************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 23:43:39 2020 Host name : nazare080.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.800 ******************************************************************* *********** 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 2.40 seconds Total CPU time used in HERMIT: 2.59 seconds Total wall time used in HERMIT: 0.65 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) : Wed Jan 22 23:43:40 2020 Host name : nazare080.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.20 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 : 0.553 0.293 .-----------------------------------. | --- 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) : Wed Jan 22 23:43:40 2020 Host name : nazare080.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 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 : 0.31 seconds Date and time (Linux) : Wed Jan 22 23:43:40 2020 Host name : nazare080.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7846 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7838 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -109.2751385400737973 Iter. 1: Coupled cluster CC2 energy : -109.2731737275041581 Iter. 2: Coupled cluster CC2 energy : -109.2994576960211077 Iter. 3: Coupled cluster CC2 energy : -109.3073507480779654 Iter. 4: Coupled cluster CC2 energy : -109.3074094783055870 Iter. 5: Coupled cluster CC2 energy : -109.3074429726207484 Iter. 6: Coupled cluster CC2 energy : -109.3074573669579195 Iter. 7: Coupled cluster CC2 energy : -109.3074629172783432 Iter. 8: Coupled cluster CC2 energy : -109.3074642074792848 Iter. 9: Coupled cluster CC2 energy : -109.3074635777460912 Iter. 10: Coupled cluster CC2 energy : -109.3074636516460885 Iter. 11: Coupled cluster CC2 energy : -109.3074635606164691 Iter. 12: Coupled cluster CC2 energy : -109.3074635567153052 CC2 energy converged to within 0.10D-07 is -109.307463556715 Final 2-norm of the CC vector function: 9.97428146D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7251904748 Total MP2 energy: -109.2751385401 Total CC2 energy: -109.3074635567 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5425901838 14.7646299593 2 0.6435926614 17.5130471830 3 0.6505749753 17.7030456095 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.764873372939775 @@ 1 2 -108.663870895353568 @@ 1 3 -108.656888581442573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6932 % Double Excitation Contribution : 7.3068 % ||T1||/||T2|| : 3.5617 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.944948 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | 0.061884 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.116963 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.116963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.192555 Printed all double excitations greater than 0.054062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9236 % Double Excitation Contribution : 7.0764 % ||T1||/||T2|| : 3.6237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.675398 | | 3 3 | 1 1 | 70 | | 0.675398 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.109365 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.089170 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.109365 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.089170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.192794 Printed all double excitations greater than 0.053203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3479 % Double Excitation Contribution : 9.6521 % ||T1||/||T2|| : 3.0595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 29 | | 0.439457 | | 2 2 | 1 1 | 55 | | 0.533184 | | 3 3 | 1 1 | 70 | | 0.533184 | | 5 5 | 1 1 | 85 | | 0.345020 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.087654 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.070199 | | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | -0.146956 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.087654 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.070199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.190103 Printed all double excitations greater than 0.062136 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5202510371 14.1567508574 2 0.6127302986 16.6732395720 3 0.6411901029 17.4476702405 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.787212519569223 @@ 1 2 -108.694733258127258 @@ 1 3 -108.666273453855567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3721 % Double Excitation Contribution (+/-): 0.9723 % / 1.6555 % ||T1||/||T2|| : 6.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.962178 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.044025 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.044025 | | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.036958 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.057330 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.057330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197355 Printed all double excitations greater than 0.032421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1681 % Double Excitation Contribution (+/-): 1.3431 % / 1.4888 % ||T1||/||T2|| : 5.8576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.447193 | | 3 3 | 1 1 | 70 | | -0.447193 | | 5 5 | 1 1 | 85 | | 0.666000 | | 5 5 | 2 1 | 86 | | 0.269174 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.036847 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.047448 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.048823 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.036847 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.047448 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.048823 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.047012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.197148 Printed all double excitations greater than 0.033656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6814 % Double Excitation Contribution (+/-): 0.3561 % / 1.9624 % ||T1||/||T2|| : 6.4908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.692263 | | 3 3 | 1 1 | 70 | | 0.692263 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | -0.030625 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.093166 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | -0.037919 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | -0.037919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030454 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577589149 12.4562537090 2 0.5718400273 15.5605586897 3 0.6266188387 17.0511659739 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.849704641812579 @@ 2 2 -108.735623529407405 @@ 2 3 -108.680844717983504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9059 % Double Excitation Contribution : 17.0941 % ||T1||/||T2|| : 2.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.882610 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.189843 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.130681 | | 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | 0.097256 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.096968 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.232000 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.182105 Printed all double excitations greater than 0.082690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8653 % Double Excitation Contribution : 4.1347 % ||T1||/||T2|| : 4.8152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.971643 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.070126 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050421 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.047563 | | 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.042257 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.054723 | | 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | 0.051762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195822 Printed all double excitations greater than 0.040668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9730 % Double Excitation Contribution : 7.0270 % ||T1||/||T2|| : 3.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.927774 | | 6 5 | 1 1 | 66 | | 0.220351 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.076147 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.066777 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.100557 | | 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | 0.063120 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.102701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053017 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3888254498 10.5804787055 2 0.5539331354 15.0732873745 3 0.6189673958 16.8429596200 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.918638106902094 @@ 2 2 -108.753530421295309 @@ 2 3 -108.688496160935173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3532 % Double Excitation Contribution (+/-): 0.9251 % / 2.7217 % ||T1||/||T2|| : 5.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.965226 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.065280 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.084719 | | 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.044677 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.049044 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.066528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7263 % Double Excitation Contribution (+/-): 0.4036 % / 0.8700 % ||T1||/||T2|| : 8.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.966248 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | -0.024431 | | 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | -0.023059 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | 0.023005 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | -0.024298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0588 % Double Excitation Contribution (+/-): 0.9138 % / 2.0274 % ||T1||/||T2|| : 5.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.951134 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.038672 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.040681 | | 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.039226 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.045639 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.052433 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.051044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034300 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577589149 12.4562537090 2 0.5718400273 15.5605586897 3 0.6266188387 17.0511659739 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.849704641812593 @@ 3 2 -108.735623529407405 @@ 3 3 -108.680844717983632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9059 % Double Excitation Contribution : 17.0941 % ||T1||/||T2|| : 2.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.882610 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.232000 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.096968 | | 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | 0.097256 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.130681 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.189843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.182105 Printed all double excitations greater than 0.082690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8653 % Double Excitation Contribution : 4.1347 % ||T1||/||T2|| : 4.8152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.971643 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050421 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.070126 | | 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.042257 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.047563 | | 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | 0.051762 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.054723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195822 Printed all double excitations greater than 0.040668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9730 % Double Excitation Contribution : 7.0270 % ||T1||/||T2|| : 3.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.927774 | | 7 5 | 1 1 | 66 | | 0.220351 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.066777 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.076147 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.102701 | | 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | 0.063120 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.100557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053017 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3888254498 10.5804787055 2 0.5539331354 15.0732873745 3 0.6189673958 16.8429596200 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.918638106902108 @@ 3 2 -108.753530421295309 @@ 3 3 -108.688496160935287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3532 % Double Excitation Contribution (+/-): 0.9251 % / 2.7217 % ||T1||/||T2|| : 5.1402 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.965226 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.066528 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.049044 | | 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.044677 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.084719 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.065280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.196319 Printed all double excitations greater than 0.038193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7263 % Double Excitation Contribution (+/-): 0.4036 % / 0.8700 % ||T1||/||T2|| : 8.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.966248 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | -0.024431 | | 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | -0.024298 | | 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | -0.023059 | | 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | -0.023005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198722 Printed all double excitations greater than 0.022571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0588 % Double Excitation Contribution (+/-): 0.9138 % / 2.0274 % ||T1||/||T2|| : 5.7445 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.951134 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.038672 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.040681 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.045639 | | 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.039226 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.051044 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.052433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034300 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6435918368 17.5130247465 2 0.6502166733 17.6932957166 3 0.9551387330 25.9906470373 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.663871719880746 @@ 4 2 -108.657246883424264 @@ 4 3 -108.352324823722867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4161 % Double Excitation Contribution : 9.5839 % ||T1||/||T2|| : 3.0715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.666240 | | 3 2 | 1 1 | 17 | | 0.666208 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.116589 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.063657 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.099197 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.099203 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.116593 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.063656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.190175 Printed all double excitations greater than 0.061916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3272 % Double Excitation Contribution : 8.6728 % ||T1||/||T2|| : 3.2450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.669748 | | 3 2 | 1 1 | 17 | | -0.669747 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.101236 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.101236 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.101236 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.101236 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191130 Printed all double excitations greater than 0.058899 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5706 % Double Excitation Contribution : 74.4294 % ||T1||/||T2|| : 0.5861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.126098 | | 2 3 | 2 1 | 33 | | -0.321728 | | 3 2 | 1 1 | 17 | | 0.126107 | | 3 2 | 2 1 | 18 | | -0.321755 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.451515 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.403189 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.403166 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.451459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.101135 Printed all double excitations greater than 0.172545 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6411906562 17.4476852981 2 0.6499477471 17.6859778633 3 0.9552619889 25.9940010008 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.666272900498640 @@ 4 2 -108.657515809593932 @@ 4 3 -108.352201567825958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.4477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6815 % Double Excitation Contribution (+/-): 0.3561 % / 1.9624 % ||T1||/||T2|| : 6.4909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.692275 | | 3 2 | 1 1 | 17 | | 0.692251 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.051047 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.042122 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.042122 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.051048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030453 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2724 % Double Excitation Contribution (+/-): 0.3703 % / 2.3572 % ||T1||/||T2|| : 5.9718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.691206 | | 3 2 | 1 1 | 17 | | 0.691208 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.061367 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.033302 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.043079 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.043077 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.061366 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.033308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197254 Printed all double excitations greater than 0.033031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.9660 % Double Excitation Contribution (+/-): 0.4234 % / 27.6106 % ||T1||/||T2|| : 1.6022 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 | 33 | | 0.422963 | | 3 2 | 2 1 | 18 | | 0.422917 | | 4 1 | 1 2 | 9 | | 0.556562 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.276539 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.238726 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.238771 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.276562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.169666 Printed all double excitations greater than 0.105894 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2700532056 7.3485215344 2 0.3798442892 10.3360888927 3 0.5289019751 14.3921548547 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.037410351127605 @@ 5 2 -108.927619267540862 @@ 5 3 -108.778561581584384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0372 % Double Excitation Contribution : 2.9628 % ||T1||/||T2|| : 5.7229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.690360 | | 7 3 | 1 1 | 73 | | 0.690360 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.042122 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.042122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2640 % Double Excitation Contribution : 3.7360 % ||T1||/||T2|| : 5.0761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | -0.460456 | | 5 1 | 2 2 | 30 | | -0.348281 | | 6 2 | 1 1 | 57 | | 0.550342 | | 7 3 | 1 1 | 73 | | 0.550342 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.049870 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.049870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196228 Printed all double excitations greater than 0.038658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4495 % Double Excitation Contribution : 6.5505 % ||T1||/||T2|| : 3.7770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.871068 | | 6 2 | 1 1 | 57 | | 0.240974 | | 7 3 | 1 1 | 73 | | 0.240974 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.082633 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.104828 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.104828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.193339 Printed all double excitations greater than 0.051188 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1583355783 4.3085302549 2 0.2024866411 5.5099417882 3 0.4229213811 11.5082761919 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.149127978429064 @@ 5 2 -109.104976915620185 @@ 5 3 -108.884542175610278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3423 % Double Excitation Contribution (+/-): 0.2266 % / 0.4310 % ||T1||/||T2|| : 12.2904 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.690580 | | 7 3 | 1 1 | 73 | | 0.690580 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003770 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003770 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003440 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004348 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007080 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.006317 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005873 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003440 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004348 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.007080 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.006317 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005873 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.014187 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.006831 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008352 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.012049 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.006780 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007598 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003304 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003267 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.010748 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012049 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.011290 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.006780 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008240 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007598 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.004258 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007693 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005772 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003522 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003491 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003600 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.014187 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.006831 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008352 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003304 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003267 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003494 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003494 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005266 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003500 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.003484 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.003484 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008810 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003790 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003620 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005636 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008810 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.005636 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003454 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.007832 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005354 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006038 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.007012 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005369 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004154 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008871 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006274 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003639 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008871 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006274 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006838 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003957 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.004027 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005266 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003500 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008810 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003484 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.005636 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008810 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003790 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.003620 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.005636 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003454 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.003484 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008871 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006274 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005354 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.006038 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.007012 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.005369 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006838 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003639 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003957 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.004027 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.004154 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008871 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006274 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.007832 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.010748 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.011290 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008240 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.004258 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007693 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005772 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003522 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003491 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.003244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3011 % Double Excitation Contribution (+/-): 0.1716 % / 0.5273 % ||T1||/||T2|| : 11.9199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.694231 | | 7 3 | 1 1 | 73 | | -0.694231 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003469 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003469 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003459 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004663 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007255 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.006575 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005995 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | 0.003459 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004663 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007255 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006575 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005995 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.014630 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007143 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008473 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.012040 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013244 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.009086 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004984 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009162 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006729 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004108 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003662 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004079 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004403 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.011519 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012040 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007988 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013244 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.007699 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.009086 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004984 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009162 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006729 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004108 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003662 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004079 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004403 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.014630 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.007143 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.008473 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005136 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003499 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008691 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003984 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003740 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005608 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003570 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008747 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005635 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.005986 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.007334 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005313 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003360 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003607 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004579 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008560 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006160 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003356 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005136 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.003499 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.008691 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.003984 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003740 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005608 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003570 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003356 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.005635 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.005986 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.007334 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005313 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003360 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003607 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004579 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.008560 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006160 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.008747 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.004816 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.004182 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.004090 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004701 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.004276 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.004816 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.004182 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.011519 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007988 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.007699 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.004090 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004701 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.004276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.003344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4051 % Double Excitation Contribution (+/-): 0.5321 % / 1.0628 % ||T1||/||T2|| : 7.8550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.851984 | | 5 1 | 2 2 | 30 | | 0.470445 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.042969 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.042969 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.034419 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.034419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025258 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2369245272 6.4470443376 2 0.4967108904 13.5161908805 3 0.6619139298 18.0115942572 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.070539029546396 @@ 6 2 -108.810752666293340 @@ 6 3 -108.645549626934127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9273 % Double Excitation Contribution : 6.0727 % ||T1||/||T2|| : 3.9328 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 | | 0.957102 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051903 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.071884 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126151 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.104714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193832 Printed all double excitations greater than 0.049286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1556 % Double Excitation Contribution : 2.8444 % ||T1||/||T2|| : 5.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.879128 | | 5 2 | 2 1 | 34 | | 0.405059 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.035152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1789 % Double Excitation Contribution : 5.8211 % ||T1||/||T2|| : 4.0223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | -0.384912 | | 5 2 | 2 1 | 34 | | 0.881891 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.099636 | | 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | 0.052901 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.088768 | | 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | 0.055280 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.051050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048254 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2017698431 5.4904367238 2 0.4532166760 12.3326531004 3 0.6523457879 17.7512318733 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.105693713572151 @@ 6 2 -108.854246880738359 @@ 6 3 -108.655117768776819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3395 % Double Excitation Contribution (+/-): 0.5179 % / 1.1426 % ||T1||/||T2|| : 7.6956 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 | | 0.977437 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.025856 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028770 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040249 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051359 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.040179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2393 % Double Excitation Contribution (+/-): 0.1852 % / 0.5755 % ||T1||/||T2|| : 11.4218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.849474 | | 5 2 | 2 1 | 34 | | 0.464204 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006278 | | 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004132 | | 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007196 | | 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | -0.004794 | | 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003581 | | 5 2 1 1 | 24 2 1 1 | 24 2 | (-) 139 | -0.003518 | | 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006295 | | 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.005097 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.009524 | | 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007196 | | 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | 0.003581 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004692 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012759 | | 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003853 | | 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | -0.009032 | | 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.006728 | | 1 2 5 1 | 26 1 1 1 | 114 1 | (-) 114 | -0.003518 | | 1 2 5 1 | 2 6 1 2 | 90 21 | (-) 2390 | -0.003917 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007391 | | 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | 0.003825 | | 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | 0.004115 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.015808 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.004387 | | 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | -0.003822 | | 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.003878 | | 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | -0.007197 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005516 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007403 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.011570 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.011628 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | 0.008281 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | 0.010530 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.005013 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.004717 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.008900 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (+) 4552 | -0.003968 | | 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | 0.005876 | | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.004524 | | 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.005991 | | 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.011575 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.008820 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.003879 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.004333 | | 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | -0.004166 | | 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | 0.008652 | | 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.004910 | | 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.003734 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.004429 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.005323 | | 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003963 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.009702 | | 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | 0.004430 | | 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003717 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003703 | | 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004451 | | 6 1 1 1 | 2 18 1 2 | 2 45 | (-) 12969 | -0.004481 | | 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | -0.005115 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.005824 | | 6 1 1 1 | 5 18 2 2 | 21 45 | (-) 12988 | -0.003835 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004202 | | 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | 0.005397 | | 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | -0.003648 | | 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | 0.009054 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (+) 13152 | 0.004250 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005654 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.004520 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003923 | | 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004344 | | 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.003774 | | 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.003857 | | 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | -0.004004 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010046 | | 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | 0.005895 | | 5 1 2 1 | 11 17 1 2 | 43 44 | (-) 12927 | 0.004716 | | 5 1 2 1 | 12 17 1 2 | 44 44 | (-) 12928 | 0.005694 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.004863 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.005417 | | 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | -0.003766 | | 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | -0.004029 | | 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | 0.004426 | | 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | -0.005254 | | 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | -0.007234 | | 5 1 2 1 | 18 19 1 2 | 50 46 | (+) 13100 | -0.003826 | | 5 1 2 1 | 19 19 1 2 | 51 46 | (-) 13101 | 0.003623 | | 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.004416 | | 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.005933 | | 8 1 3 1 | 2 20 1 2 | 62 47 | (-) 13195 | -0.003538 | | 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003878 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.009372 | | 2 1 5 1 | 3 17 1 2 | 71 44 | (-) 12955 | 0.004036 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | 0.004950 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | -0.005074 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | 0.006238 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | -0.007151 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | 0.008051 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | 0.005233 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | 0.004748 | | 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.007250 | | 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007236 | | 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | -0.004194 | | 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | -0.004529 | | 2 1 5 1 | 15 22 1 2 | 83 49 | (+) 13382 | -0.003553 | | 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.004390 | | 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004344 | | 6 5 1 5 | 11 11 1 1 | 11 95 | (-) 17128 | 0.003531 | | 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004451 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (+) 20788 | -0.005773 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.003806 | | 8 3 2 2 | 8 14 1 1 | 40 30 | (+) 21058 | -0.003583 | | 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.005029 | | 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | 0.007103 | | 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | -0.004009 | | 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | -0.007017 | | 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | 0.005150 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010750 | | 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.003947 | | 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | -0.004223 | | 7 3 2 1 | 2 11 1 2 | 18 26 | (-) 24511 | -0.003597 | | 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.003887 | | 6 3 3 1 | 7 9 1 2 | 39 24 | (-) 24420 | -0.003514 | | 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.007408 | | 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.005020 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.004475 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003842 | | 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.003489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0235 % Double Excitation Contribution (+/-): 0.5971 % / 1.3794 % ||T1||/||T2|| : 7.