221 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004261 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005725 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003874 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007114 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003628 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004244 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004499 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006311 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004193 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003442 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003415 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003996 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004923 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003869 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005398 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005753 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003519 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003996 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004923 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004499 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006311 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005139 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004221 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004103 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004261 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003738 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005725 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004193 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003442 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003415 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007114 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004244 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003869 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003874 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8276 % Double Excitation Contribution (+/-): 0.1288 % / 1.0436 % ||T1||/||T2|| : 9.1813 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 | 41 | | 0.696089 | | 7 2 | 1 1 | 25 | | -0.696089 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.025359 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.032384 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.025359 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.032384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021655 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135460 3.686059 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135453 3.685858 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.186658560949525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2980 % Double Excitation Contribution (+/-): 0.1087 % / 0.5933 % ||T1||/||T2|| : 11.8929 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 | 41 | | 0.695763 | | 7 2 | 1 1 | 25 | | 0.695763 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | -0.003988 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | -0.003988 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003477 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | -0.006089 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.005632 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | 0.005040 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003477 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | -0.006089 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.005632 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | 0.005040 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005749 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003956 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.006151 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | -0.005808 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.004284 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.013088 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | -0.008069 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.007158 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005119 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.013088 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.004100 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | -0.008069 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003725 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.007158 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.006151 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | -0.005808 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.004284 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005749 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003956 | | 6 3 1 1 | 2 2 1 2 | 2 17 | (-) 13726 | -0.004065 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011151 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | 0.006433 