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | -0.465620 | | 5 2 | 2 1 | 34 | | 0.839444 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.038936 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.039094 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.044455 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | 0.028542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028118 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2369245272 6.4470443376 2 0.4967108904 13.5161908805 3 0.6619139298 18.0115942572 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.070539029546410 @@ 7 2 -108.810752666293340 @@ 7 3 -108.645549626934127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9273 % Double Excitation Contribution : 6.0727 % ||T1||/||T2|| : 3.9328 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 | | 0.957102 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051903 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.071884 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.104714 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.193832 Printed all double excitations greater than 0.049286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1556 % Double Excitation Contribution : 2.8444 % ||T1||/||T2|| : 5.8444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.879128 | | 5 3 | 2 1 | 42 | | 0.405059 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.035152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197135 Printed all double excitations greater than 0.033730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1789 % Double Excitation Contribution : 5.8211 % ||T1||/||T2|| : 4.0223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | -0.384912 | | 5 3 | 2 1 | 42 | | 0.881891 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.099636 | | 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | 0.052901 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.088768 | | 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | 0.055280 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.051050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.194092 Printed all double excitations greater than 0.048254 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2017698431 5.4904367238 2 0.4532166760 12.3326531004 3 0.6523457879 17.7512318733 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.105693713572165 @@ 7 2 -108.854246880738359 @@ 7 3 -108.655117768776819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3395 % Double Excitation Contribution (+/-): 0.5179 % / 1.1426 % ||T1||/||T2|| : 7.6956 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 | | 0.977437 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (+) 2415 | 0.025856 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.028770 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.040179 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051359 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2393 % Double Excitation Contribution (+/-): 0.1852 % / 0.5755 % ||T1||/||T2|| : 11.4218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.849474 | | 5 3 | 2 1 | 42 | | 0.464204 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006278 | | 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004132 | | 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007196 | | 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | 0.003581 | | 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007196 | | 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | -0.004794 | | 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | 0.003581 | | 5 3 1 1 | 7 2 1 1 | 7 2 | (-) 122 | 0.003518 | | 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | -0.006295 | | 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.005097 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.009524 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004692 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.012759 | | 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003853 | | 1 3 5 1 | 24 1 1 1 | 112 1 | (-) 112 | -0.003518 | | 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | -0.009032 | | 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.006728 | | 1 3 5 1 | 10 6 1 2 | 98 21 | (-) 2398 | -0.003917 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.007391 | | 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | 0.003825 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.004475 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.008900 | | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.004524 | | 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.005991 | | 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.011575 | | 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | 0.008652 | | 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.004910 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.015808 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.004387 | | 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | -0.003822 | | 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.003734 | | 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.004333 | | 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | -0.004166 | | 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | 0.004115 | | 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | -0.007197 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.005323 | | 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007403 | | 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.011628 | | 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | 0.010530 | | 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.004717 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (+) 5848 | -0.003968 | | 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | 0.005876 | | 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003963 | | 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.003878 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.008820 | | 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.003806 | | 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004451 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.009702 | | 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | 0.004430 | | 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003717 | | 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004344 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010046 | | 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | 0.005895 | | 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | -0.004004 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003703 | | 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004451 | | 7 2 1 2 | 10 1 2 1 | 26 55 | (-) 18305 | 0.004716 | | 7 2 1 2 | 11 1 2 1 | 27 55 | (-) 18306 | 0.005694 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.004863 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.005417 | | 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | -0.005115 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.005824 | | 7 2 1 2 | 4 2 1 1 | 4 56 | (-) 18366 | -0.003835 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004202 | | 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | -0.004029 | | 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | 0.004426 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | 0.004009 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | -0.005254 | | 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | 0.005397 | | 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | -0.003648 | | 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | -0.007234 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (+) 18530 | 0.004250 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005654 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.004520 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003923 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.005029 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.005933 | | 7 2 1 2 | 14 4 2 1 | 30 58 | (-) 18558 | -0.003538 | | 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004344 | | 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.003774 | | 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.003857 | | 7 2 1 2 | 16 8 2 1 | 32 62 | (+) 18892 | 0.003583 | | 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003878 | | 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | -0.003766 | | 8 2 2 2 | 1 3 1 1 | 33 57 | (+) 18478 | -0.003826 | | 8 2 2 2 | 2 3 1 1 | 34 57 | (-) 18479 | 0.003623 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (+) 18332 | 0.005773 | | 5 2 3 2 | 13 1 1 1 | 53 55 | (-) 18332 | -0.004481 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.009372 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | 0.004950 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | -0.005074 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | 0.006238 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | -0.007151 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | 0.008051 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | 0.005233 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | 0.004748 | | 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.007250 | | 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.004416 | | 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007236 | | 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | -0.004194 | | 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | -0.004529 | | 5 2 3 2 | 26 6 1 1 | 66 60 | (+) 18760 | -0.003553 | | 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.004390 | | 3 2 5 2 | 1 1 1 1 | 69 55 | (-) 18348 | 0.004036 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | -0.007103 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | 0.009054 | | 7 5 1 5 | 11 11 1 1 | 11 95 | (-) 21610 | 0.003531 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003842 | | 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.005013 | | 7 1 2 2 | 2 18 1 1 | 18 48 | (-) 25743 | -0.003514 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010750 | | 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.003947 | | 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | -0.004223 | | 7 1 2 2 | 2 19 1 1 | 18 49 | (-) 25799 | 0.003597 | | 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.003879 | | 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.003887 | | 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | -0.007017 | | 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | 0.005150 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.004429 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003963 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.005020 | | 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005516 | | 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.011570 | | 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | -0.008281 | | 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.007408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.003489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0235 % Double Excitation Contribution (+/-): 0.5971 % / 1.3794 % ||T1||/||T2|| : 7.0423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | -0.465620 | | 5 3 | 2 1 | 42 | | 0.839444 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.038936 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.044455 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.039094 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | -0.028542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028118 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2425419709 6.5999027564 2 0.2700532787 7.3485235228 3 0.7570851794 20.6013356956 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.064921585844843 @@ 8 2 -109.037410278055447 @@ 8 3 -108.550378377343577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5210 % Double Excitation Contribution : 2.4790 % ||T1||/||T2|| : 6.2721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.690526 | | 7 2 | 1 1 | 17 | | 0.690530 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | 0.006984 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | -0.006984 | | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | -0.006812 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.009628 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | 0.006810 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.009628 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | 0.006302 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | -0.006302 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.014548 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.013466 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.011944 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.014546 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.013466 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.011944 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.008498 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.028908 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.020585 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.018008 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.008256 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.008258 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010272 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.008389 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.025182 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.024353 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.017950 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008170 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008258 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.008705 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006430 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.010872 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.008393 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.028907 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.020584 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.018008 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.008256 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.008258 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.008707 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006430 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010272 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.008388 | | 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006397 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.010871 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.008394 | | 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006397 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.008495 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.025183 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.024354 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.017950 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008170 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008258 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010655 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.007165 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.018609 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.006904 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011599 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.018609 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011599 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007502 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.006905 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.006654 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.006654 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.006863 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.006863 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.018555 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.018555 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012750 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.012750 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010655 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.007165 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.006905 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.006904 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.018609 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011599 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.018608 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011598 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007504 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.018554 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.006653 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.006863 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.006653 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.006863 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.018555 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.012749 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012750 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.008497 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.008258 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006904 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.010994 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006909 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.008258 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.006447 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.008706 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006737 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007081 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.006423 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.006430 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.009707 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.010394 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.008496 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.008258 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.009707 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006909 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.010396 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006904 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.008258 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.006447 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.008706 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006738 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007082 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.006430 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.010995 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.006424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.006298 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0373 % Double Excitation Contribution : 2.9627 % ||T1||/||T2|| : 5.7230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.690360 | | 7 2 | 1 1 | 17 | | 0.690359 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.042122 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.042122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197015 Printed all double excitations greater than 0.034425 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1170 % Double Excitation Contribution : 5.8830 % ||T1||/||T2|| : 3.9998 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.677115 | | 7 2 | 2 1 | 18 | | 0.677076 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.064487 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.074941 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.064494 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.074935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.194028 Printed all double excitations greater than 0.048510 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2024858459 5.5099201511 2 0.2401411200 6.5345722799 3 0.7533214222 20.4989186540 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.104977710768466 @@ 8 2 -109.067322436753187 @@ 8 3 -108.554142134481367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3011 % Double Excitation Contribution (+/-): 0.1716 % / 0.5273 % ||T1||/||T2|| : 11.9198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.694226 | | 7 2 | 1 1 | 17 | | 0.694237 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003469 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003469 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003460 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004663 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003460 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004663 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.007255 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.006575 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005996 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.007256 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.006575 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005996 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.012150 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.009455 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008153 | | 5 3 1 2 | 26 11 2 1 | 54 27 | (-) 3044 | -0.003447 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005307 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004252 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.014516 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.010932 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.009407 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.004326 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004076 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | -0.003383 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.012148 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009455 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008153 | | 5 2 1 3 | 13 4 1 1 | 13 35 | (-) 3923 | -0.003447 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005307 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004252 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004076 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | -0.003383 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.011519 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.014518 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.007989 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.010932 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007699 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.009407 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.004326 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005136 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003499 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008692 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.005609 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003984 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.003740 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003569 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.008748 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005635 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.005986 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.007334 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.005313 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003360 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003356 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003607 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.004579 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004701 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008561 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006160 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.005136 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003499 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003984 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.003740 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008692 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.005609 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003570 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008561 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005635 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.005986 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.007334 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.005313 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003360 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003607 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.004579 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003356 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004700 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006160 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.008748 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004816 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004182 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005239 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003346 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004090 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004276 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.003377 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003700 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004816 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004182 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007699 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004090 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.003379 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003346 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003700 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004276 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.011518 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.007988 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.003344 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0858 % Double Excitation Contribution (+/-): 0.2071 % / 0.7071 % ||T1||/||T2|| : 10.4109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.695911 | | 7 2 | 1 1 | 17 | | -0.695905 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.020940 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.020940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199084 Printed all double excitations greater than 0.019123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3399 % Double Excitation Contribution (+/-): 0.3767 % / 1.2834 % ||T1||/||T2|| : 7.6966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.688578 | | 7 2 | 2 1 | 18 | | 0.688559 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.028120 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.033280 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.028123 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.033276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198333 Printed all double excitations greater than 0.025769 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.3074635567153052 Iter. 1: Coupled cluster CCSD energy : -109.1224169462630726 Iter. 2: Coupled cluster CCSD energy : -109.1896246664094576 Iter. 3: Coupled cluster CCSD energy : -109.1947447074603161 Iter. 4: Coupled cluster CCSD energy : -109.1997910008566635 Iter. 5: Coupled cluster CCSD energy : -109.2012730485746204 Iter. 6: Coupled cluster CCSD energy : -109.2016075940216666 Iter. 7: Coupled cluster CCSD energy : -109.2017139018957437 Iter. 8: Coupled cluster CCSD energy : -109.2017464520921521 Iter. 9: Coupled cluster CCSD energy : -109.2017462579825917 Iter. 10: Coupled cluster CCSD energy : -109.2017468908911724 Iter. 11: Coupled cluster CCSD energy : -109.2017465585444143 Iter. 12: Coupled cluster CCSD energy : -109.2017468595948628 Iter. 13: Coupled cluster CCSD energy : -109.2017466768144942 Iter. 14: Coupled cluster CCSD energy : -109.2017467544758489 Iter. 15: Coupled cluster CCSD energy : -109.2017467650946543 Iter. 16: Coupled cluster CCSD energy : -109.2017467900548269 Iter. 17: Coupled cluster CCSD energy : -109.2017467933821138 CCSD energy converged to within 0.10D-07 is -109.201746793382 Final 2-norm of the CC vector function: 1.41891277D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7251904748 Total RSTAR energy: -109.3074635567 Total CCSD energy: -109.2017467934 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3528746668 9.6022081354 2 0.4869962364 13.2518416981 3 0.4927880401 13.4094446921 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.848872126612406 @@ 1 2 -108.714750556961050 @@ 1 3 -108.708958753322847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4621 % Double Excitation Contribution : 98.5379 % ||T1||/||T2|| : 0.1218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.071618 | | 2 2 | 2 1 | 56 | | -0.026911 | | 3 3 | 1 1 | 70 | | -0.071618 | | 3 3 | 2 1 | 71 | | -0.026911 | | 5 5 | 1 1 | 85 | | -0.030754 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.383873 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.383873 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.752056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.024184 Printed all double excitations greater than 0.198533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.1116 % Double Excitation Contribution : 80.8884 % ||T1||/||T2|| : 0.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.291112 | | 3 3 | 1 1 | 70 | | -0.291112 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.537720 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.537720 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.203215 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.203215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9112 Printed all single excitations greater than 0.087434 Printed all double excitations greater than 0.179876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2103 % Double Excitation Contribution : 98.7897 % ||T1||/||T2|| : 0.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.071968 | | 3 3 | 1 1 | 70 | | -0.071968 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.201396 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.201396 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.638808 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.638808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.022003 Printed all double excitations greater than 0.198786 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3514987944 9.5647687430 2 0.5294712011 14.4076442810 3 0.5306178206 14.4388453841 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.850247999009113 @@ 1 2 -108.672275592289694 @@ 1 3 -108.671128972815609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3998 % Double Excitation Contribution (+/-): 0.0780 % / 99.5222 % ||T1||/||T2|| : 0.0634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.039634 | | 3 3 | 1 1 | 70 | | -0.039634 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.012646 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3256 % Double Excitation Contribution (+/-): 0.3341 % / 1.3403 % ||T1||/||T2|| : 7.6630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.963036 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | -0.027355 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.040776 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.040776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.198318 Printed all double excitations greater than 0.025880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.6141 % Double Excitation Contribution (+/-): 5.9460 % / 57.4399 % ||T1||/||T2|| : 0.7600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.410848 | | 3 3 | 1 1 | 70 | | 0.410848 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.719934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9251 Printed all single excitations greater than 0.121019 Printed all double excitations greater than 0.159231 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4082511273 11.1090782794 2 0.5233472603 14.2410033749 3 0.5372410180 14.6190717548 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.793495666070925 @@ 2 2 -108.678399533094705 @@ 2 3 -108.664505775359913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1843 % Double Excitation Contribution : 53.8157 % ||T1||/||T2|| : 0.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.660102 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.179618 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.548791 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.375398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.135918 Printed all double excitations greater than 0.146718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4840 % Double Excitation Contribution : 60.5160 % ||T1||/||T2|| : 0.8077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.175563 | | 6 5 | 1 1 | 66 | | 0.592762 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.163274 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.442957 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.524682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.125673 Printed all double excitations greater than 0.155584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7558 % Double Excitation Contribution : 11.2442 % ||T1||/||T2|| : 2.8095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.906225 | | 6 5 | 1 1 | 66 | | -0.221700 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.169637 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.162190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.188421 Printed all double excitations greater than 0.067065 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3742926127 10.1850200901 2 0.4168907698 11.3441749093 3 0.4788222633 13.0294165743 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.827454180720466 @@ 2 2 -108.784856023630425 @@ 2 3 -108.722924530103995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6038 % Double Excitation Contribution (+/-): 0.1312 % / 5.2650 % ||T1||/||T2|| : 4.1871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.954991 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.135950 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.049568 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.119817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1574 % Double Excitation Contribution (+/-): 10.9380 % / 83.9045 % ||T1||/||T2|| : 0.2332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.068569 | | 2 1 | 1 2 | 16 | | -0.175096 | | 2 1 | 2 2 | 17 | | -0.049816 | | 2 1 | 3 2 | 18 | | 0.049096 | | 6 5 | 1 1 | 66 | | 0.088577 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.316954 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.608267 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.632817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.045420 Printed all double excitations greater than 0.194774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1621 % Double Excitation Contribution (+/-): 35.6065 % / 43.2314 % ||T1||/||T2|| : 0.5181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.107991 | | 6 5 | 1 1 | 66 | | 0.434595 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.578775 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.493324 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.383360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.092005 Printed all double excitations greater than 0.177581 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4082511273 11.1090782794 2 0.5233472603 14.2410033749 3 0.5372410180 14.6190717548 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.793495666070910 @@ 3 2 -108.678399533094705 @@ 3 3 -108.664505775359913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.1843 % Double Excitation Contribution : 53.8157 % ||T1||/||T2|| : 0.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.660102 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.548791 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.179618 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.375398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.135918 Printed all double excitations greater than 0.146718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.4840 % Double Excitation Contribution : 60.5160 % ||T1||/||T2|| : 0.8077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.175563 | | 7 5 | 1 1 | 66 | | 0.592762 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.163274 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.524682 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.442957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.125673 Printed all double excitations greater than 0.155584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7558 % Double Excitation Contribution : 11.2442 % ||T1||/||T2|| : 2.8095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.906225 | | 7 5 | 1 1 | 66 | | -0.221700 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.169637 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.162190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.188421 Printed all double excitations greater than 0.067065 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3742926127 10.1850200901 2 0.4168907698 11.3441749093 3 0.4788222633 13.0294165743 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.827454180720466 @@ 3 2 -108.784856023630411 @@ 3 3 -108.722924530103995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6038 % Double Excitation Contribution (+/-): 0.1312 % / 5.2650 % ||T1||/||T2|| : 4.1871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.954991 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.049568 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.135950 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.119817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.194529 Printed all double excitations greater than 0.046459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1574 % Double Excitation Contribution (+/-): 10.9380 % / 83.9045 % ||T1||/||T2|| : 0.2332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.068569 | | 3 1 | 1 2 | 16 | | -0.175096 | | 3 1 | 2 2 | 17 | | -0.049816 | | 3 1 | 3 2 | 18 | | 0.049096 | | 7 5 | 1 1 | 66 | | 0.088577 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.608267 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.316954 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.632817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.045420 Printed all double excitations greater than 0.194774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.1621 % Double Excitation Contribution (+/-): 35.6065 % / 43.2314 % ||T1||/||T2|| : 0.5181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.107991 | | 7 5 | 1 1 | 66 | | 0.434595 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.493324 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.578775 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.383360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.092005 Printed all double excitations greater than 0.177581 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4132786698 11.2458846706 2 0.4869962143 13.2518410969 3 0.4927878362 13.4094391452 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.788468123549833 @@ 4 2 -108.714750579053501 @@ 4 3 -108.708958957169045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0310 % Double Excitation Contribution : 99.9690 % ||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 | 36 | | -0.011885 | | 2 3 | 11 1 | 42 | | -0.003601 | | 3 2 | 5 1 | 21 | | 0.011884 | | 3 2 | 11 1 | 27 | | 0.003601 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.488107 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.488104 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.488107 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.488104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.003522 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.3521 % Double Excitation Contribution : 88.6479 % ||T1||/||T2|| : 0.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.224362 | | 3 2 | 1 1 | 17 | | -0.224362 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.571045 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.257803 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.257803 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.571045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9412 Printed all single excitations greater than 0.067386 Printed all double excitations greater than 0.188306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6337 % Double Excitation Contribution : 99.3663 % ||T1||/||T2|| : 0.0799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.052077 | | 3 2 | 1 1 | 17 | | 0.052077 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.316628 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.608121 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.608121 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.316628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.015922 Printed all double excitations greater than 0.199365 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3514987886 9.5647685860 2 0.4105376496 11.1712977170 3 0.5088409864 13.8462675815 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.850248004778791 @@ 4 2 -108.791209143742847 @@ 4 3 -108.692905807025554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3998 % Double Excitation Contribution (+/-): 0.0780 % / 99.5222 % ||T1||/||T2|| : 0.0634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.039634 | | 3 2 | 1 1 | 17 | | -0.039634 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488672 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.479189 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.479189 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.012646 Printed all double excitations greater than 0.199600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7831 % Double Excitation Contribution (+/-): 0.1853 % / 98.0316 % ||T1||/||T2|| : 0.1347 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.088532 | | 3 2 | 1 1 | 17 | | -0.088532 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.497051 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.465719 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.465719 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.497051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.026707 Printed all double excitations greater than 0.198209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.8463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.6071 % Double Excitation Contribution (+/-): 4.9663 % / 66.4266 % ||T1||/||T2|| : 0.6330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.357580 | | 3 2 | 1 1 | 17 | | 0.357580 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.250582 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.347102 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.384411 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.384411 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.347102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9247 Printed all single excitations greater than 0.106971 Printed all double excitations greater than 0.168989 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2100574502 5.7159539838 2 0.3535872862 9.6215994971 3 0.5519704317 15.0198794885 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.991689343172197 @@ 5 2 -108.848159507161654 @@ 5 3 -108.649776361721649 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4128 % Double Excitation Contribution : 4.5872 % ||T1||/||T2|| : 4.5607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.683283 | | 7 3 | 1 1 | 73 | | 0.683283 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | 0.058469 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.048296 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | -0.058469 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.048296 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.056099 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6216 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7037 % Double Excitation Contribution : 4.2963 % ||T1||/||T2|| : 4.7197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | -0.478278 | | 5 1 | 2 2 | 30 | | -0.390424 | | 6 2 | 1 1 | 57 | | 0.523281 | | 7 3 | 1 1 | 73 | | 0.523281 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.048592 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.048592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1198 % Double Excitation Contribution : 5.8802 % ||T1||/||T2|| : 4.0008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.832833 | | 6 2 | 1 1 | 57 | | 0.264762 | | 7 3 | 1 1 | 73 | | 0.264762 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.054499 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.068343 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.072382 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.072382 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.051472 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.051472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9259 Printed all single excitations greater than 0.194031 Printed all double excitations greater than 0.048498 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0796913639 2.1685123218 2 0.1393281414 3.7913115860 3 0.3950516928 10.7499033952 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.122055429465007 @@ 5 2 -109.062418652015324 @@ 5 3 -108.806695100594709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.1685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4019 % Double Excitation Contribution (+/-): 0.1730 % / 0.4251 % ||T1||/||T2|| : 12.8918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.690243 | | 7 3 | 1 1 | 73 | | 0.690243 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003887 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003403 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003887 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003403 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003957 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006076 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005837 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005158 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.003957 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006076 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005837 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005158 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007363 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003533 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.005007 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003343 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003795 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003770 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003243 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003243 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.007867 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.005007 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.009292 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006154 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003332 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006739 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004889 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003368 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003178 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003184 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.007363 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003533 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003343 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003795 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003770 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003151 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003151 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006290 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003947 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004731 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003571 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003178 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004731 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | 0.003178 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003187 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010267 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004643 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004129 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006238 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010267 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006238 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003246 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004050 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003545 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003693 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003395 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011957 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003548 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004498 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004340 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006012 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004293 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005281 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010486 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006887 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003278 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010486 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006887 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006657 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003813 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003636 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003601 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003541 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006290 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003947 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010267 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | 0.003178 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003693 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003395 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004731 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003571 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | 0.003178 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003187 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006238 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010267 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004643 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004129 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006238 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004050 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003246 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003545 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004731 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010486 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006887 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004498 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004340 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006012 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004293 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006657 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003278 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003813 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003636 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005281 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010486 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006887 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011957 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003548 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003601 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003541 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.007867 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.009292 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006154 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003332 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006739 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004889 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003368 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003178 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199401 Printed all double excitations greater than 0.003093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2997 % Double Excitation Contribution (+/-): 0.0941 % / 0.6062 % ||T1||/||T2|| : 11.9081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.693789 | | 7 3 | 1 1 | 73 | | -0.693789 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003810 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003373 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003810 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | 0.003373 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004005 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006430 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005802 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005322 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.004005 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006430 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005802 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005322 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.006536 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.015809 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.014556 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.010458 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.005305 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009839 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006594 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003711 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004591 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003533 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003556 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004031 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004060 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.015809 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.014556 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.010458 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.005305 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009839 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006594 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004591 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003533 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004031 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004060 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.006536 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003711 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003556 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006056 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004024 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004251 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003558 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010491 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004713 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004199 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006286 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003418 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003472 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003664 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003383 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003997 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012398 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003579 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004463 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.003483 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005845 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003766 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003849 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004130 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005516 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003387 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010411 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006833 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003506 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003455 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003523 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006056 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004024 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003418 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.003997 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004251 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003558 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.010491 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004713 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004199 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006286 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003664 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003472 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003383 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003506 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004463 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003483 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005845 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003766 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004130 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003387 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003849 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.005516 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.010411 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.006833 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.012398 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003579 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003455 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003523 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005024 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005329 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003385 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006760 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005680 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.004700 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.005835 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004030 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005024 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005329 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003385 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006760 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005680 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.004700 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.005835 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.003347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7151 % Double Excitation Contribution (+/-): 0.2177 % / 1.0672 % ||T1||/||T2|| : 8.7650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.813413 | | 5 1 | 2 2 | 30 | | 0.528738 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031310 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.198711 Printed all double excitations greater than 0.022671 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111147758 5.7447252760 2 0.4414332188 12.0120089206 3 0.6271622532 17.0659530339 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.990632017609116 @@ 6 2 -108.760313574554459 @@ 6 3 -108.574584540180311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4596 % Double Excitation Contribution : 5.5404 % ||T1||/||T2|| : 4.1291 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 | | 0.959976 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.057561 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.124299 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073663 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.048524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194381 Printed all double excitations greater than 0.047076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8164 % Double Excitation Contribution : 4.1836 % ||T1||/||T2|| : 4.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.845811 | | 5 2 | 2 1 | 34 | | 0.449214 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.064081 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.041185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3421 % Double Excitation Contribution : 8.6579 % ||T1||/||T2|| : 3.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | -0.425914 | | 5 2 | 2 1 | 34 | | 0.843452 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.065987 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | 0.154384 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | 0.069530 | | 6 3 3 1 | 15 9 1 2 | 47 24 | 24428 | 0.072609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058849 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1681649876 4.5760020883 2 0.3953780098 10.7587829335 3 0.6210353238 16.8992308052 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.033581805781822 @@ 6 2 -108.806368783556906 @@ 6 3 -108.580711469535203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7460 % Double Excitation Contribution (+/-): 0.1980 % / 1.0560 % ||T1||/||T2|| : 8.8739 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 | | 0.978571 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024270 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.029637 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.043861 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.022745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0454 % Double Excitation Contribution (+/-): 0.1355 % / 0.8192 % ||T1||/||T2|| : 10.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.825882 | | 5 2 | 2 1 | 34 | | 0.501358 | | 5 2 | 3 1 | 35 | | 0.200278 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.025380 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.020379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8590 % Double Excitation Contribution (+/-): 0.2601 % / 1.8809 % ||T1||/||T2|| : 6.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | -0.511191 | | 5 2 | 2 1 | 34 | | 0.822136 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.043394 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.042669 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.045315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029264 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2111147758 5.7447252760 2 0.4414332188 12.0120089206 3 0.6271622532 17.0659530339 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.990632017609116 @@ 7 2 -108.760313574554459 @@ 7 3 -108.574584540180325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4596 % Double Excitation Contribution : 5.5404 % ||T1||/||T2|| : 4.1291 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 | | 0.959976 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.057561 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073663 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.124299 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.194381 Printed all double excitations greater than 0.047076 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8164 % Double Excitation Contribution : 4.1836 % ||T1||/||T2|| : 4.7857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.845811 | | 5 3 | 2 1 | 42 | | 0.449214 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.064081 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.041185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9607 Printed all single excitations greater than 0.195772 Printed all double excitations greater than 0.040908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3421 % Double Excitation Contribution : 8.6579 % ||T1||/||T2|| : 3.2481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | -0.425914 | | 5 3 | 2 1 | 42 | | 0.843452 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | 0.154384 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.065987 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | 0.069530 | | 6 1 3 2 | 15 17 1 1 | 47 47 | 25716 | 0.072609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.191146 Printed all double excitations greater than 0.058849 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1681649876 4.5760020883 2 0.3953780098 10.7587829335 3 0.6210353238 16.8992308052 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.033581805781807 @@ 7 2 -108.806368783556920 @@ 7 3 -108.580711469535217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7460 % Double Excitation Contribution (+/-): 0.1980 % / 1.0560 % ||T1||/||T2|| : 8.8739 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 | | 0.978571 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.024270 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.043861 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.029637 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.022745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198742 Printed all double excitations greater than 0.022396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0454 % Double Excitation Contribution (+/-): 0.1355 % / 0.8192 % ||T1||/||T2|| : 10.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.825882 | | 5 3 | 2 1 | 42 | | 0.501358 | | 5 3 | 3 1 | 43 | | 0.200278 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.025380 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.020379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8590 % Double Excitation Contribution (+/-): 0.2601 % / 1.8809 % ||T1||/||T2|| : 6.7607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | -0.511191 | | 5 3 | 2 1 | 42 | | 0.822136 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.043394 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.042669 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.045315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029264 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1882263203 5.1218987192 2 0.2100577191 5.7159612999 3 0.7158342048 19.4788395771 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.013520473114255 @@ 8 2 -108.991689074311182 @@ 8 3 -108.485912588593095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8179 % Double Excitation Contribution : 3.1821 % ||T1||/||T2|| : 5.5160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.687289 | | 7 2 | 1 1 | 17 | | 0.687289 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007621 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007621 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.011597 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010965 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.009895 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.011597 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010965 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.009895 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.010846 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.032378 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.018290 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.016992 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | -0.007643 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010852 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010347 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007724 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.025232 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.023552 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.017279 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.007767 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010852 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.011842 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008118 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.012477 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007934 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.032378 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.018290 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.016992 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | 0.007643 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010852 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.011842 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008118 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010347 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007724 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.012477 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007934 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.010846 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.025232 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.023552 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.017279 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.007767 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010852 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.011987 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008038 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.020708 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.008954 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012390 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.020708 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012390 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.008954 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007892 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007892 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008553 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008553 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.021316 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.021316 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.013880 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.013880 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007480 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.011987 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008038 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.008954 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.008954 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.020708 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012390 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.020708 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012390 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.021316 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007892 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008553 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007892 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008553 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.021316 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.013880 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.013880 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007480 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.010846 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.012290 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010852 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.021889 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.015929 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | 0.012003 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008430 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015229 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008639 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010852 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.011842 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007515 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008118 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | -0.014743 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.021191 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013099 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.010846 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | -0.012003 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010852 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.014743 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.021191 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.012290 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008639 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013099 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008430 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010852 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.011842 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007515 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008118 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.021889 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.015929 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196792 Printed all double excitations greater than 0.007135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4128 % Double Excitation Contribution : 4.5872 % ||T1||/||T2|| : 4.5607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.683282 | | 7 2 | 1 1 | 17 | | 0.683282 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.056100 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.056100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195359 Printed all double excitations greater than 0.042835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8059 % Double Excitation Contribution : 12.1941 % ||T1||/||T2|| : 2.6834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.651807 | | 7 2 | 2 1 | 18 | | 0.651784 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.092874 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.096930 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.092876 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.096928 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.119630 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.086653 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.086655 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.119632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.187410 Printed all double excitations greater than 0.069840 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1393275322 3.7912950085 2 0.1766710157 4.8074628881 3 0.7156846424 19.4747697775 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.062419261228271 @@ 8 2 -109.025075777640723 @@ 8 3 -108.486062150984267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2997 % Double Excitation Contribution (+/-): 0.0940 % / 0.6062 % ||T1||/||T2|| : 11.9079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.693787 | | 7 2 | 1 1 | 17 | | 0.693787 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003810 | | 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003373 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003810 | | 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003373 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004005 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004005 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006430 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005802 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005323 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006430 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005802 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005323 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008365 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007214 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005440 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005553 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003852 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013984 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008975 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008001 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003678 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008365 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007214 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005440 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005553 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003852 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013984 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008975 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008001 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003678 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006057 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004024 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010492 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003997 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003558 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006286 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003418 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004713 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004198 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003472 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003664 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | -0.003383 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004251 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012396 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003579 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004463 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003849 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | 0.003483 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005845 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003766 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004130 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003506 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005514 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004700 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003387 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010411 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006833 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003454 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003523 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006057 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004024 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003558 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004251 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003418 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004713 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004198 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010492 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006286 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003664 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003472 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | -0.003383 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003997 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010411 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004463 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | 0.003483 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005845 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003766 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003849 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004130 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003387 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005514 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003506 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004700 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006833 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012396 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003579 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003454 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003523 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005024 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005330 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003385 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.008584 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.006203 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.004792 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006885 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004007 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005680 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005836 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003710 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003556 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004030 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006720 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003957 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005024 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005330 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003385 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.004792 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005680 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006720 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004007 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003957 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005836 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003710 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004030 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.008584 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006203 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006885 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.199298 Printed all double excitations greater than 0.003347 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8826 % Double Excitation Contribution (+/-): 0.1120 % / 1.0054 % ||T1||/||T2|| : 9.4072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.694334 | | 7 2 | 1 1 | 17 | | -0.694334 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.027983 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.027983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198879 Printed all double excitations greater than 0.021141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8365 % Double Excitation Contribution (+/-): 0.3190 % / 2.8445 % ||T1||/||T2|| : 5.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.681271 | | 7 2 | 2 1 | 18 | | 0.681268 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.054076 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.054076 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.038268 | | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.035829 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.035830 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.038268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196811 Printed all double excitations greater than 0.035572 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.2017467933821138 Iter. 1: Coupled cluster CC3 energy : -109.2595489803657500 Iter. 2: Coupled cluster CC3 energy : -109.2447275500742876 Iter. 3: Coupled cluster CC3 energy : -109.2465878750575996 Iter. 4: Coupled cluster CC3 energy : -109.2470992499605984 Iter. 5: Coupled cluster CC3 energy : -109.2473929017743615 Iter. 6: Coupled cluster CC3 energy : -109.2475463912601725 Iter. 7: Coupled cluster CC3 energy : -109.2476001356007629 Iter. 8: Coupled cluster CC3 energy : -109.2476114294365459 Iter. 9: Coupled cluster CC3 energy : -109.2476138002645172 Iter. 10: Coupled cluster CC3 energy : -109.2476130980800804 Iter. 11: Coupled cluster CC3 energy : -109.2476138509210415 Iter. 12: Coupled cluster CC3 energy : -109.2476139222866038 Iter. 13: Coupled cluster CC3 energy : -109.2476140338597617 Iter. 14: Coupled cluster CC3 energy : -109.2476140688880548 Iter. 15: Coupled cluster CC3 energy : -109.2476140901764126 Iter. 16: Coupled cluster CC3 energy : -109.2476140923433263 CC3 energy converged to within 0.10D-07 is -109.247614092343 Final 2-norm of the CC vector function: 2.01429535D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7251904748 Total RSTAR energy: -109.2017467934 Total CC3 energy: -109.2476140923 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.492788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2713221838 7.3830521871 2 0.4003955282 10.8953165537 3 0.4143766709 11.2757627990 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.976291908580706 @@ 1 2 -108.847218564147781 @@ 1 3 -108.833237421462343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9390 % Double Excitation Contribution : 99.0610 % ||T1||/||T2|| : 0.0974 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.023922 | | 2 2 | 1 1 | 55 | | -0.056996 | | 2 2 | 2 1 | 56 | | -0.022062 | | 3 3 | 1 1 | 70 | | -0.056996 | | 3 3 | 2 1 | 71 | | -0.022062 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.378912 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.378912 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.755220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.019380 Printed all double excitations greater than 0.199059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3337 % Double Excitation Contribution : 99.6663 % ||T1||/||T2|| : 0.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 30 | | -0.012267 | | 2 2 | 1 1 | 55 | | 0.033298 | | 2 2 | 2 1 | 56 | | 0.014123 | | 3 3 | 1 1 | 70 | | -0.033298 | | 3 3 | 2 1 | 71 | | -0.014123 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.219319 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.219319 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.607474 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.607474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9149 Printed all single excitations greater than 0.011554 Printed all double excitations greater than 0.199666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.6102 % Double Excitation Contribution : 93.3898 % ||T1||/||T2|| : 0.2660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.165563 | | 2 2 | 2 1 | 56 | | 0.056542 | | 3 3 | 1 1 | 70 | | -0.165563 | | 3 3 | 2 1 | 71 | | -0.056542 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.524384 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.524384 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.299782 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.299782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8893 Printed all single excitations greater than 0.051421 Printed all double excitations greater than 0.193277 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= 0.414377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273961 7.454854 2 0.403680 10.984688 3 0.416846 11.342966 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= 0.416846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273870 7.452382 2 0.403582 10.982021 3 0.416776 11.341060 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.830837778398674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9531 % Double Excitation Contribution : 99.0469 % ||T1||/||T2|| : 0.