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.003354 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | 0.004885 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.004255 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.003827 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003533 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | -0.003591 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | -0.006210 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004554 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.004329 | | 2 3 5 1 | 6 2 2 3 | 105 32 | (-) 15539 | 0.003780 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | 0.003653 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013845 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003922 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.005717 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | 0.004348 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003926 | | 5 4 2 2 | 1 4 1 1 | 49 49 | (+) 17421 | -0.003517 | | 5 4 2 2 | 24 4 1 1 | 72 49 | (-) 17444 | 0.004236 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003514 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.004426 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (-) 17485 | -0.006614 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | -0.003467 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005046 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003422 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011085 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.007003 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003543 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.003663 | | 7 2 1 1 | 2 2 1 2 | 2 17 | (-) 26494 | -0.004065 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.003354 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | 0.004885 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.004255 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011151 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | 0.006433 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004554 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.003827 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003533 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | -0.003591 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006210 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.004329 | | 3 2 5 1 | 13 2 1 3 | 97 32 | (-) 28299 | 0.003780 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | 0.003653 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011085 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | 0.004348 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.005717 | | 7 1 1 2 | 1 12 3 1 | 33 57 | (+) 31085 | -0.003517 | | 7 1 1 2 | 16 12 3 1 | 48 57 | (-) 31100 | -0.004236 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003926 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003422 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003514 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.007003 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013845 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003922 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.004426 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (-) 31149 | -0.006614 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | -0.003467 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005046 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003543 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | 0.003663 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005396 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005751 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003518 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.004252 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.004285 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005725 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003868 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007103 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | -0.003628 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004239 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.004484 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006309 | | 6 1 3 1 | 12 4 1 3 | 52 58 | (-) 41592 | -0.004193 | | 6 1 3 1 | 14 5 1 3 | 54 59 | (-) 41666 | 0.003439 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003410 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.003961 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.004948 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003867 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005396 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005751 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003518 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.003961 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | 0.004948 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.004484 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006309 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005119 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.004252 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.004100 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | 0.004285 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003725 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005725 | | 4 2 5 2 | 4 14 1 1 | 60 95 | (-) 44264 | 0.004193 | | 4 2 5 2 | 6 15 1 1 | 62 96 | (-) 44338 | 0.003439 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003410 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007103 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004239 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003867 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003868 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | -0.003628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199297 Printed all double excitations greater than 0.003352 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7251904748 Total MP2 energy: -109.3460334705 Total CC2 energy: -109.3796115754 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5432054 | 14.78137 | 119219.808 | 92.66 | | ^1Ag | 2 | 0.6442998 | 17.53229 | 141407.462 | 92.88 | | ^1Ag | 3 | 0.6510003 | 17.71462 | 142878.048 | 90.08 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5210343 | 14.17806 | 114353.808 | 97.36 | | ^3Ag | 2 | 0.6123942 | 16.66409 | 134404.993 | 97.09 | | ^3Ag | 3 | 0.6418856 | 17.46660 | 140877.607 | 97.67 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4557838 | 12.40251 | 100032.979 | 82.97 | | ^1B3u | 2 | 0.5728397 | 15.58776 | 125723.772 | 95.85 | | ^1B3u | 3 | 0.6269018 | 17.05887 | 137589.042 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3874637 | 10.54342 | 85038.453 | 96.35 | | ^3B3u | 2 | 0.5550381 | 15.10335 | 121816.777 | 98.72 | | ^3B3u | 3 | 0.6193636 | 16.85374 | 135934.586 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4557838 | 12.40251 | 100032.979 | 82.97 | | ^1B2u | 2 | 0.5728397 | 15.58776 | 125723.772 | 95.85 | | ^1B2u | 3 | 0.6269018 | 17.05887 | 137589.042 | 92.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3874637 | 10.54342 | 85038.453 | 96.35 | | ^3B2u | 2 | 0.5550381 | 15.10335 | 121816.777 | 98.72 | | ^3B2u | 3 | 0.6193636 | 16.85374 | 135934.586 | 97.04 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6442989 | 17.53227 | 141407.266 | 90.36 | | ^1B1g | 2 | 0.6509104 | 17.71217 | 142858.317 | 91.27 | | ^1B1g | 3 | 0.9554661 | 25.99955 | 209700.560 | 25.30 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6418860 | 17.46661 | 140877.696 | 97.67 | | ^3B1g | 2 | 0.6506379 | 17.70476 | 142798.507 | 97.25 | | ^3B1g | 3 | 0.9557347 | 26.00686 | 209759.512 | 70.82 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2700704 | 7.34899 | 59273.596 | 97.03 | | ^1B1u | 2 | 0.3797965 | 10.33479 | 83355.693 | 96.25 | | ^1B1u | 3 | 0.5291605 | 14.39919 | 116137.307 | 93.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1581348 | 4.30307 | 34706.568 | 99.34 | | ^3B1u | 2 | 0.2023806 | 5.50706 | 44417.404 | 99.30 | | ^3B1u | 3 | 0.4224930 | 11.49662 | 92726.487 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2365967 | 6.43812 | 51926.976 | 93.90 | | ^1B2g | 2 | 0.4965449 | 13.51167 | 108979.005 | 97.15 | | ^1B2g | 3 | 0.6622605 | 18.02103 | 145349.388 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2015479 | 5.48440 | 44234.659 | 98.33 | | ^3B2g | 2 | 0.4531116 | 12.32979 | 99446.497 | 99.24 | | ^3B2g | 3 | 0.6527906 | 17.76334 | 143270.973 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2365967 | 6.43812 | 51926.976 | 93.90 | | ^1B3g | 2 | 0.4965449 | 13.51167 | 108979.005 | 97.15 | | ^1B3g | 3 | 0.6622605 | 18.02103 | 145349.388 | 94.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2015479 | 5.48440 | 44234.659 | 98.33 | | ^3B3g | 2 | 0.4531116 | 12.32979 | 99446.497 | 99.24 | | ^3B3g | 3 | 0.6527906 | 17.76334 | 143270.973 | 98.02 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2424843 | 6.59833 | 53219.145 | 97.51 | | ^1Au | 2 | 0.2700704 | 7.34899 | 59273.608 | 97.03 | | ^1Au | 3 | 0.7578257 | 20.62149 | 166323.525 | 94.11 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2023794 | 5.50702 | 44417.144 | 99.30 | | ^3Au | 2 | 0.2400573 | 6.53229 | 52686.495 | 99.08 | | ^3Au | 3 | 0.7540830 | 20.51964 | 165502.087 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8364061545 2 ^1Ag -108.7353117642 3 ^1Ag -108.7286112836 1 ^3Ag -108.8585772821 2 ^3Ag -108.7672173619 3 ^3Ag -108.7377259610 1 ^1B3u -108.9238277815 2 ^1B3u -108.8067719134 3 ^1B3u -108.7527097682 1 ^3B3u -108.9921478706 2 ^3B3u -108.8245734947 3 ^3B3u -108.7602480241 1 ^1B2u -108.9238277815 2 ^1B2u -108.8067719134 3 ^1B2u -108.7527097682 1 ^3B2u -108.9921478706 2 ^3B2u -108.8245734947 3 ^3B2u -108.7602480241 1 ^1B1g -108.7353126584 2 ^1B1g -108.7287011833 3 ^1B1g -108.4241455127 1 ^3B1g -108.7377255581 2 ^3B1g -108.7289736991 3 ^3B1g -108.4238769053 