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.023621 | | 2 2 | 1 1 | 55 | | -0.057486 | | 2 2 | 2 1 | 56 | | -0.022235 | | 3 3 | 1 1 | 70 | | -0.057486 | | 3 3 | 2 1 | 71 | | -0.022235 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.379025 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.379025 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.754967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.019526 Printed all double excitations greater than 0.199045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3314 % Double Excitation Contribution : 99.6686 % ||T1||/||T2|| : 0.0577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 30 | | -0.011799 | | 2 2 | 1 1 | 55 | | 0.033415 | | 2 2 | 2 1 | 56 | | 0.013883 | | 3 3 | 1 1 | 70 | | -0.033415 | | 3 3 | 2 1 | 71 | | -0.013883 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.214472 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.214472 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.611839 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.611839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9184 Printed all single excitations greater than 0.011514 Printed all double excitations greater than 0.199668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9523 % Double Excitation Contribution : 93.0477 % ||T1||/||T2|| : 0.2733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.170133 | | 2 2 | 2 1 | 56 | | 0.057427 | | 3 3 | 1 1 | 70 | | -0.170133 | | 3 3 | 2 1 | 71 | | -0.057427 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.527602 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.527602 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.292076 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.292076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8898 Printed all single excitations greater than 0.052734 Printed all double excitations greater than 0.192923 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= 0.403582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274301 7.464119 2 0.404113 10.996487 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= 0.404113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.274285 7.463665 2 0.404093 10.995925 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 -108.843521273667818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9550 % Double Excitation Contribution : 99.0450 % ||T1||/||T2|| : 0.0982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.023588 | | 2 2 | 1 1 | 55 | | -0.057546 | | 2 2 | 2 1 | 56 | | -0.022270 | | 3 3 | 1 1 | 70 | | -0.057546 | | 3 3 | 2 1 | 71 | | -0.022270 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.379046 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.379046 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.754929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9303 Printed all single excitations greater than 0.019545 Printed all double excitations greater than 0.199043 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3341 % Double Excitation Contribution : 99.6659 % ||T1||/||T2|| : 0.0579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 30 | | -0.011755 | | 2 2 | 1 1 | 55 | | 0.033602 | | 2 2 | 2 1 | 56 | | 0.013920 | | 3 3 | 1 1 | 70 | | -0.033602 | | 3 3 | 2 1 | 71 | | -0.013920 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.214347 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.214347 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.612168 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.612168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9188 Printed all single excitations greater than 0.011561 Printed all double excitations greater than 0.199666 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.274285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278301 7.572960 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278301 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278185 7.569812 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278189 7.569903 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 -108.969425272560329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9782 % Double Excitation Contribution : 99.0218 % ||T1||/||T2|| : 0.0994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.023144 | | 2 2 | 1 1 | 55 | | -0.058326 | | 2 2 | 2 1 | 56 | | -0.022537 | | 3 3 | 1 1 | 70 | | -0.058326 | | 3 3 | 2 1 | 71 | | -0.022537 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.379288 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.379288 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.754492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9302 Printed all single excitations greater than 0.019780 Printed all double excitations greater than 0.199019 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.530618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2725948468 7.4176831102 2 0.4389683627 11.9449367746 3 0.4417758253 12.0213317166 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.975019245534170 @@ 1 2 -108.808645729601039 @@ 1 3 -108.805838267055861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3150 % Double Excitation Contribution (+/-): 0.0680 % / 99.6169 % ||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 | 55 | | 0.034866 | | 3 3 | 1 1 | 70 | | -0.034866 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.011226 Printed all double excitations greater than 0.199685 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3314 % Double Excitation Contribution (+/-): 9.5627 % / 83.1059 % ||T1||/||T2|| : 0.2813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.172240 | | 2 2 | 2 1 | 56 | | -0.062839 | | 3 3 | 1 1 | 70 | | 0.172240 | | 3 3 | 2 1 | 71 | | 0.062839 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.862627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9008 Printed all single excitations greater than 0.054153 Printed all double excitations greater than 0.192529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9530 % Double Excitation Contribution (+/-): 81.0972 % / 14.9498 % ||T1||/||T2|| : 0.2029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.047454 | | 2 2 | 1 1 | 55 | | -0.087440 | | 3 3 | 1 1 | 70 | | -0.087440 | | 5 5 | 1 1 | 85 | | 0.103404 | | 5 5 | 2 1 | 86 | | 0.068511 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.835131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8546 Printed all single excitations greater than 0.039765 Printed all double excitations greater than 0.196007 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= 0.441776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275570 7.498643 2 0.442601 12.043794 3 0.445733 12.129017 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= 0.445733 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275441 7.495136 2 0.442446 12.039560 3 0.445562 12.124368 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= 0.445562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275447 7.495287 2 0.442451 12.039717 3 0.445569 12.124550 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 -108.802045072366525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3161 % Double Excitation Contribution (+/-): 0.0680 % / 99.6160 % ||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 2 | 1 1 | 55 | | 0.034922 | | 3 3 | 1 1 | 70 | | -0.034922 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.011244 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.9975 % Double Excitation Contribution (+/-): 9.4639 % / 82.5386 % ||T1||/||T2|| : 0.2948 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.180963 | | 2 2 | 2 1 | 56 | | -0.063874 | | 3 3 | 1 1 | 70 | | 0.180963 | | 3 3 | 2 1 | 71 | | 0.063874 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.859689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9015 Printed all single excitations greater than 0.056560 Printed all double excitations greater than 0.191836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.3965 % Double Excitation Contribution (+/-): 80.7476 % / 14.8559 % ||T1||/||T2|| : 0.2144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.048914 | | 2 2 | 1 1 | 55 | | -0.097021 | | 3 3 | 1 1 | 70 | | -0.097021 | | 5 5 | 1 1 | 85 | | 0.104719 | | 5 5 | 2 1 | 86 | | 0.069136 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.833485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8554 Printed all single excitations greater than 0.041936 Printed all double excitations greater than 0.195554 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= 0.442451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275548 7.498045 2 0.442573 12.043011 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= 0.442573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.275544 7.497937 2 0.442568 12.042901 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 -108.805045619610851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3161 % Double Excitation Contribution (+/-): 0.0680 % / 99.6159 % ||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 2 | 1 1 | 55 | | 0.034925 | | 3 3 | 1 1 | 70 | | -0.034925 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.011245 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.0165 % Double Excitation Contribution (+/-): 9.4628 % / 82.5207 % ||T1||/||T2|| : 0.2952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.181201 | | 2 2 | 2 1 | 56 | | -0.063923 | | 3 3 | 1 1 | 70 | | 0.181201 | | 3 3 | 2 1 | 71 | | 0.063923 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | 0.859590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9015 Printed all single excitations greater than 0.056627 Printed all double excitations greater than 0.191816 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.275544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280654 7.636971 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280505 7.632940 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280510 7.633057 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 -108.967104382385358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3182 % Double Excitation Contribution (+/-): 0.0679 % / 99.6139 % ||T1||/||T2|| : 0.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.035040 | | 3 3 | 1 1 | 70 | | -0.035040 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | -0.967427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.011282 Printed all double excitations greater than 0.199682 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.537241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3295473935 8.9674407399 2 0.4365486350 11.8790926342 3 0.4864476435 13.2369137253 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.918066698842310 @@ 2 2 -108.811065457309553 @@ 2 3 -108.761166448842459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8041 % Double Excitation Contribution : 84.1959 % ||T1||/||T2|| : 0.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.380996 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210279 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.666249 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.536771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.079509 Printed all double excitations greater than 0.183517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9345 % Double Excitation Contribution : 94.0655 % ||T1||/||T2|| : 0.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.061495 | | 2 1 | 1 2 | 16 | | -0.051385 | | 6 5 | 1 1 | 66 | | 0.222821 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.368992 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.803823 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.296321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.048722 Printed all double excitations greater than 0.193975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9116 % Double Excitation Contribution : 34.0884 % ||T1||/||T2|| : 1.3905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.792203 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.291961 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.140539 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.194899 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.124224 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.212299 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.203885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.162372 Printed all double excitations greater than 0.116770 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= 0.486448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331791 9.028479 2 0.438828 11.941111 3 0.487656 13.269803 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= 0.487656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331732 9.026878 2 0.438777 11.939721 3 0.487648 13.269580 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.759965985655555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1975 % Double Excitation Contribution : 83.8025 % ||T1||/||T2|| : 0.4396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.385798 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209718 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.665062 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.534897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.080492 Printed all double excitations greater than 0.183087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2597 % Double Excitation Contribution : 93.7403 % ||T1||/||T2|| : 0.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.063498 | | 2 1 | 1 2 | 16 | | -0.051889 | | 6 5 | 1 1 | 66 | | 0.229149 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.364025 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.802479 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.299833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.050039 Printed all double excitations greater than 0.193639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9934 % Double Excitation Contribution : 34.0066 % ||T1||/||T2|| : 1.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.792881 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.283422 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.140373 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.194137 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.136350 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.215068 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.204704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.162473 Printed all double excitations greater than 0.116630 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= 0.438777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333796 9.083062 2 0.440875 11.996820 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= 0.440875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333711 9.080740 2 0.440787 11.994431 Converged root to diff. 0.000088 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.806826840813414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5648 % Double Excitation Contribution : 83.4352 % ||T1||/||T2|| : 0.4456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.390237 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209299 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.663958 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.533073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.081400 Printed all double excitations greater than 0.182686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5843 % Double Excitation Contribution : 93.4157 % ||T1||/||T2|| : 0.2655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.065322 | | 2 1 | 1 2 | 16 | | -0.052180 | | 6 5 | 1 1 | 66 | | 0.235368 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.359440 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.801042 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.303125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.051320 Printed all double excitations greater than 0.193304 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337908 9.194938 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337755 9.190780 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337761 9.190938 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 -108.909853313418111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3320 % Double Excitation Contribution : 82.6680 % ||T1||/||T2|| : 0.4579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.399352 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.208381 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.661670 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.529249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.083263 Printed all double excitations greater than 0.181844 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.478822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138613828 8.5406026772 2 0.3359883706 9.1427086436 3 0.3974071641 10.8139990298 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.933752709501690 @@ 2 2 -108.911625721701611 @@ 2 3 -108.850206928253129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5068 % Double Excitation Contribution (+/-): 9.8485 % / 83.6448 % ||T1||/||T2|| : 0.2638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.119010 | | 2 1 | 2 2 | 17 | | -0.053403 | | 6 5 | 1 1 | 66 | | -0.210188 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.300547 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.576991 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.660057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.051017 Printed all double excitations greater than 0.193384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9896 % Double Excitation Contribution (+/-): 15.0903 % / 30.9202 % ||T1||/||T2|| : 1.0832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.721227 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.376291 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.439201 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.214991 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.206661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.146955 Printed all double excitations greater than 0.135662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8248 % Double Excitation Contribution (+/-): 9.4529 % / 10.7223 % ||T1||/||T2|| : 1.9891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.873149 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.297644 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.126545 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.160083 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.136649 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.149980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.178689 Printed all double excitations greater than 0.089834 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= 0.397407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317536 8.640601 2 0.339320 9.233358 3 0.399207 10.862973 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= 0.399207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317459 8.638491 2 0.339257 9.231665 3 0.399183 10.862315 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.848431343778785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7209 % Double Excitation Contribution (+/-): 9.6886 % / 83.5905 % ||T1||/||T2|| : 0.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.120683 | | 2 1 | 2 2 | 17 | | -0.053769 | | 6 5 | 1 1 | 66 | | -0.213980 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.298023 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.575383 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.660958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.051849 Printed all double excitations greater than 0.193162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4960 % Double Excitation Contribution (+/-): 14.1555 % / 29.3485 % ||T1||/||T2|| : 1.1396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.737667 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.364248 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.427094 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.219694 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.190120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.150328 Printed all double excitations greater than 0.131915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4425 % Double Excitation Contribution (+/-): 10.0085 % / 10.5489 % ||T1||/||T2|| : 1.9658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.871269 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.306423 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.137017 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.146027 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.119193 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.163850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.178261 Printed all double excitations greater than 0.090681 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= 0.339257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320005 8.707772 2 0.341495 9.292556 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= 0.341495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319914 8.705306 2 0.341418 9.290453 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 -108.906196199042526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8753 % Double Excitation Contribution (+/-): 9.5861 % / 83.5386 % ||T1||/||T2|| : 0.2717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.121786 | | 2 1 | 2 2 | 17 | | -0.054021 | | 6 5 | 1 1 | 66 | | -0.216734 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.296392 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.574247 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.052442 Printed all double excitations greater than 0.193002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2222 % Double Excitation Contribution (+/-): 13.4987 % / 28.2791 % ||T1||/||T2|| : 1.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.748774 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.355553 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.418375 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.223036 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.178383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.152607 Printed all double excitations greater than 0.129272 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320799 8.729396 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320764 8.728421 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 -108.926850501877709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9191 % Double Excitation Contribution (+/-): 9.5564 % / 83.5245 % ||T1||/||T2|| : 0.2726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.122114 | | 2 1 | 2 2 | 17 | | -0.054123 | | 6 5 | 1 1 | 66 | | -0.217487 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.295912 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.574072 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.052608 Printed all double excitations greater than 0.192957 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.537241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3295473935 8.9674407399 2 0.4365486350 11.8790926342 3 0.4864476435 13.2369137253 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.918066698842296 @@ 3 2 -108.811065457309567 @@ 3 3 -108.761166448842445 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.8041 % Double Excitation Contribution : 84.1959 % ||T1||/||T2|| : 0.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.380996 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.666249 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210279 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.536771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.079509 Printed all double excitations greater than 0.183517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9345 % Double Excitation Contribution : 94.0655 % ||T1||/||T2|| : 0.2512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.061495 | | 3 1 | 1 2 | 16 | | -0.051385 | | 7 5 | 1 1 | 66 | | 0.222821 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.368992 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.296321 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.803823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.048722 Printed all double excitations greater than 0.193975 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2369 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9116 % Double Excitation Contribution : 34.0884 % ||T1||/||T2|| : 1.3905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.792203 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.124224 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.194899 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.291961 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.140539 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.203885 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.212299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.162372 Printed all double excitations greater than 0.116770 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= 0.486448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331791 9.028479 2 0.438828 11.941111 3 0.487656 13.269803 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= 0.487656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331732 9.026878 2 0.438777 11.939721 3 0.487648 13.269580 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.759965985655541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1975 % Double Excitation Contribution : 83.8025 % ||T1||/||T2|| : 0.4396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.385798 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.665062 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209718 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.534897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.080492 Printed all double excitations greater than 0.183087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.2597 % Double Excitation Contribution : 93.7403 % ||T1||/||T2|| : 0.2584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.063498 | | 3 1 | 1 2 | 16 | | -0.051889 | | 7 5 | 1 1 | 66 | | 0.229149 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.364025 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.299833 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.802479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.050039 Printed all double excitations greater than 0.193639 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9934 % Double Excitation Contribution : 34.0066 % ||T1||/||T2|| : 1.3931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.792881 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.136350 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.194137 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.283422 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.140373 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.204704 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.215068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.162473 Printed all double excitations greater than 0.116630 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= 0.438777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333796 9.083062 2 0.440875 11.996820 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= 0.440875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333711 9.080740 2 0.440787 11.994431 Converged root to diff. 0.000088 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.806826840813429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0807 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.5648 % Double Excitation Contribution : 83.4352 % ||T1||/||T2|| : 0.4456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.390237 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.663958 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209299 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.533073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.081400 Printed all double excitations greater than 0.182686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5843 % Double Excitation Contribution : 93.4157 % ||T1||/||T2|| : 0.2655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.065322 | | 3 1 | 1 2 | 16 | | -0.052180 | | 7 5 | 1 1 | 66 | | 0.235368 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.359440 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.303125 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.801042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.051320 Printed all double excitations greater than 0.193304 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337908 9.194938 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337755 9.190780 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.337755 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.337761 9.190938 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 -108.909853313418097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.3320 % Double Excitation Contribution : 82.6680 % ||T1||/||T2|| : 0.4579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.399352 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.661670 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.208381 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.529249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.083263 Printed all double excitations greater than 0.181844 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.478822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3138613828 8.5406026772 2 0.3359883706 9.1427086436 3 0.3974071641 10.8139990298 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.933752709501675 @@ 3 2 -108.911625721701611 @@ 3 3 -108.850206928253129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.5068 % Double Excitation Contribution (+/-): 9.8485 % / 83.6448 % ||T1||/||T2|| : 0.2638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.119010 | | 3 1 | 2 2 | 17 | | -0.053403 | | 7 5 | 1 1 | 66 | | -0.210188 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.576991 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.300547 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.660057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.051017 Printed all double excitations greater than 0.193384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 53.9896 % Double Excitation Contribution (+/-): 15.0903 % / 30.9202 % ||T1||/||T2|| : 1.0832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.721227 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.214991 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.439201 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.376291 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.206661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.146955 Printed all double excitations greater than 0.135662 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8248 % Double Excitation Contribution (+/-): 9.4529 % / 10.7223 % ||T1||/||T2|| : 1.9891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.873149 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.160083 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.126545 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.297644 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.149980 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.136649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.178689 Printed all double excitations greater than 0.089834 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= 0.397407 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317536 8.640601 2 0.339320 9.233358 3 0.399207 10.862973 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= 0.399207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317459 8.638491 2 0.339257 9.231665 3 0.399183 10.862315 Converged root to diff. 0.000024 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.848431343778785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7209 % Double Excitation Contribution (+/-): 9.6886 % / 83.5905 % ||T1||/||T2|| : 0.2684 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.120683 | | 3 1 | 2 2 | 17 | | -0.053769 | | 7 5 | 1 1 | 66 | | -0.213980 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.575383 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.298023 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.660958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.051849 Printed all double excitations greater than 0.193162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 56.4960 % Double Excitation Contribution (+/-): 14.1555 % / 29.3485 % ||T1||/||T2|| : 1.1396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.737667 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.219694 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.427094 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.364248 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.190120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.150328 Printed all double excitations greater than 0.131915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4425 % Double Excitation Contribution (+/-): 10.0085 % / 10.5489 % ||T1||/||T2|| : 1.9658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.871269 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.146027 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.137017 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.306423 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.163850 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.119193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.178261 Printed all double excitations greater than 0.090681 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= 0.339257 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320005 8.707772 2 0.341495 9.292556 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= 0.341495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319914 8.705306 2 0.341418 9.290453 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 -108.906196199042526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8753 % Double Excitation Contribution (+/-): 9.5861 % / 83.5386 % ||T1||/||T2|| : 0.2717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.121786 | | 3 1 | 2 2 | 17 | | -0.054021 | | 7 5 | 1 1 | 66 | | -0.216734 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.574247 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.296392 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.052442 Printed all double excitations greater than 0.193002 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.2222 % Double Excitation Contribution (+/-): 13.4987 % / 28.2791 % ||T1||/||T2|| : 1.1805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.748774 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.223036 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.418375 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.355553 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.178383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.152607 Printed all double excitations greater than 0.129272 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320799 8.729396 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320764 8.728421 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 -108.926850501877709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9191 % Double Excitation Contribution (+/-): 9.5564 % / 83.5245 % ||T1||/||T2|| : 0.2726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.122114 | | 3 1 | 2 2 | 17 | | -0.054123 | | 7 5 | 1 1 | 66 | | -0.217487 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.574072 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.295912 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.052608 Printed all double excitations greater than 0.192957 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.492788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3401386672 9.2556439586 2 0.4003954338 10.8953139841 3 0.4143762675 11.2757518233 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.907475425116573 @@ 4 2 -108.847218658579706 @@ 4 3 -108.833237824810070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2556 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 | 36 | | -0.011241 | | 2 3 | 11 1 | 42 | | -0.003581 | | 3 2 | 5 1 | 21 | | 0.011241 | | 3 2 | 11 1 | 27 | | 0.003581 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487893 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487893 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487893 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.003346 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1748 % Double Excitation Contribution : 99.8252 % ||T1||/||T2|| : 0.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.024102 | | 2 3 | 2 1 | 33 | | 0.010223 | | 3 2 | 1 1 | 17 | | 0.024102 | | 3 2 | 2 1 | 18 | | 0.010223 | | 4 1 | 1 2 | 9 | | -0.008879 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.264754 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.280912 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.598400 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.598400 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.280912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.008363 Printed all double excitations greater than 0.199825 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6733 % Double Excitation Contribution : 96.3267 % ||T1||/||T2|| : 0.1953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.123419 | | 2 3 | 2 1 | 33 | | -0.042149 | | 3 2 | 1 1 | 17 | | -0.123419 | | 3 2 | 2 1 | 18 | | -0.042149 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.269801 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.614379 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.614379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9283 Printed all single excitations greater than 0.038332 Printed all double excitations greater than 0.196292 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= 0.414376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342527 9.320621 2 0.403680 10.984691 3 0.416847 11.342976 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= 0.416847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342453 9.318620 2 0.403581 10.981991 3 0.416771 11.340913 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.830843191530661 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0281 % Double Excitation Contribution : 99.9719 % ||T1||/||T2|| : 0.0168 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 | 36 | | -0.011257 | | 2 3 | 11 1 | 42 | | -0.003584 | | 3 2 | 5 1 | 21 | | 0.011257 | | 3 2 | 11 1 | 27 | | 0.003584 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487856 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487856 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487856 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.003351 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1738 % Double Excitation Contribution : 99.8262 % ||T1||/||T2|| : 0.0417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.024197 | | 2 3 | 2 1 | 33 | | 0.010051 | | 3 2 | 1 1 | 17 | | 0.024197 | | 3 2 | 2 1 | 18 | | 0.010051 | | 4 1 | 1 2 | 9 | | -0.008540 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.252458 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.287497 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.598009 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.598009 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.287497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.008337 Printed all double excitations greater than 0.199826 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3409 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8722 % Double Excitation Contribution : 96.1278 % ||T1||/||T2|| : 0.2007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.126970 | | 2 3 | 2 1 | 33 | | -0.042857 | | 3 2 | 1 1 | 17 | | -0.126970 | | 3 2 | 2 1 | 18 | | -0.042857 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.266344 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.611758 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.611758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9249 Printed all single excitations greater than 0.039356 Printed all double excitations greater than 0.196090 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= 0.403581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342845 9.329293 2 0.404113 10.996476 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= 0.404113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.342829 9.328865 2 0.404092 10.995901 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 -108.843522169683524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0281 % Double Excitation Contribution : 99.9719 % ||T1||/||T2|| : 0.0168 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 | 36 | | -0.011255 | | 2 3 | 11 1 | 42 | | -0.003583 | | 3 2 | 5 1 | 21 | | 0.011255 | | 3 2 | 11 1 | 27 | | 0.003583 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487851 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487851 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487851 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.003350 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1756 % Double Excitation Contribution : 99.8244 % ||T1||/||T2|| : 0.0419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.024369 | | 2 3 | 2 1 | 33 | | 0.010079 | | 3 2 | 1 1 | 17 | | 0.024369 | | 3 2 | 2 1 | 18 | | 0.010079 | | 4 1 | 1 2 | 9 | | -0.008510 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.250940 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.287817 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.598166 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.598166 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.287817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.008380 Printed all double excitations greater than 0.199824 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.342829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344596 9.376924 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344546 9.375561 Converged root to diff. 0.000050 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.903068559462938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0281 % Double Excitation Contribution : 99.9719 % ||T1||/||T2|| : 0.0168 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 | 36 | | -0.011270 | | 2 3 | 11 1 | 42 | | -0.003585 | | 3 2 | 5 1 | 21 | | 0.011270 | | 3 2 | 11 1 | 27 | | 0.003585 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.487823 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.487823 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.487823 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.487823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.003354 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.508841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2733426269 7.4380312423 2 0.3250245046 8.8443666710 3 0.4211708789 11.4606426046 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.974271465414944 @@ 4 2 -108.922589587791308 @@ 4 3 -108.826443213412574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3154 % Double Excitation Contribution (+/-): 0.0680 % / 99.6166 % ||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 | 32 | | -0.034889 | | 3 2 | 1 1 | 17 | | -0.034889 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484005 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483623 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483623 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.011232 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0089 % Double Excitation Contribution (+/-): 0.1997 % / 98.7914 % ||T1||/||T2|| : 0.1010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.066040 | | 3 2 | 1 1 | 17 | | -0.066040 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.468199 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.490755 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.490755 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.468199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.020089 Printed all double excitations greater than 0.198989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7554 % Double Excitation Contribution (+/-): 4.2958 % / 90.9488 % ||T1||/||T2|| : 0.2234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.137957 | | 2 3 | 2 1 | 33 | | -0.053869 | | 3 2 | 1 1 | 17 | | 0.137957 | | 3 2 | 2 1 | 18 | | 0.053869 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.664181 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.357192 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.257681 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.257681 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.357192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9343 Printed all single excitations greater than 0.043614 Printed all double excitations greater than 0.195187 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= 0.421171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276232 7.516666 2 0.328388 8.935891 3 0.425063 11.566540 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= 0.425063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276108 7.513270 2 0.328244 8.931976 3 0.424896 11.561996 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= 0.424896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.276113 7.513415 2 0.328250 8.932144 3 0.424902 11.562173 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 -108.822712037318027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3160 % Double Excitation Contribution (+/-): 0.0679 % / 99.6160 % ||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 | 32 | | -0.034917 | | 3 2 | 1 1 | 17 | | -0.034917 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484071 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483474 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483474 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.011243 Printed all double excitations greater than 0.199684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0230 % Double Excitation Contribution (+/-): 0.1963 % / 98.7806 % ||T1||/||T2|| : 0.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.066488 | | 3 2 | 1 1 | 17 | | -0.066488 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.469809 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.489681 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.489681 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.469809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.020229 Printed all double excitations greater than 0.198974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3028 % Double Excitation Contribution (+/-): 4.4527 % / 90.2445 % ||T1||/||T2|| : 0.2366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.146362 | | 2 3 | 2 1 | 33 | | -0.055772 | | 3 2 | 1 1 | 17 | | 0.146362 | | 3 2 | 2 1 | 18 | | 0.055772 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.647305 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.359732 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.268208 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.268208 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.359732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.046056 Printed all double excitations greater than 0.194625 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= 0.328250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279104 7.594799 2 0.331694 9.025866 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= 0.331694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279001 7.592010 2 0.331576 9.022644 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= 0.331576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279005 7.592107 2 0.331580 9.022754 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 -108.916033991725982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3174 % Double Excitation Contribution (+/-): 0.0679 % / 99.6147 % ||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 3 | 1 1 | 32 | | -0.034991 | | 3 2 | 1 1 | 17 | | -0.034991 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484202 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483266 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483266 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.011267 Printed all double excitations greater than 0.199682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0388 % Double Excitation Contribution (+/-): 0.1931 % / 98.7682 % ||T1||/||T2|| : 0.1025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.066984 | | 3 2 | 1 1 | 17 | | -0.066984 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.471430 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.488549 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.488549 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.471430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.020384 Printed all double excitations greater than 0.198959 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.279005 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280553 7.634247 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.280553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280508 7.633023 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.967105658279905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3179 % Double Excitation Contribution (+/-): 0.0679 % / 99.6142 % ||T1||/||T2|| : 0.0565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.035021 | | 3 2 | 1 1 | 17 | | -0.035021 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.484241 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.483188 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.483188 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.484241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.011277 Printed all double excitations greater than 0.199682 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.551970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1839674281 5.0060083689 2 0.2696118065 7.3365104540 3 0.5054038973 13.7527396303 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.063646664216762 @@ 5 2 -108.978002285852099 @@ 5 3 -108.742210195056998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8671 % Double Excitation Contribution : 4.1329 % ||T1||/||T2|| : 4.8162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.687687 | | 7 3 | 1 1 | 73 | | 0.687687 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.050795 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.065449 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.050795 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.065449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.195824 Printed all double excitations greater than 0.040659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3643 % Double Excitation Contribution : 3.6357 % ||T1||/||T2|| : 5.1483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | -0.280618 | | 5 1 | 2 2 | 30 | | -0.287805 | | 6 2 | 1 1 | 57 | | 0.624384 | | 7 3 | 1 1 | 73 | | 0.624384 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059584 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196331 Printed all double excitations greater than 0.038135 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5604 % Double Excitation Contribution : 7.4396 % ||T1||/||T2|| : 3.5273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.891925 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.058892 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.081398 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.081035 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.081035 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.062078 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.062078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9091 Printed all single excitations greater than 0.192417 Printed all double excitations greater than 0.054551 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= 0.505404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185677 5.052521 2 0.274557 7.471068 3 0.506913 13.793812 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= 0.506913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185626 5.051132 2 0.274404 7.466899 3 0.506867 13.792549 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.740747223300488 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8527 % Double Excitation Contribution : 4.1473 % ||T1||/||T2|| : 4.8075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.687571 | | 7 3 | 1 1 | 73 | | 0.687571 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.050600 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.065281 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.050600 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.065281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195809 Printed all double excitations greater than 0.040730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3315 % Double Excitation Contribution : 3.6685 % ||T1||/||T2|| : 5.1243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | -0.288711 | | 5 1 | 2 2 | 30 | | -0.292463 | | 6 2 | 1 1 | 57 | | 0.621237 | | 7 3 | 1 1 | 73 | | 0.621237 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059454 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196297 Printed all double excitations greater than 0.038307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5944 % Double Excitation Contribution : 7.4056 % ||T1||/||T2|| : 3.5360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.890492 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.058857 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.081172 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.080867 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.080867 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.061956 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.061956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9076 Printed all single excitations greater than 0.192452 Printed all double excitations greater than 0.054427 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= 0.274404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192680 5.243102 2 0.293147 7.976944 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= 0.293147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192187 5.229669 2 0.291922 7.943610 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= 0.291922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192218 5.230515 2 0.291995 7.945579 Converged root to diff. -0.000072 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.955619418698930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7998 % Double Excitation Contribution : 4.2002 % ||T1||/||T2|| : 4.7758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.687128 | | 7 3 | 1 1 | 73 | | 0.687128 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.049819 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.064591 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.049819 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.064591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195755 Printed all double excitations greater than 0.040989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2000 % Double Excitation Contribution : 3.8000 % ||T1||/||T2|| : 5.0315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | -0.320273 | | 5 1 | 2 2 | 30 | | -0.309899 | | 6 2 | 1 1 | 57 | | 0.608304 | | 7 3 | 1 1 | 73 | | 0.608304 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.058767 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.058767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196163 Printed all double excitations greater than 0.038987 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.192218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194716 5.298496 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.194716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.194658 5.296919 Converged root to diff. 0.000058 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.052955893122075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7820 % Double Excitation Contribution : 4.2180 % ||T1||/||T2|| : 4.7653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.686967 | | 7 3 | 1 1 | 73 | | 0.686967 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | -0.049496 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | -0.064299 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | 0.049496 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.064299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195737 Printed all double excitations greater than 0.041076 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.395052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0828911208 2.2555821347 2 0.1308983422 3.5619250826 3 0.3878058608 10.5527342765 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.164722971580630 @@ 5 2 -109.116715750123035 @@ 5 3 -108.859808231565779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3286 % Double Excitation Contribution (+/-): 0.1644 % / 0.5069 % ||T1||/||T2|| : 12.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.692511 | | 7 3 | 1 1 | 73 | | 0.692511 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003831 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003831 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004172 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006086 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005932 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005081 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004172 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006086 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005932 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005081 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010639 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004653 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008470 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004298 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004793 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004010 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003896 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003658 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003297 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003698 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003698 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003658 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003297 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003895 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008470 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007524 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004363 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004298 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007090 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005295 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003515 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003639 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003634 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010639 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004653 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004793 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004010 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003896 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006655 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004071 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005202 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003760 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005202 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003304 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011210 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004951 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004273 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006470 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011210 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006470 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003473 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004633 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003534 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003565 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004210 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004075 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014120 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004080 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004588 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004249 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006144 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004270 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003793 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006588 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003495 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011364 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007145 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003498 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011364 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007145 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006978 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003909 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003846 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003778 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003714 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006655 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004071 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011210 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004210 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004075 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005202 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003760 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003304 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006470 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011210 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004951 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004273 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006470 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004633 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003534 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003473 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003565 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005202 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011364 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007145 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004588 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004249 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006144 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004270 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006978 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003498 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003909 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003846 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003793 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006588 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003495 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011364 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007145 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014120 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004080 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003778 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003714 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003895 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007524 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004363 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007090 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005295 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003515 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003639 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2984 % Double Excitation Contribution (+/-): 0.1100 % / 0.5917 % ||T1||/||T2|| : 11.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.696148 | | 7 3 | 1 1 | 73 | | -0.696148 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003446 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003446 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003966 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006032 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005599 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004987 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003966 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006032 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005599 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004987 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009632 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004142 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009093 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011090 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006938 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004301 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004701 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009894 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006786 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003909 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004618 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003716 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003641 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004504 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004521 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003492 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003466 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003492 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003466 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005389 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009093 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004203 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011090 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003851 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006938 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004301 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009894 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006786 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004618 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003716 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004504 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004521 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009632 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004142 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004701 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003909 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003641 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006240 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004081 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004601 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003666 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011235 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004928 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004283 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006468 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003623 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003852 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003622 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004378 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003822 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.003364 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014048 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003961 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004334 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005711 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003489 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003937 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004240 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004734 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006721 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003523 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003444 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011180 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007047 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003535 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003592 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003682 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006240 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004081 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004378 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003822 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004601 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003666 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011235 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004928 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004283 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006468 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003852 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003622 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003623 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003535 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004334 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005711 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003489 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004240 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003444 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003937 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004734 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006721 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003523 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011180 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007047 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003364 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014048 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003592 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003682 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005455 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005769 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003520 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007650 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005742 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005111 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006336 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004198 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005455 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005769 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003520 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005389 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007650 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004203 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003851 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005742 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005111 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006336 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 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 : 10.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3914 % Double Excitation Contribution (+/-): 0.2491 % / 1.3595 % ||T1||/||T2|| : 7.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.825792 | | 5 1 | 2 2 | 30 | | 0.508755 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034821 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034821 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.027462 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.027462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025366 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= 0.387806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.082950 2.257186 2 0.131049 3.566023 3 0.387861 10.554238 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 -108.859752982794049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3286 % Double Excitation Contribution (+/-): 0.1644 % / 0.5069 % ||T1||/||T2|| : 12.1634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.692510 | | 7 3 | 1 1 | 73 | | 0.692510 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003831 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003831 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004172 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006085 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005932 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005080 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004172 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006085 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005932 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005080 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010639 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004653 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008470 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003308 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004298 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004794 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004009 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003896 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003658 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003297 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003699 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003699 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003658 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003297 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003895 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008470 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007524 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003308 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004363 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004298 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007090 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005295 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003515 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003639 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003634 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010639 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004653 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004794 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.004009 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003896 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006655 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004071 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005202 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003760 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005202 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003304 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011210 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004951 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004273 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006470 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011210 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006470 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003473 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004633 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003534 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003566 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004210 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004075 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014121 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004080 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004588 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004249 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006143 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004271 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003793 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006588 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003495 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011364 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007145 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003498 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011364 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007145 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006978 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003909 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003846 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003778 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003714 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006655 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004071 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011210 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004210 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004075 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005202 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003760 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003304 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006470 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011210 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004951 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004273 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006470 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004633 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003534 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003473 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003566 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005202 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011364 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007145 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004588 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004249 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006143 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004271 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006978 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003498 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003909 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003846 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003793 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006588 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003495 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011364 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007145 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014121 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004080 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003778 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003714 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003895 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007524 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004363 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007090 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005295 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003515 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003639 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.003278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2984 % Double Excitation Contribution (+/-): 0.1100 % / 0.5917 % ||T1||/||T2|| : 11.8964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.696148 | | 7 3 | 1 1 | 73 | | -0.696148 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003446 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003446 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003966 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006032 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005599 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004987 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003966 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006032 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005599 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004987 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009632 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004142 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009093 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011090 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.006938 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004301 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004701 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009894 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006786 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003909 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004618 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003716 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003641 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004504 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004521 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003492 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003466 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003492 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003466 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005389 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009093 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004203 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011090 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003851 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.006938 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004301 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009894 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006786 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004618 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003716 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004504 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004521 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009632 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004142 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004701 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003909 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003641 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006240 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004081 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004601 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003666 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011235 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004928 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004283 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006468 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003623 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003852 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003622 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004378 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003822 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | 0.003364 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014048 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003961 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004334 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005711 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003489 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003937 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004240 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004734 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006721 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003523 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003444 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011180 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007047 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003535 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003592 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003682 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006240 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004081 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004378 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003822 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004601 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003666 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011235 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004928 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004283 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006468 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003852 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003622 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003623 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003535 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004334 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005711 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003489 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004240 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003444 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003937 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004734 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006721 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003523 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011180 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007047 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.003364 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.014048 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003961 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003592 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003682 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005455 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005769 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003520 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007650 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005742 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005111 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006336 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004198 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005455 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005769 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003520 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005389 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007650 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004203 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003851 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005742 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005111 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006336 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 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 : 10.