1 ^1B1u -109.1095411997 2 ^1B1u -108.9998150893 3 ^1B1u -108.8504510652 1 ^3B1u -109.2214768162 2 ^3B1u -109.1772309901 3 ^3B1u -108.9571186110 1 ^1B2g -109.1430148636 2 ^1B2g -108.8830666862 3 ^1B2g -108.7173510307 1 ^3B2g -109.1780636389 2 ^3B2g -108.9264999917 3 ^3B2g -108.7268209852 1 ^1B3g -109.1430148636 2 ^1B3g -108.8830666862 3 ^1B3g -108.7173510307 1 ^3B3g -109.1780636389 2 ^3B3g -108.9264999917 3 ^3B3g -108.7268209852 1 ^1Au -109.1371273088 2 ^1Au -109.1095411416 3 ^1Au -108.6217858264 1 ^3Au -109.1772321731 2 ^3Au -109.1395542402 3 ^3Au -108.6255285770 Total SCF energy: -108.7251904748 Total RSTAR energy: -109.3796115754 Total CCSD energy: -109.2746535466 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3578069 | 9.73642 | 78529.534 | 1.49 | | ^1Ag | 2 | 0.4916231 | 13.37774 | 107898.793 | 20.00 | | ^1Ag | 3 | 0.4976304 | 13.54121 | 109217.248 | 1.19 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3563642 | 9.69716 | 78212.891 | 0.41 | | ^3Ag | 2 | 0.5305909 | 14.43811 | 116451.250 | 98.35 | | ^3Ag | 3 | 0.5350687 | 14.55996 | 117433.995 | 38.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4103494 | 11.16618 | 90061.290 | 48.44 | | ^1B3u | 2 | 0.5262795 | 14.32079 | 115504.996 | 39.84 | | ^1B3u | 3 | 0.5382646 | 14.64693 | 118135.427 | 90.31 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3735229 | 10.16408 | 81978.807 | 94.99 | | ^3B3u | 2 | 0.4221939 | 11.48848 | 92660.849 | 5.11 | | ^3B3u | 3 | 0.4835133 | 13.15707 | 106118.897 | 19.45 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4103494 | 11.16618 | 90061.290 | 48.44 | | ^1B2u | 2 | 0.5262795 | 14.32079 | 115504.996 | 39.84 | | ^1B2u | 3 | 0.5382646 | 14.64693 | 118135.427 | 90.31 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3735229 | 10.16408 | 81978.807 | 94.99 | | ^3B2u | 2 | 0.4221939 | 11.48848 | 92660.849 | 5.11 | | ^3B2u | 3 | 0.4835133 | 13.15707 | 106118.897 | 19.45 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4180417 | 11.37549 | 91749.543 | 0.03 | | ^1B1g | 2 | 0.4916231 | 13.37774 | 107898.788 | 11.93 | | ^1B1g | 3 | 0.4976303 | 13.54121 | 109217.221 | 0.62 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3563642 | 9.69716 | 78212.890 | 0.41 | | ^3B1g | 2 | 0.4153782 | 11.30302 | 91164.982 | 1.85 | | ^3B1g | 3 | 0.5134494 | 13.97167 | 112689.126 | 30.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2091785 | 5.69204 | 45909.385 | 95.47 | | ^1B1u | 2 | 0.3531824 | 9.61058 | 77514.572 | 95.75 | | ^1B1u | 3 | 0.5528261 | 15.04316 | 121331.312 | 94.20 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0789742 | 2.14900 | 17332.829 | 99.41 | | ^3B1u | 2 | 0.1383569 | 3.76488 | 30365.839 | 99.30 | | ^3B1u | 3 | 0.3945011 | 10.73492 | 86582.986 | 98.73 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2105456 | 5.72924 | 46209.419 | 94.52 | | ^1B2g | 2 | 0.4408124 | 11.99511 | 96747.130 | 95.90 | | ^1B2g | 3 | 0.6276067 | 17.07805 | 137743.745 | 91.71 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1674953 | 4.55778 | 36760.963 | 98.76 | | ^3B2g | 2 | 0.3947178 | 10.74082 | 86630.537 | 99.06 | | ^3B2g | 3 | 0.6214861 | 16.91150 | 136400.425 | 97.97 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2105456 | 5.72924 | 46209.419 | 94.52 | | ^1B3g | 2 | 0.4408124 | 11.99511 | 96747.130 | 95.90 | | ^1B3g | 3 | 0.6276067 | 17.07805 | 137743.745 | 91.71 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1674953 | 4.55778 | 36760.963 | 98.76 | | ^3B3g | 2 | 0.3947178 | 10.74082 | 86630.537 | 99.06 | | ^3B3g | 3 | 0.6214861 | 16.91150 | 136400.425 | 97.97 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1871452 | 5.09248 | 41073.616 | 96.85 | | ^1Au | 2 | 0.2091788 | 5.69204 | 45909.437 | 95.47 | | ^1Au | 3 | 0.7167047 | 19.50253 | 157298.503 | 88.13 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1383563 | 3.76487 | 30365.707 | 99.30 | | ^3Au | 2 | 0.1758320 | 4.78463 | 38590.658 | 98.89 | | ^3Au | 3 | 0.7165213 | 19.49754 | 157258.248 | 97.03 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9168466571 2 ^1Ag -108.7830304656 3 ^1Ag -108.7770231434 1 ^3Ag -108.9182893925 2 ^3Ag -108.7440626043 3 ^3Ag -108.7395848895 1 ^1B3u -108.8643041104 2 ^1B3u -108.7483740565 3 ^1B3u -108.7363889291 1 ^3B3u -108.9011306170 2 ^3B3u -108.8524596482 3 ^3B3u -108.7911402699 1 ^1B2u -108.8643041104 2 ^1B2u -108.7483740565 3 ^1B2u -108.7363889291 1 ^3B2u -108.9011306170 2 ^3B2u -108.8524596482 3 ^3B2u -108.7911402699 1 ^1B1g -108.8566118642 2 ^1B1g -108.7830304901 3 ^1B1g -108.7770232699 1 ^3B1g -108.9182893953 2 ^3B1g -108.8592753235 3 ^3B1g -108.7612041031 1 ^1B1u -109.0654749972 2 ^1B1u -108.9214711652 3 ^1B1u -108.7218274052 1 ^3B1u -109.1956793646 2 ^3B1u -109.1362966046 3 ^3B1u -108.8801524316 1 ^1B2g -109.0641079399 2 ^1B2g -108.8338411821 3 ^1B2g -108.6470468579 1 ^3B2g -109.1071582740 2 ^3B2g -108.8799357724 3 ^3B2g -108.6531674780 1 ^1B3g -109.0641079399 2 ^1B3g -108.8338411821 3 ^1B3g -108.6470468579 1 ^3B3g -109.1071582740 2 ^3B3g -108.8799357724 3 ^3B3g -108.6531674780 1 ^1Au -109.0875083819 