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3914 % Double Excitation Contribution (+/-): 0.2491 % / 1.3595 % ||T1||/||T2|| : 7.8209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.825791 | | 5 1 | 2 2 | 30 | | 0.508755 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.034821 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.034821 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.027462 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.027462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025366 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= 0.131049 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084973 2.312221 2 0.135750 3.693937 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= 0.135750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084944 2.311438 2 0.135679 3.692011 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 -109.111935186634113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3344 % Double Excitation Contribution (+/-): 0.1637 % / 0.5018 % ||T1||/||T2|| : 12.2166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.692244 | | 7 3 | 1 1 | 73 | | 0.692244 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003868 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003868 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004177 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006124 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005956 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005106 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004177 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006124 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005956 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005106 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010507 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004587 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008316 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004224 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004620 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003988 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003896 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003613 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003576 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003576 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003613 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004026 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008316 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007610 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004447 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004224 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006987 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005235 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003491 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003596 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003603 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010507 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004587 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004620 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003988 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003896 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006646 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004069 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005178 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003753 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005178 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003306 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011156 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004932 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004266 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006460 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011156 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006460 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003461 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004597 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003488 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003570 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004172 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004012 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013939 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004041 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004593 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004256 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006140 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004275 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003599 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006484 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003464 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011315 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007135 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003487 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011315 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007135 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006948 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003905 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003840 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003779 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003710 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006646 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004069 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011156 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004172 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004012 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005178 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003753 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003306 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006460 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011156 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004932 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004266 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006460 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004597 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003488 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003461 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003570 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005178 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011315 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007135 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004593 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004256 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006140 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004275 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006948 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003487 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003905 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003840 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003599 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006484 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003464 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011315 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007135 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013939 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004041 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003779 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003710 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004026 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007610 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004447 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006987 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005235 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003491 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003596 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.003263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2970 % Double Excitation Contribution (+/-): 0.1081 % / 0.5949 % ||T1||/||T2|| : 11.8851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.695889 | | 7 3 | 1 1 | 73 | | -0.695889 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003484 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | -0.003484 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.003999 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006093 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005647 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005035 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | 0.003999 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006093 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005647 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005035 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009491 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004062 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.009774 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.011601 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | -0.007359 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | 0.004462 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004496 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | -0.009866 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006765 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003879 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | 0.004618 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003704 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003639 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.004471 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | 0.004491 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003448 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003426 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003448 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | -0.003426 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005134 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.009774 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004103 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.011601 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.003726 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007359 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | -0.004462 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | 0.009866 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006765 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | -0.004618 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003704 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.004471 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | -0.004491 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009491 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | -0.004062 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004496 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003879 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | 0.003639 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006238 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004084 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004572 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003670 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011183 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004922 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004284 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006462 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.003361 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003618 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003839 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003576 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004361 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003787 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013943 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003942 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004369 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005738 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003522 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | -0.003945 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.004251 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004431 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006640 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003511 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | 0.003439 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011126 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007038 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | -0.003532 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003595 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003678 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.006238 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | 0.004084 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | 0.003361 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | -0.004361 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003787 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | -0.004572 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | -0.003670 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | -0.011183 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | -0.004922 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004284 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006462 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | 0.003839 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003576 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | 0.003618 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | -0.003532 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | -0.004369 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005738 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003522 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.004251 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | 0.003439 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | 0.003945 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004431 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.006640 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | 0.003511 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | 0.011126 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | 0.007038 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | 0.013943 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003942 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003595 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003678 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | 0.005437 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | 0.005750 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003517 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.007569 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | 0.005734 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | 0.005089 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | 0.006313 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004193 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.005437 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | -0.005750 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003517 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005134 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.007569 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004103 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | 0.003726 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | -0.005734 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | -0.005089 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | -0.006313 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003354 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.084944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085284 2.320687 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.085284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.085282 2.320633 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 -109.162332387718138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3354 % Double Excitation Contribution (+/-): 0.1636 % / 0.5010 % ||T1||/||T2|| : 12.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.692205 | | 7 3 | 1 1 | 73 | | 0.692205 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.003874 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003874 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004178 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006127 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005960 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005109 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004178 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | -0.006127 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | -0.005960 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.005109 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010486 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004574 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008292 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004210 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004596 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003984 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003895 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003606 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003557 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003557 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003606 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.004043 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008292 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007622 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004459 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004210 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006966 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005223 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003486 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003587 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003596 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010486 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004574 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004596 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003984 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003895 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006643 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.004069 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005175 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003753 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005175 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003307 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011146 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004930 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004265 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006458 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011146 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | 0.006458 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003459 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004591 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003482 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003571 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004163 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004003 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.013910 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004034 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.004593 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.004256 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006139 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.004275 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003571 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.006468 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.003459 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011306 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007133 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | -0.003484 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011306 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.007133 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006941 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003903 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003838 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003779 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003708 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006643 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.004069 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011146 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004163 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.004003 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005175 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003753 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003307 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | 0.006458 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011146 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004930 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | -0.004265 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | 0.006458 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004591 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003482 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003459 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003571 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005175 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011306 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.007133 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004593 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | 0.004256 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | 0.006139 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.004275 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006941 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | -0.003484 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003903 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | -0.003838 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003571 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006468 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.003459 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011306 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007133 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.013910 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004034 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003779 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003708 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.004043 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.007622 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004459 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006966 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005223 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003486 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003587 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199334 Printed all double excitations greater than 0.003261 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.627162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1963401956 5.3426884978 2 0.4167886785 11.3413968650 3 0.5724033979 15.5758887833 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.051273896762012 @@ 6 2 -108.830825413844934 @@ 6 3 -108.675210694445369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6935 % Double Excitation Contribution : 6.3065 % ||T1||/||T2|| : 3.8544 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 | | 0.958578 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051425 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065986 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133041 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079032 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8333 % Double Excitation Contribution : 5.1667 % ||T1||/||T2|| : 4.2843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.864387 | | 5 2 | 2 1 | 34 | | 0.406301 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.095196 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0145 % Double Excitation Contribution : 65.9855 % ||T1||/||T2|| : 0.7180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.540956 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.596886 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.228542 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.417745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.116644 Printed all double excitations greater than 0.162463 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= 0.572403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197533 5.375133 2 0.418376 11.384586 3 0.575082 15.648768 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= 0.575082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197478 5.373647 2 0.418305 11.382658 3 0.574955 15.645332 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= 0.574955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197480 5.373715 2 0.418308 11.382750 3 0.574962 15.645510 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 -108.672652158343766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6919 % Double Excitation Contribution : 6.3081 % ||T1||/||T2|| : 3.8539 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 | | 0.958507 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051236 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065825 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133288 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079211 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193589 Printed all double excitations greater than 0.050232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8641 % Double Excitation Contribution : 5.1359 % ||T1||/||T2|| : 4.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.863899 | | 5 2 | 2 1 | 34 | | 0.407468 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.094237 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194796 Printed all double excitations greater than 0.045325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4687 % Double Excitation Contribution : 65.5313 % ||T1||/||T2|| : 0.7252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | -0.544871 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.594173 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.226214 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.417233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.117420 Printed all double excitations greater than 0.161903 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= 0.418308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200426 5.453858 2 0.422243 11.489808 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= 0.422243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200359 5.452042 2 0.422154 11.487390 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 -108.825460265655423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6985 % Double Excitation Contribution : 6.3015 % ||T1||/||T2|| : 3.8561 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 | | 0.958391 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050753 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065401 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133718 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079499 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193596 Printed all double excitations greater than 0.050206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9394 % Double Excitation Contribution : 5.0606 % ||T1||/||T2|| : 4.3313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.862713 | | 5 2 | 2 1 | 34 | | 0.410322 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.091869 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.049382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194874 Printed all double excitations greater than 0.044992 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203681 5.542447 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203640 5.541315 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 -109.043974507622394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7260 % Double Excitation Contribution : 6.2740 % ||T1||/||T2|| : 3.8651 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 | | 0.958362 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050134 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.064856 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.133875 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.079565 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.056279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193624 Printed all double excitations greater than 0.050096 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.621035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1559603218 4.2438962367 2 0.3772352151 10.2650923750 3 0.5547694572 15.0960448490 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.091653770592671 @@ 6 2 -108.870378877266120 @@ 6 3 -108.692844635100016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5835 % Double Excitation Contribution (+/-): 0.2458 % / 1.1707 % ||T1||/||T2|| : 8.3425 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 | | 0.980653 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026708 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025563 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.1549 % / 0.9971 % ||T1||/||T2|| : 9.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.850291 | | 5 2 | 2 1 | 34 | | 0.465153 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.035665 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5066 % Double Excitation Contribution (+/-): 12.7758 % / 69.7176 % ||T1||/||T2|| : 0.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.147546 | | 5 2 | 2 1 | 34 | | -0.085730 | | 6 1 | 1 1 | 1 | | 0.359863 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.542481 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.335447 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.569356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.083682 Printed all double excitations greater than 0.181652 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= 0.554769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157321 4.280934 2 0.378871 10.309600 3 0.558370 15.194008 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= 0.558370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157256 4.279160 2 0.378793 10.307475 3 0.558186 15.189011 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= 0.558186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157260 4.279250 2 0.378797 10.307584 3 0.558195 15.189255 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 -108.689419237755786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5847 % Double Excitation Contribution (+/-): 0.2445 % / 1.1708 % ||T1||/||T2|| : 8.3461 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 | | 0.980561 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026668 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025904 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8560 % Double Excitation Contribution (+/-): 0.1542 % / 0.9898 % ||T1||/||T2|| : 9.2958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.849424 | | 5 2 | 2 1 | 34 | | 0.466514 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.035250 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6678 % Double Excitation Contribution (+/-): 12.3916 % / 68.9405 % ||T1||/||T2|| : 0.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | 0.148903 | | 5 2 | 2 1 | 34 | | -0.091333 | | 6 1 | 1 1 | 1 | | 0.373293 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.535391 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.330249 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.569667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.086413 Printed all double excitations greater than 0.180369 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= 0.378797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160355 4.363477 2 0.382554 10.409813 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= 0.382554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160303 4.362061 2 0.382489 10.408060 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 -108.865124907576003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5896 % Double Excitation Contribution (+/-): 0.2412 % / 1.1693 % ||T1||/||T2|| : 8.3607 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 | | 0.980362 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026564 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.026628 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8745 % Double Excitation Contribution (+/-): 0.1525 % / 0.9730 % ||T1||/||T2|| : 9.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.847423 | | 5 2 | 2 1 | 34 | | 0.469630 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.034295 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021217 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163299 4.443597 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163268 4.442736 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 -109.084346528632196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5982 % Double Excitation Contribution (+/-): 0.2374 % / 1.1644 % ||T1||/||T2|| : 8.3868 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 | | 0.980193 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026444 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.027216 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023679 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.627162 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1963401956 5.3426884978 2 0.4167886785 11.3413968650 3 0.5724033979 15.5758887833 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.051273896762012 @@ 7 2 -108.830825413844934 @@ 7 3 -108.675210694445354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6935 % Double Excitation Contribution : 6.3065 % ||T1||/||T2|| : 3.8544 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 | | 0.958578 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051425 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065986 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079032 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133041 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193591 Printed all double excitations greater than 0.050226 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8333 % Double Excitation Contribution : 5.1667 % ||T1||/||T2|| : 4.2843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.864387 | | 5 3 | 2 1 | 42 | | 0.406301 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.095196 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194765 Printed all double excitations greater than 0.045461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0145 % Double Excitation Contribution : 65.9855 % ||T1||/||T2|| : 0.7180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.540956 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.228542 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.596886 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.417745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.116644 Printed all double excitations greater than 0.162463 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= 0.572403 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197533 5.375133 2 0.418376 11.384586 3 0.575082 15.648768 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= 0.575082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197478 5.373647 2 0.418305 11.382658 3 0.574955 15.645332 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= 0.574955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197480 5.373715 2 0.418308 11.382750 3 0.574962 15.645510 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 -108.672652158343766 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6919 % Double Excitation Contribution : 6.3081 % ||T1||/||T2|| : 3.8539 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 | | 0.958507 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051236 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065825 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079211 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133288 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.193589 Printed all double excitations greater than 0.050232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8641 % Double Excitation Contribution : 5.1359 % ||T1||/||T2|| : 4.2978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.863899 | | 5 3 | 2 1 | 42 | | 0.407468 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.094237 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.194796 Printed all double excitations greater than 0.045325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.4687 % Double Excitation Contribution : 65.5313 % ||T1||/||T2|| : 0.7252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | -0.544871 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.226214 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.594173 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.417233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.117420 Printed all double excitations greater than 0.161903 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= 0.418308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200426 5.453858 2 0.422243 11.489808 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= 0.422243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200359 5.452042 2 0.422154 11.487390 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 -108.825460265655423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6985 % Double Excitation Contribution : 6.3015 % ||T1||/||T2|| : 3.8561 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 | | 0.958391 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050753 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.065401 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079499 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133718 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193596 Printed all double excitations greater than 0.050206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9394 % Double Excitation Contribution : 5.0606 % ||T1||/||T2|| : 4.3313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.862713 | | 5 3 | 2 1 | 42 | | 0.410322 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.091869 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.049382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.194874 Printed all double excitations greater than 0.044992 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203681 5.542447 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203640 5.541315 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 -109.043974507622394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7260 % Double Excitation Contribution : 6.2740 % ||T1||/||T2|| : 3.8651 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 | | 0.958362 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.050134 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.064856 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.079565 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.133875 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.056279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.193624 Printed all double excitations greater than 0.050096 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.621035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1559603218 4.2438962367 2 0.3772352151 10.2650923750 3 0.5547694572 15.0960448490 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.091653770592657 @@ 7 2 -108.870378877266134 @@ 7 3 -108.692844635100016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5835 % Double Excitation Contribution (+/-): 0.2458 % / 1.1707 % ||T1||/||T2|| : 8.3425 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 | | 0.980653 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026708 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048293 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8480 % Double Excitation Contribution (+/-): 0.1549 % / 0.9971 % ||T1||/||T2|| : 9.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.850291 | | 5 3 | 2 1 | 42 | | 0.465153 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.035665 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.5066 % Double Excitation Contribution (+/-): 12.7758 % / 69.7176 % ||T1||/||T2|| : 0.4607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.147546 | | 5 3 | 2 1 | 42 | | -0.085730 | | 7 1 | 1 1 | 1 | | 0.359863 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.335447 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.542481 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.569356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.083682 Printed all double excitations greater than 0.181652 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= 0.554769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157321 4.280934 2 0.378871 10.309600 3 0.558370 15.194008 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= 0.558370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157256 4.279160 2 0.378793 10.307475 3 0.558186 15.189011 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= 0.558186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157260 4.279250 2 0.378797 10.307584 3 0.558195 15.189255 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 -108.689419237755786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5847 % Double Excitation Contribution (+/-): 0.2445 % / 1.1708 % ||T1||/||T2|| : 8.3461 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 | | 0.980561 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026668 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048349 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8560 % Double Excitation Contribution (+/-): 0.1542 % / 0.9898 % ||T1||/||T2|| : 9.2958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.849424 | | 5 3 | 2 1 | 42 | | 0.466514 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.035250 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.6678 % Double Excitation Contribution (+/-): 12.3916 % / 68.9405 % ||T1||/||T2|| : 0.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | 0.148903 | | 5 3 | 2 1 | 42 | | -0.091333 | | 7 1 | 1 1 | 1 | | 0.373293 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.330249 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.535391 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.569667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.086413 Printed all double excitations greater than 0.180369 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= 0.378797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160355 4.363477 2 0.382554 10.409813 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= 0.382554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160303 4.362061 2 0.382489 10.408060 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 -108.865124907576003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5896 % Double Excitation Contribution (+/-): 0.2412 % / 1.1693 % ||T1||/||T2|| : 8.3607 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 | | 0.980362 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026564 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048412 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.026628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.198585 Printed all double excitations greater than 0.023752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8745 % Double Excitation Contribution (+/-): 0.1525 % / 0.9730 % ||T1||/||T2|| : 9.3730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.847423 | | 5 3 | 2 1 | 42 | | 0.469630 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.034295 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.025276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021217 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163299 4.443597 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.163299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.163268 4.442736 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 -109.084346528632182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5982 % Double Excitation Contribution (+/-): 0.2374 % / 1.1644 % ||T1||/||T2|| : 8.3868 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 | | 0.980193 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.026444 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048347 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.027216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198593 Printed all double excitations greater than 0.023679 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.715834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1564515107 4.2572621690 2 0.1768153890 4.8113914834 3 0.6804139681 18.5150059083 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.091162581604095 @@ 8 2 -109.070798703378216 @@ 8 3 -108.567200124225110 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3925 % Double Excitation Contribution : 2.6075 % ||T1||/||T2|| : 6.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.692286 | | 7 2 | 1 1 | 17 | | 0.692286 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.006925 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.006925 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009772 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009846 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008482 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009772 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009846 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008482 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011314 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006765 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.021930 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011451 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.010980 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.011050 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009749 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007417 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017056 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.017948 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012146 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.011050 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012425 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008381 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011267 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007415 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.021930 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011451 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.010980 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.011050 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012425 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008381 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009749 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007417 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011267 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007415 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011314 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006765 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017056 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.017948 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012146 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.011050 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012250 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008075 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021741 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009449 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012593 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021741 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012593 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007127 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007643 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006814 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009449 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007711 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007711 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008344 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008344 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022386 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022386 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014140 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014140 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006971 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007707 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012250 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008075 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009449 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009449 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021741 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012593 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021741 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012593 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007127 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007643 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006814 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022386 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007711 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008344 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007711 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008344 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022386 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014140 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014140 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006971 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007707 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011314 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006765 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.011050 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007474 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008843 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014975 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008842 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.011050 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.010082 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010967 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012425 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006999 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006990 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007748 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007098 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008381 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.013971 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013457 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011314 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006765 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.011050 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.013971 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008842 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013457 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008843 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.011050 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.010082 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010967 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012425 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006999 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006990 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007748 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008381 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007474 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014975 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.006459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9307 % Double Excitation Contribution : 4.0693 % ||T1||/||T2|| : 4.8554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.688183 | | 7 2 | 1 1 | 17 | | 0.688182 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.051538 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.066085 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.051538 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.066085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195888 Printed all double excitations greater than 0.040345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1318 % Double Excitation Contribution : 19.8682 % ||T1||/||T2|| : 2.0083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.625364 | | 7 2 | 2 1 | 18 | | 0.625357 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.110628 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.114643 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.110629 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.114642 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.101198 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.101197 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.162526 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.108033 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.108034 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.162527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.179033 Printed all double excitations greater than 0.089147 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= 0.680414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158251 4.306221 2 0.178537 4.858236 3 0.681513 18.544914 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= 0.681513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.158199 4.304825 2 0.178487 4.856884 3 0.681482 18.544076 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 -108.566131813788843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3757 % Double Excitation Contribution : 2.6243 % ||T1||/||T2|| : 6.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.692160 | | 7 2 | 1 1 | 17 | | 0.692160 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.006957 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.006957 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009816 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009878 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008520 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009816 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009878 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008520 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011315 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006766 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022313 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.011749 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.011198 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.011037 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.009782 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007434 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017365 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.018210 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.012340 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.011037 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012425 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008381 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011316 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007435 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022313 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.011749 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.011198 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.011037 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012425 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008381 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.009782 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007434 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011316 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007435 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011315 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006766 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017365 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.018210 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.012340 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.011037 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012255 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008079 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021741 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009452 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012596 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021741 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012596 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007127 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007618 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006823 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009452 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007733 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007733 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008371 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008371 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022385 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022385 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014144 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014144 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.006980 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007709 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012255 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008079 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009452 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009452 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021741 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012596 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021741 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012596 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007127 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007618 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006823 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022385 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007733 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008371 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007733 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008371 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022385 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014144 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014144 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.006980 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007709 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011315 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006766 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.011037 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.007786 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008839 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.014993 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008840 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.011037 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.009916 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010826 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012425 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006980 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006974 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007742 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007102 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008381 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.014247 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013459 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011315 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006766 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.011037 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.014247 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008840 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013459 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008839 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.011037 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.009916 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010826 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012425 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006980 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006974 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007742 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008381 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.007786 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.014993 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.006480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9153 % Double Excitation Contribution : 4.0847 % ||T1||/||T2|| : 4.8458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.688066 | | 7 2 | 1 1 | 17 | | 0.688066 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.051370 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.065939 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.051370 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.065939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3159 % Double Excitation Contribution : 19.6841 % ||T1||/||T2|| : 2.0200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.626020 | | 7 2 | 2 1 | 18 | | 0.626016 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.110446 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.114346 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.110446 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.114346 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.099865 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.099865 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.161763 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.107463 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.107463 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.161764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.179238 Printed all double excitations greater than 0.088734 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= 0.178487 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175181 4.766915 2 0.195038 5.307251 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= 0.195038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174788 4.756216 2 0.194649 5.296674 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= 0.194649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174797 4.756458 2 0.194658 5.296914 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 -109.052956096111473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7565 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2196 % Double Excitation Contribution : 2.7804 % ||T1||/||T2|| : 5.9132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.690973 | | 7 2 | 1 1 | 17 | | 0.690973 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007236 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007236 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010219 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010206 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008865 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010219 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010206 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008865 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011298 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006762 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025697 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014217 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013078 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010933 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010042 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007570 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019965 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020357 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.013977 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006770 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010933 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012396 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008365 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011771 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007615 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025697 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014217 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013078 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010933 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012396 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008365 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010042 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007570 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011771 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007615 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011298 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006762 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019965 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020357 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.013977 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006770 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010933 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012282 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008106 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021688 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009441 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012612 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021688 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012612 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007087 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007367 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006875 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009441 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007885 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007885 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008567 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008567 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022327 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022327 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014158 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014158 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.007013 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007723 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012282 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008106 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009441 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009441 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021688 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012612 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021688 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012612 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007087 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007367 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006875 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022327 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007885 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008567 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007885 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008567 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022327 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014158 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014158 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.007013 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007723 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011298 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006762 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.006827 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010933 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009738 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010392 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008764 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015105 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008809 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010933 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.008367 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009486 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012396 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006786 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006791 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007668 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007130 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008365 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016532 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013376 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011298 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006762 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010933 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016532 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.006827 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008809 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013376 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008764 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010933 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.008367 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009486 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012396 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006786 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006791 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007668 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008365 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009738 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010392 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015105 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197200 Printed all double excitations greater than 0.006670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7816 % Double Excitation Contribution : 4.2184 % ||T1||/||T2|| : 4.7650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.686966 | | 7 2 | 1 1 | 17 | | 0.686966 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049501 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.064304 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049501 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.064304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195736 Printed all double excitations greater than 0.041077 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175267 4.769271 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175257 4.768985 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 -109.072357109201590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2155 % Double Excitation Contribution : 2.7845 % ||T1||/||T2|| : 5.9087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.690941 | | 7 2 | 1 1 | 17 | | 0.690941 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | -0.007245 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | 0.007245 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010231 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010215 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008874 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010231 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010215 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008874 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | -0.011297 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006761 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.025776 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014283 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | 0.013129 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | -0.010931 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | -0.010046 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007573 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.020027 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020414 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | -0.014021 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.006787 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.010931 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | -0.012394 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008365 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | 0.011778 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007619 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.025776 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014283 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | -0.013129 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | 0.010931 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | 0.012394 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008365 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | 0.010046 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007573 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | -0.011778 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007619 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | 0.011297 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006761 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.020027 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020414 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | 0.014021 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.006787 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.010931 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.012281 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | -0.008107 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | -0.021685 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | 0.009440 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012612 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | 0.021685 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012612 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | -0.007085 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007362 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.006876 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | -0.009440 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | 0.007886 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | -0.007886 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.008570 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.008570 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | 0.022324 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | 0.022324 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014158 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | 0.014158 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | 0.007016 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.007721 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.012281 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | 0.008107 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | 0.009440 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | 0.009440 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | 0.021685 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012612 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | 0.021685 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012612 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.007085 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007362 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.006876 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | -0.022324 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | -0.007886 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.008570 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | -0.007886 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.008570 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | 0.022324 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | 0.014158 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014158 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | -0.007016 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.007721 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | 0.011297 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006761 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | 0.006882 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | -0.010931 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.009835 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010464 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008761 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | 0.015102 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008808 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.010931 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | -0.008327 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.009449 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | 0.012394 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.006782 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | -0.006786 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007666 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | 0.007130 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | 0.008365 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016595 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | 0.013370 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | 0.011297 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006761 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.010931 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016595 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | -0.006882 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008808 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | -0.013370 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008761 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | 0.010931 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | 0.008327 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.009449 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | 0.012394 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.006782 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | 0.006786 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007666 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | 0.008365 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.009835 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010464 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | -0.015102 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | -0.007130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.197196 Printed all double excitations greater than 0.006675 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.715685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1218940865 3.3169068216 2 0.1509149144 4.1066037198 3 0.6255616953 17.0223996369 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.125720005810223 @@ 8 2 -109.096699177903943 @@ 8 3 -108.622052397078789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3033 % Double Excitation Contribution (+/-): 0.1135 % / 0.5832 % ||T1||/||T2|| : 11.9389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.696617 | | 7 2 | 1 1 | 17 | | 0.696617 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003380 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003380 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.003893 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.003893 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005914 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005505 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004894 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005914 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005505 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004894 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005142 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004996 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003704 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005728 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003934 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012383 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007408 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006644 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005142 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004996 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003704 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005728 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003934 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005870 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012383 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004386 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007408 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004061 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006644 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006234 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004073 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011299 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004392 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003864 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003649 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006471 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004931 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004277 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003626 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003865 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003698 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004636 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003906 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014165 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003977 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004253 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003907 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005652 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003423 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004204 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003534 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005279 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006828 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003528 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005139 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003448 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011248 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007056 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003584 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003680 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006234 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004073 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003649 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004636 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004931 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004277 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011299 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006471 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003865 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003698 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003626 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004392 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003864 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011248 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004253 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005652 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003423 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003907 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004204 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003448 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005279 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006828 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003528 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003534 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005139 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007056 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003906 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014165 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003977 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003584 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003680 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005477 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005789 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003522 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003473 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007259 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004324 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005760 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003730 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.005072 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006364 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003564 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003531 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003950 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003637 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004204 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005220 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004142 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003966 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005477 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005789 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003522 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004061 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005760 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005220 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004142 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004324 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003966 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003730 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.005072 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006364 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003564 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003531 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003950 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004204 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005870 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004386 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003473 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007259 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199302 Printed all double excitations greater than 0.003339 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8067 % Double Excitation Contribution (+/-): 0.1337 % / 1.0596 % ||T1||/||T2|| : 9.0995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.696779 | | 7 2 | 1 1 | 17 | | -0.696779 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.027013 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.033689 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.027013 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.033689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198803 Printed all double excitations greater than 0.021848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7174 % Double Excitation Contribution (+/-): 0.7823 % / 96.5003 % ||T1||/||T2|| : 0.1671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.049397 | | 6 3 | 2 1 | 34 | | -0.048081 | | 7 2 | 2 1 | 18 | | -0.048081 | | 8 1 | 1 2 | 9 | | -0.129593 | | 8 1 | 2 2 | 10 | | 0.047658 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.673252 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.673253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.032969 Printed all double excitations greater than 0.197264 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= 0.625562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124929 3.399497 2 0.154228 4.196765 3 0.629993 17.142993 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= 0.629993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124797 3.395886 2 0.154086 4.192886 3 0.629782 17.137252 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= 0.629782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124803 3.396059 2 0.154093 4.193071 3 0.629792 17.137514 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.617822017191301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3014 % Double Excitation Contribution (+/-): 0.1123 % / 0.5863 % ||T1||/||T2|| : 11.