2 ^1Au -109.0654747584 3 ^1Au -108.5579488242 1 ^3Au -109.1362972019 2 ^3Au -109.0988215717 3 ^3Au -108.5581322411 Total SCF energy: -108.7251904748 Total RSTAR energy: -109.2746535466 Total CC3 energy: -109.3221113562 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2775031 | 7.55124 | 60904.899 | 0.97 | | ^1Ag | 2 | 0.4036575 | 10.98408 | 88592.572 | 0.34 | | ^1Ag | 3 | 0.4163716 | 11.33005 | 91383.008 | 6.89 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2798194 | 7.61427 | 61413.256 | 0.32 | | ^3Ag | 2 | 0.4421445 | 12.03136 | 97039.509 | 7.96 | | ^3Ag | 3 | 0.4451808 | 12.11399 | 97705.894 | 4.38 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3370057 | 9.17039 | 73964.207 | 17.52 | | ^1B3u | 2 | 0.4403525 | 11.98260 | 96646.194 | 6.84 | | ^1B3u | 3 | 0.4862891 | 13.23260 | 106728.113 | 65.94 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3201823 | 8.71260 | 70271.890 | 6.99 | | ^3B3u | 2 | 0.3405574 | 9.26704 | 74743.716 | 58.71 | | ^3B3u | 3 | 0.3981160 | 10.83329 | 87376.371 | 79.49 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3370057 | 9.17039 | 73964.207 | 17.52 | | ^1B2u | 2 | 0.4403525 | 11.98260 | 96646.194 | 6.84 | | ^1B2u | 3 | 0.4862891 | 13.23260 | 106728.113 | 65.94 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3201823 | 8.71260 | 70271.890 | 6.99 | | ^3B2u | 2 | 0.3405574 | 9.26704 | 74743.716 | 58.71 | | ^3B2u | 3 | 0.3981160 | 10.83329 | 87376.371 | 79.49 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3440345 | 9.36165 | 75506.842 | 0.03 | | ^1B1g | 2 | 0.4036566 | 10.98405 | 88592.374 | 0.18 | | ^1B1g | 3 | 0.4163673 | 11.32993 | 91382.066 | 3.84 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2798181 | 7.61424 | 61412.973 | 0.32 | | ^3B1g | 2 | 0.3310771 | 9.00907 | 72663.026 | 1.03 | | ^3B1g | 3 | 0.4244433 | 11.54969 | 93154.546 | 5.26 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1946934 | 5.29788 | 42730.256 | 95.79 | | ^1B1u | 2 | 0.2917667 | 7.93938 | 64035.385 | 96.21 | | ^1B1u | 3 | 0.5069495 | 13.79480 | 111262.543 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0848612 | 2.30919 | 18624.875 | 99.34 | | ^3B1u | 2 | 0.1354558 | 3.68594 | 29729.107 | 99.30 | | ^3B1u | 3 | 0.3873977 | 10.54163 | 85023.977 | 98.40 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2033409 | 5.53319 | 44628.162 | 93.71 | | ^1B2g | 2 | 0.4220581 | 11.48478 | 92631.044 | 94.95 | | ^1B2g | 3 | 0.5734041 | 15.60312 | 125847.650 | 34.36 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1629504 | 4.43410 | 35763.469 | 98.60 | | ^3B2g | 2 | 0.3823482 | 10.40422 | 83915.728 | 98.88 | | ^3B2g | 3 | 0.5566015 | 15.14590 | 122159.910 | 18.15 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2033409 | 5.53319 | 44628.162 | 93.71 | | ^1B3g | 2 | 0.4220581 | 11.48478 | 92631.044 | 94.95 | | ^1B3g | 3 | 0.5734041 | 15.60312 | 125847.650 | 34.36 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1629504 | 4.43410 | 35763.469 | 98.60 | | ^3B3g | 2 | 0.3823482 | 10.40422 | 83915.728 | 98.88 | | ^3B3g | 3 | 0.5566015 | 15.14590 | 122159.910 | 18.15 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1751413 | 4.76584 | 38439.083 | 97.22 | | ^1Au | 2 | 0.1946914 | 5.29782 | 42729.820 | 95.79 | | ^1Au | 3 | 0.6819078 | 18.55565 | 149661.456 | 80.33 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1354528 | 3.68586 | 29728.452 | 99.30 | | ^3Au | 2 | 0.1656340 | 4.50713 | 36352.451 | 98.83 | | ^3Au | 3 | 0.6281313 | 17.09232 | 137858.886 | 2.72 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -109.0446082174 2 ^1Ag -108.9184538920 3 ^1Ag -108.9057397335 1 ^3Ag -109.0422919693 2 ^3Ag -108.8799668163 3 ^3Ag -108.8769305449 1 ^1B3u -108.9851056307 2 ^1B3u -108.8817588903 3 ^1B3u -108.8358222870 1 ^3B3u -109.0019290625 2 ^3B3u -108.9815539229 3 ^3B3u -108.9239953122 1 ^1B2u -108.9851056307 2 ^1B2u -108.8817588903 3 ^1B2u -108.8358222870 1 ^3B2u -109.0019290625 2 ^3B2u -108.9815539229 3 ^3B2u -108.9239953122 1 ^1B1g -108.9780768683 2 ^1B1g -108.9184547978 3 ^1B1g -108.9057440231 1 ^3B1g -109.0422932608 2 ^3B1g -108.9910342454 3 ^3B1g -108.8976680096 1 ^1B1u -109.1274179815 2 ^1B1u -109.0303446722 3 ^1B1u -108.8151619052 1 ^3B1u -109.2372501793 2 ^3B1u -109.1866555789 3 ^3B1u -108.9347136072 1 ^1B2g -109.1187704857 2 ^1B2g -108.9000532609 3 ^1B2g -108.7487072650 1 ^3B2g -109.1591609997 2 ^3B2g -108.9397631650 3 ^3B2g -108.7655098458 1 ^1B3g -109.1187704857 2 ^1B3g -108.9000532609 3 ^1B3g -108.7487072650 1 ^3B3g -109.1591609997 2 ^3B3g -108.9397631650 3 ^3B3g -108.7655098458 1 ^1Au -109.1469700068 2 ^1Au -109.1274199711 3 ^1Au -108.6402035834 1 ^3Au -109.1866585609 2 ^3Au -109.1564773985 3 ^3Au -108.6939800466 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 123071.538 30873.059 Date and time (Linux) : Sat Jan 25 22:05:51 2020 Host name : nazare054.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 hours 11 minutes 15 seconds Total wall time used in DALTON: 8 hours 34 minutes 34 seconds Date and time (Linux) : Sat Jan 25 22:05:51 2020 Host name : nazare054.cluster