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.696461 | | 7 2 | 1 1 | 17 | | 0.696461 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003400 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003400 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.003919 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.003919 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.005954 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005537 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004925 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.005954 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005537 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004925 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005385 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005195 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003842 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005738 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003940 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012564 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007575 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006764 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005385 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005195 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003842 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005738 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003940 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005715 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012564 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004324 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007575 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003994 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006764 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006238 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004076 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011281 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004389 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003853 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003655 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006471 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004931 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004279 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003626 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003863 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003674 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004626 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003724 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014129 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003973 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004282 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003919 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005672 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003446 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004218 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003535 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.005099 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006793 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003527 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005132 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003448 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011229 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007054 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003588 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003681 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006238 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004076 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003655 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004626 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004931 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004279 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011281 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006471 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003863 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003674 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003626 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004389 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003853 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011229 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004282 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005672 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003446 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003919 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004218 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003448 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.005099 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006793 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003527 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003535 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005132 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007054 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003724 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014129 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003973 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003588 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003681 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005471 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005784 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003522 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.003671 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007237 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004308 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005754 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003589 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004951 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006357 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003542 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003511 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003937 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003640 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004203 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004933 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004343 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003956 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005471 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005784 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003522 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003994 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005754 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004933 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004343 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004308 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003956 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003589 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004951 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006357 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003542 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003511 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003937 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004203 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005715 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004324 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.003671 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007237 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199300 Printed all double excitations greater than 0.003343 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8096 % Double Excitation Contribution (+/-): 0.1326 % / 1.0578 % ||T1||/||T2|| : 9.1107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.696649 | | 7 2 | 1 1 | 17 | | -0.696649 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.026672 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.033456 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.026672 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.033456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.198806 Printed all double excitations greater than 0.021821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8144 % Double Excitation Contribution (+/-): 0.7760 % / 96.4095 % ||T1||/||T2|| : 0.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.050488 | | 6 3 | 2 1 | 34 | | -0.050304 | | 7 2 | 2 1 | 18 | | -0.050304 | | 8 1 | 1 2 | 9 | | -0.131098 | | 8 1 | 2 2 | 10 | | 0.047838 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672730 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.033552 Printed all double excitations greater than 0.197165 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= 0.154093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135383 3.683967 2 0.165921 4.514934 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= 0.165921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135199 3.678945 2 0.165701 4.508961 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= 0.165701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135202 3.679038 2 0.165705 4.509064 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 -109.081909037396358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2972 % Double Excitation Contribution (+/-): 0.1083 % / 0.5946 % ||T1||/||T2|| : 11.8863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.695917 | | 7 2 | 1 1 | 17 | | 0.695917 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003480 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003480 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.003994 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.003994 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006086 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005640 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005030 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006086 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005640 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005030 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.006133 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005798 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004261 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005750 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003948 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013079 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008062 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007123 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.006133 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005798 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004261 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005750 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003948 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005159 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013079 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004113 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008062 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003741 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007123 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006238 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004084 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011189 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004364 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003791 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003670 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006463 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003359 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004923 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004284 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003619 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003841 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003580 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004575 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013957 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003945 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004365 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003946 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005735 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003518 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004252 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003532 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004463 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006650 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003512 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005092 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003440 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011132 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007039 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003594 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003679 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006238 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004084 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003670 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004575 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003359 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004923 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004284 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011189 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006463 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003841 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003580 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003619 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004364 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003791 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011132 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004365 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005735 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003518 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003946 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004252 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003440 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004463 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006650 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003512 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003532 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005092 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007039 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013957 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003945 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003594 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003679 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005439 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005752 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003517 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004204 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004275 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007130 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004240 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005735 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004518 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006316 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003452 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003431 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003883 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003639 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004194 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004006 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004952 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003896 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005439 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005752 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003517 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003741 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005735 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004006 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004952 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004240 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003896 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004518 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006316 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003452 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003431 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003883 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004194 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005159 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004204 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004113 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004275 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007130 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003353 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8252 % Double Excitation Contribution (+/-): 0.1286 % / 1.0462 % ||T1||/||T2|| : 9.1718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.696208 | | 7 2 | 1 1 | 17 | | -0.696208 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.025356 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.032524 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.025356 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | 0.032524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198822 Printed all double excitations greater than 0.021678 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135681 3.692073 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.135681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135674 3.691876 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 -109.111940132659939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2969 % Double Excitation Contribution (+/-): 0.1082 % / 0.5949 % ||T1||/||T2|| : 11.8843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.695897 | | 7 2 | 1 1 | 17 | | 0.695897 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003484 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003484 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004000 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004000 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | -0.006093 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | -0.005649 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.005034 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | -0.006093 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | -0.005649 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.005034 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.006159 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005828 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004278 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005747 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003947 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013096 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008086 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007138 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.006159 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005828 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004278 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005747 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003947 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005139 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013096 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004110 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008086 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003727 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007138 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006238 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.004084 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011187 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004362 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003788 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003671 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | 0.006463 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003360 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004922 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | -0.004284 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003618 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003839 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003578 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004574 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.013948 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003943 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004370 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003944 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | 0.005742 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003522 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004250 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003532 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004441 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006643 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.003511 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005091 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003439 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011130 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.007039 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003595 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003678 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006238 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.004084 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003671 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004574 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003360 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004922 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | -0.004284 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011187 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | 0.006463 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003839 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003578 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003618 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004362 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003788 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011130 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004370 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | 0.005742 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003522 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003944 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004250 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003439 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004441 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006643 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.003511 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003532 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005091 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.007039 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.013948 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003943 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003595 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003678 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005437 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005750 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | -0.003517 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004235 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004299 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007120 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004236 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005735 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004502 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006314 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003449 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003427 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003881 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003639 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004193 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.003973 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004976 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003889 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005437 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005750 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | 0.003517 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003727 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005735 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.003973 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004976 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004236 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003889 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004502 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006314 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003449 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003427 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003881 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004193 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005139 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004235 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004110 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004299 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007120 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199296 Printed all double excitations greater than 0.003354 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7251904748 Total MP2 energy: -109.2751385401 Total CC2 energy: -109.3074635567 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5425902 | 14.76463 | 119084.779 | 92.69 | | ^1Ag | 2 | 0.6435927 | 17.51305 | 141252.261 | 92.92 | | ^1Ag | 3 | 0.6505750 | 17.70305 | 142784.702 | 90.35 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5202510 | 14.15675 | 114181.904 | 97.37 | | ^3Ag | 2 | 0.6127303 | 16.67324 | 134478.755 | 97.17 | | ^3Ag | 3 | 0.6411901 | 17.44767 | 140724.960 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4577589 | 12.45625 | 100466.468 | 82.91 | | ^1B3u | 2 | 0.5718400 | 15.56056 | 125504.378 | 95.87 | | ^1B3u | 3 | 0.6266188 | 17.05117 | 137526.937 | 92.97 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3888254 | 10.58048 | 85337.321 | 96.35 | | ^3B3u | 2 | 0.5539331 | 15.07329 | 121574.270 | 98.73 | | ^3B3u | 3 | 0.6189674 | 16.84296 | 135847.640 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4577589 | 12.45625 | 100466.468 | 82.91 | | ^1B2u | 2 | 0.5718400 | 15.56056 | 125504.378 | 95.87 | | ^1B2u | 3 | 0.6266188 | 17.05117 | 137526.937 | 92.97 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3888254 | 10.58048 | 85337.321 | 96.35 | | ^3B2u | 2 | 0.5539331 | 15.07329 | 121574.270 | 98.73 | | ^3B2u | 3 | 0.6189674 | 16.84296 | 135847.640 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6435918 | 17.51302 | 141252.080 | 90.42 | | ^1B1g | 2 | 0.6502167 | 17.69330 | 142706.063 | 91.33 | | ^1B1g | 3 | 0.9551387 | 25.99065 | 209628.719 | 25.57 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6411907 | 17.44769 | 140725.082 | 97.68 | | ^3B1g | 2 | 0.6499477 | 17.68598 | 142647.041 | 97.27 | | ^3B1g | 3 | 0.9552620 | 25.99400 | 209655.771 | 71.97 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2700532 | 7.34852 | 59269.827 | 97.04 | | ^1B1u | 2 | 0.3798443 | 10.33609 | 83366.185 | 96.26 | | ^1B1u | 3 | 0.5289020 | 14.39215 | 116080.565 | 93.45 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1583356 | 4.30853 | 34750.642 | 99.34 | | ^3B1u | 2 | 0.2024866 | 5.50994 | 44440.681 | 99.30 | | ^3B1u | 3 | 0.4229214 | 11.50828 | 92820.513 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2369245 | 6.44704 | 51998.923 | 93.93 | | ^1B2g | 2 | 0.4967109 | 13.51619 | 109015.439 | 97.16 | | ^1B2g | 3 | 0.6619139 | 18.01159 | 145273.314 | 94.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2017698 | 5.49044 | 44283.362 | 98.34 | | ^3B2g | 2 | 0.4532167 | 12.33265 | 99469.562 | 99.24 | | ^3B2g | 3 | 0.6523458 | 17.75123 | 143173.350 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2369245 | 6.44704 | 51998.923 | 93.93 | | ^1B3g | 2 | 0.4967109 | 13.51619 | 109015.439 | 97.16 | | ^1B3g | 3 | 0.6619139 | 18.01159 | 145273.314 | 94.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2017698 | 5.49044 | 44283.362 | 98.34 | | ^3B3g | 2 | 0.4532167 | 12.33265 | 99469.562 | 99.24 | | ^3B3g | 3 | 0.6523458 | 17.75123 | 143173.350 | 98.02 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2425420 | 6.59990 | 53231.809 | 97.52 | | ^1Au | 2 | 0.2700533 | 7.34852 | 59269.843 | 97.04 | | ^1Au | 3 | 0.7570852 | 20.60134 | 166160.989 | 94.12 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2024858 | 5.50992 | 44440.506 | 99.30 | | ^3Au | 2 | 0.2401411 | 6.53457 | 52704.883 | 99.09 | | ^3Au | 3 | 0.7533214 | 20.49892 | 165334.940 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7648733729 2 ^1Ag -108.6638708954 3 ^1Ag -108.6568885814 1 ^3Ag -108.7872125196 2 ^3Ag -108.6947332581 3 ^3Ag -108.6662734539 1 ^1B3u -108.8497046418 2 ^1B3u -108.7356235294 3 ^1B3u -108.6808447180 1 ^3B3u -108.9186381069 2 ^3B3u -108.7535304213 3 ^3B3u -108.6884961609 1 ^1B2u -108.8497046418 2 ^1B2u -108.7356235294 3 ^1B2u -108.6808447180 1 ^3B2u -108.9186381069 2 ^3B2u -108.7535304213 3 ^3B2u -108.6884961609 1 ^1B1g -108.6638717199 2 ^1B1g -108.6572468834 3 ^1B1g -108.3523248237 1 ^3B1g -108.6662729005 2 ^3B1g -108.6575158096 3 ^3B1g -108.3522015678 1 ^1B1u -109.0374103511 2 ^1B1u -108.9276192675 3 ^1B1u -108.7785615816 1 ^3B1u -109.1491279784 2 ^3B1u -109.1049769156 3 ^3B1u -108.8845421756 1 ^1B2g -109.0705390295 2 ^1B2g -108.8107526663 3 ^1B2g -108.6455496269 1 ^3B2g -109.1056937136 2 ^3B2g -108.8542468807 3 ^3B2g -108.6551177688 1 ^1B3g -109.0705390295 2 ^1B3g -108.8107526663 3 ^1B3g -108.6455496269 1 ^3B3g -109.1056937136 2 ^3B3g -108.8542468807 3 ^3B3g -108.6551177688 1 ^1Au -109.0649215858 2 ^1Au -109.0374102781 3 ^1Au -108.5503783773 1 ^3Au -109.1049777108 2 ^3Au -109.0673224368 3 ^3Au -108.5541421345 Total SCF energy: -108.7251904748 Total RSTAR energy: -109.3074635567 Total CCSD energy: -109.2017467934 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3528747 | 9.60221 | 77447.037 | 1.46 | | ^1Ag | 2 | 0.4869962 | 13.25184 | 106883.318 | 19.11 | | ^1Ag | 3 | 0.4927880 | 13.40944 | 108154.472 | 1.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3514988 | 9.56477 | 77145.068 | 0.40 | | ^3Ag | 2 | 0.5294712 | 14.40764 | 116205.496 | 98.33 | | ^3Ag | 3 | 0.5306178 | 14.43885 | 116457.149 | 36.61 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4082511 | 11.10908 | 89600.765 | 46.18 | | ^1B3u | 2 | 0.5233473 | 14.24100 | 114861.446 | 39.48 | | ^1B3u | 3 | 0.5372410 | 14.61907 | 117910.773 | 88.76 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3742926 | 10.18502 | 82147.732 | 94.60 | | ^3B3u | 2 | 0.4168908 | 11.34417 | 91496.947 | 5.16 | | ^3B3u | 3 | 0.4788223 | 13.02942 | 105089.339 | 21.16 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4082511 | 11.10908 | 89600.765 | 46.18 | | ^1B2u | 2 | 0.5233473 | 14.24100 | 114861.446 | 39.48 | | ^1B2u | 3 | 0.5372410 | 14.61907 | 117910.773 | 88.76 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3742926 | 10.18502 | 82147.732 | 94.60 | | ^3B2u | 2 | 0.4168908 | 11.34417 | 91496.947 | 5.16 | | ^3B2u | 3 | 0.4788223 | 13.02942 | 105089.339 | 21.16 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4132787 | 11.24588 | 90704.183 | 0.03 | | ^1B1g | 2 | 0.4869962 | 13.25184 | 106883.314 | 11.35 | | ^1B1g | 3 | 0.4927878 | 13.40944 | 108154.428 | 0.63 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3514988 | 9.56477 | 77145.066 | 0.40 | | ^3B1g | 2 | 0.4105376 | 11.17130 | 90102.598 | 1.78 | | ^3B1g | 3 | 0.5088410 | 13.84627 | 111677.687 | 28.61 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2100575 | 5.71595 | 46102.281 | 95.41 | | ^1B1u | 2 | 0.3535873 | 9.62160 | 77603.439 | 95.70 | | ^1B1u | 3 | 0.5519704 | 15.01988 | 121143.506 | 94.12 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0796914 | 2.16851 | 17490.233 | 99.40 | | ^3B1u | 2 | 0.1393281 | 3.79131 | 30578.992 | 99.30 | | ^3B1u | 3 | 0.3950517 | 10.74990 | 86703.824 | 98.72 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2111148 | 5.74473 | 46334.337 | 94.46 | | ^1B2g | 2 | 0.4414332 | 12.01201 | 96883.392 | 95.82 | | ^1B2g | 3 | 0.6271623 | 17.06595 | 137646.203 | 91.34 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1681650 | 4.57600 | 36907.948 | 98.75 | | ^3B2g | 2 | 0.3953780 | 10.75878 | 86775.442 | 99.05 | | ^3B2g | 3 | 0.6210353 | 16.89923 | 136301.498 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2111148 | 5.74473 | 46334.337 | 94.46 | | ^1B3g | 2 | 0.4414332 | 12.01201 | 96883.392 | 95.82 | | ^1B3g | 3 | 0.6271623 | 17.06595 | 137646.203 | 91.34 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1681650 | 4.57600 | 36907.948 | 98.75 | | ^3B3g | 2 | 0.3953780 | 10.75878 | 86775.442 | 99.05 | | ^3B3g | 3 | 0.6210353 | 16.89923 | 136301.498 | 97.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1882263 | 5.12190 | 41310.902 | 96.82 | | ^1Au | 2 | 0.2100577 | 5.71596 | 46102.340 | 95.41 | | ^1Au | 3 | 0.7158342 | 19.47884 | 157107.447 | 87.81 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1393275 | 3.79130 | 30578.858 | 99.30 | | ^3Au | 2 | 0.1766710 | 4.80746 | 38774.806 | 98.88 | | ^3Au | 3 | 0.7156846 | 19.47477 | 157074.622 | 96.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8488721266 2 ^1Ag -108.7147505570 3 ^1Ag -108.7089587533 1 ^3Ag -108.8502479990 2 ^3Ag -108.6722755923 3 ^3Ag -108.6711289728 1 ^1B3u -108.7934956661 2 ^1B3u -108.6783995331 3 ^1B3u -108.6645057754 1 ^3B3u -108.8274541807 2 ^3B3u -108.7848560236 3 ^3B3u -108.7229245301 1 ^1B2u -108.7934956661 2 ^1B2u -108.6783995331 3 ^1B2u -108.6645057754 1 ^3B2u -108.8274541807 2 ^3B2u -108.7848560236 3 ^3B2u -108.7229245301 1 ^1B1g -108.7884681235 2 ^1B1g -108.7147505791 3 ^1B1g -108.7089589572 1 ^3B1g -108.8502480048 2 ^3B1g -108.7912091437 3 ^3B1g -108.6929058070 1 ^1B1u -108.9916893432 2 ^1B1u -108.8481595072 3 ^1B1u -108.6497763617 1 ^3B1u -109.1220554295 2 ^3B1u -109.0624186520 3 ^3B1u -108.8066951006 1 ^1B2g -108.9906320176 2 ^1B2g -108.7603135746 3 ^1B2g -108.5745845402 1 ^3B2g -109.0335818058 2 ^3B2g -108.8063687836 3 ^3B2g -108.5807114695 1 ^1B3g -108.9906320176 2 ^1B3g -108.7603135746 3 ^1B3g -108.5745845402 1 ^3B3g -109.0335818058 2 ^3B3g -108.8063687836 3 ^3B3g -108.5807114695 1 ^1Au -109.0135204731 2 ^1Au -108.9916890743 3 ^1Au -108.4859125886 1 ^3Au -109.0624192612 2 ^3Au -109.0250757776 3 ^3Au -108.4860621510 Total SCF energy: -108.7251904748 Total RSTAR energy: -109.2017467934 Total CC3 energy: -109.2476140923 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2781888 | 7.56990 | 61055.388 | 0.98 | | ^1Ag | 2 | 0.4040928 | 10.99592 | 88688.122 | 0.33 | | ^1Ag | 3 | 0.4167763 | 11.34106 | 91471.827 | 6.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2805097 | 7.63306 | 61564.765 | 0.32 | | ^3Ag | 2 | 0.4425685 | 12.04290 | 97132.552 | 8.02 | | ^3Ag | 3 | 0.4455690 | 12.12455 | 97791.096 | 4.40 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3377608 | 9.19094 | 74129.922 | 17.33 | | ^1B3u | 2 | 0.4407873 | 11.99443 | 96741.619 | 6.58 | | ^1B3u | 3 | 0.4876481 | 13.26958 | 107026.387 | 65.99 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3207636 | 8.72842 | 70399.470 | 6.92 | | ^3B3u | 2 | 0.3414179 | 9.29045 | 74932.566 | 58.22 | | ^3B3u | 3 | 0.3991827 | 10.86232 | 87610.486 | 79.44 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3377608 | 9.19094 | 74129.922 | 17.33 | | ^1B2u | 2 | 0.4407873 | 11.99443 | 96741.619 | 6.58 | | ^1B2u | 3 | 0.4876481 | 13.26958 | 107026.387 | 65.99 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3207636 | 8.72842 | 70399.470 | 6.92 | | ^3B2u | 2 | 0.3414179 | 9.29045 | 74932.566 | 58.22 | | ^3B2u | 3 | 0.3991827 | 10.86232 | 87610.486 | 79.44 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3445455 | 9.37556 | 75619.003 | 0.03 | | ^1B1g | 2 | 0.4040919 | 10.99590 | 88687.925 | 0.18 | | ^1B1g | 3 | 0.4167709 | 11.34091 | 91470.639 | 3.87 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2805084 | 7.63302 | 61564.485 | 0.32 | | ^3B1g | 2 | 0.3315801 | 9.02275 | 72773.420 | 1.04 | | ^3B1g | 3 | 0.4249021 | 11.56217 | 93255.221 | 5.30 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1946582 | 5.29692 | 42722.536 | 95.78 | | ^1B1u | 2 | 0.2919947 | 7.94558 | 64085.423 | 96.20 | | ^1B1u | 3 | 0.5068669 | 13.79255 | 111244.418 | 92.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0852817 | 2.32063 | 18717.171 | 99.34 | | ^3B1u | 2 | 0.1356789 | 3.69201 | 29778.078 | 99.30 | | ^3B1u | 3 | 0.3878611 | 10.55424 | 85125.673 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2036396 | 5.54131 | 44693.722 | 93.73 | | ^1B2g | 2 | 0.4221538 | 11.48739 | 92652.055 | 94.94 | | ^1B2g | 3 | 0.5749619 | 15.64551 | 126189.557 | 34.47 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1632676 | 4.44274 | 35833.088 | 98.60 | | ^3B2g | 2 | 0.3824892 | 10.40806 | 83946.672 | 98.87 | | ^3B2g | 3 | 0.5581949 | 15.18925 | 122509.609 | 18.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2036396 | 5.54131 | 44693.722 | 93.73 | | ^1B3g | 2 | 0.4221538 | 11.48739 | 92652.055 | 94.94 | | ^1B3g | 3 | 0.5749619 | 15.64551 | 126189.557 | 34.47 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1632676 | 4.44274 | 35833.088 | 98.60 | | ^3B3g | 2 | 0.3824892 | 10.40806 | 83946.672 | 98.87 | | ^3B3g | 3 | 0.5581949 | 15.18925 | 122509.609 | 18.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1752570 | 4.76899 | 38464.461 | 97.22 | | ^1Au | 2 | 0.1946580 | 5.29691 | 42722.492 | 95.78 | | ^1Au | 3 | 0.6814823 | 18.54408 | 149568.070 | 80.32 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1356740 | 3.69188 | 29776.992 | 99.30 | | ^3Au | 2 | 0.1657051 | 4.50906 | 36368.056 | 98.83 | | ^3Au | 3 | 0.6297921 | 17.13751 | 138223.382 | 2.81 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9694252726 2 ^1Ag -108.8435212737 3 ^1Ag -108.8308377784 1 ^3Ag -108.9671043824 2 ^3Ag -108.8050456196 3 ^3Ag -108.8020450724 1 ^1B3u -108.9098533134 2 ^1B3u -108.8068268408 3 ^1B3u -108.7599659857 1 ^3B3u -108.9268505019 2 ^3B3u -108.9061961990 3 ^3B3u -108.8484313438 1 ^1B2u -108.9098533134 2 ^1B2u -108.8068268408 3 ^1B2u -108.7599659857 1 ^3B2u -108.9268505019 2 ^3B2u -108.9061961990 3 ^3B2u -108.8484313438 1 ^1B1g -108.9030685595 2 ^1B1g -108.8435221697 3 ^1B1g -108.8308431915 1 ^3B1g -108.9671056583 2 ^3B1g -108.9160339917 3 ^3B1g -108.8227120373 1 ^1B1u -109.0529558931 2 ^1B1u -108.9556194187 3 ^1B1u -108.7407472233 1 ^3B1u -109.1623323877 2 ^3B1u -109.1119351866 3 ^3B1u -108.8597529828 1 ^1B2g -109.0439745076 2 ^1B2g -108.8254602657 3 ^1B2g -108.6726521583 1 ^3B2g -109.0843465286 2 ^3B2g -108.8651249076 3 ^3B2g -108.6894192378 1 ^1B3g -109.0439745076 2 ^1B3g -108.8254602657 3 ^1B3g -108.6726521583 1 ^3B3g -109.0843465286 2 ^3B3g -108.8651249076 3 ^3B3g -108.6894192378 1 ^1Au -109.0723571092 2 ^1Au -109.0529560961 3 ^1Au -108.5661318138 1 ^3Au -109.1119401327 2 ^3Au -109.0819090374 3 ^3Au -108.6178220172 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 63815.678 19522.741 Date and time (Linux) : Thu Jan 23 05:09:03 2020 Host name : nazare080.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 43 minutes 39 seconds Total wall time used in DALTON: 5 hours 25 minutes 24 seconds Date and time (Linux) : Thu Jan 23 05:09:03 2020 Host name : nazare080.cluster