************************************************************************ *************** 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 23:43:07 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 2.500 ******************************************************************* *********** 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 1.25000000 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 1.2500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.2500000000 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: 1.322943 0.000000 Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.322943 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 12.253938 0.000000 1.000000 0.000000 IC 12.253938 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 41242.17 MHz ( 1.375691 cm-1) @ Nuclear repulsion energy : 19.600000000000 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 2.38 seconds Total CPU time used in HERMIT: 2.57 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 -15.678883 -1.278400 -0.515244 Huckel EHT eigenvalues for symmetry : 2 -0.611212 Huckel EHT eigenvalues for symmetry : 3 -0.611212 Huckel EHT eigenvalues for symmetry : 5 -15.679149 -0.838869 -0.287055 Huckel EHT eigenvalues for symmetry : 6 -0.406188 Huckel EHT eigenvalues for symmetry : 7 -0.406188 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 23:43:08 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 0.19 seconds WALL time used in FORMSUP is 0.19 seconds @ 1 -108.652156841 2.29D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013331 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.849103204 4.10D-01 -1.97D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.007484 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.856637490 8.75D-02 -7.53D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010385 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.857305933 1.89D-02 -6.68D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009741 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.857342100 3.58D-03 -3.62D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009902 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.857343632 4.45D-04 -1.53D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009875 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.857343651 3.60D-05 -1.90D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009878 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.857343651 5.61D-06 -1.26D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.009878 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.857343651 7.93D-07 -3.78D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.857343650790 7.93D-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 -15.75161117 -1.32240363 -0.60867446 0.27206398 0.40208691 0.76859451 1.11688124 1.25861893 1.64253395 2.47147905 2.87375902 2.93898836 3.01446968 3.29192404 4.24391274 6.58761890 6.68602484 7.05614185 7.15085274 8.77237408 8.78855088 8.90410399 9.19780237 2 B3u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163 2.54876137 3.14787821 3.43334216 6.76415103 6.99842513 8.65118397 8.71354821 9.18213105 9.63383229 10.97658637 25.91081101 3 B2u -0.53425622 0.36881370 0.96269644 1.36310251 2.49466163 2.54876137 3.14787821 3.43334216 6.76415103 6.99842513 8.65118397 8.71354821 9.18213105 9.63383229 10.97658637 25.91081101 4 B1g 0.76859451 2.47147905 2.93898836 6.68602484 7.05614185 8.78855088 8.90410399 10.50390320 5 B1u -15.75032837 -0.84699068 0.27389563 0.51569707 0.63804156 1.08299382 1.22046631 1.45729360 2.74706070 3.05453261 3.08525995 3.15504892 3.41839493 4.80428575 5.25625984 6.81970397 7.19913873 7.76208301 8.47041532 8.98495856 9.10644216 9.53936485 6 B2g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302 3.09066649 3.35302880 4.41081001 7.62755446 8.25745835 8.68145196 8.85008664 9.38329814 10.99257914 15.33711941 26.18858414 7 B3g 0.05868034 0.48086464 1.35132669 1.61557176 2.84403302 3.09066649 3.35302880 4.41081001 7.62755446 8.25745835 8.68145196 8.85008664 9.38329814 10.99257914 15.33711941 26.18858414 8 Au 1.08299382 3.08525995 3.41839493 7.19913873 8.47041532 9.10644216 9.53936485 11.31442794 E(LUMO) : 0.05868034 au (symmetry 7) - E(HOMO) : -0.53425622 au (symmetry 3) ------------------------------------------ gap : 0.59293657 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.535 0.281 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.857343650790 @ Nuclear repulsion: 19.600000000000 @ Electronic energy: -128.457343650790 @ Final gradient norm: 0.000000792874 Date and time (Linux) : Wed Jan 22 23:43:08 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 0.7089 -0.0083 0.0033 0.0902 0.0090 -0.0000 0.2075 2 N :s 0.0064 0.6345 0.2349 0.0901 0.0234 -0.0000 1.2296 3 N :s 0.0011 0.0079 -0.0200 -0.7884 -0.1544 0.0000 -1.9058 4 N :s -0.0056 -0.0406 0.0323 -0.2218 -0.1083 -0.0000 1.4307 5 N :s -0.0030 -0.0918 0.1699 3.1999 0.2863 -0.0000 3.6787 6 N :pz -0.0096 -0.2337 0.6822 -0.1317 0.1902 0.0000 -0.0110 7 N :pz 0.0054 0.0013 -0.0085 0.1250 -0.7599 0.0000 -0.4337 8 N :pz 0.0052 0.0397 -0.0358 -0.5774 3.4247 -0.0000 1.9718 9 N :pz 0.0023 0.0435 -0.0520 0.1369 -1.6912 0.0000 -0.8091 10 N :dxx -0.0006 0.0005 0.0013 -0.0306 -0.0048 0.0790 -0.0790 11 N :dyy -0.0006 0.0005 0.0013 -0.0306 -0.0048 -0.0790 -0.0790 12 N :dzz -0.0009 0.0037 -0.0022 -0.0287 -0.0025 0.0000 -0.0322 13 N :dxx 0.0012 -0.0060 0.0012 -0.0478 0.0111 -0.3512 -0.0793 14 N :dyy 0.0012 -0.0060 0.0012 -0.0478 0.0111 0.3512 -0.0793 15 N :dzz 0.0029 0.0087 -0.0160 -0.0745 -0.0729 -0.0000 -0.2892 16 N :dxx 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 0.3433 -1.3335 17 N :dyy 0.0003 -0.0007 -0.0094 -0.5851 -0.1428 -0.3433 -1.3335 18 N :dzz 0.0004 0.0108 -0.0209 -0.5953 -0.0564 0.0000 -0.8876 19 N :fxxz -0.0002 -0.0001 0.0001 0.0044 -0.0214 -0.0014 -0.0092 20 N :fyyz -0.0002 -0.0001 0.0001 0.0044 -0.0214 0.0014 -0.0092 21 N :fzzz -0.0003 -0.0013 0.0010 0.0039 -0.0181 0.0000 -0.0076 22 N :fxxz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 0.0001 -0.2027 23 N :fyyz -0.0001 -0.0002 -0.0013 0.0553 -0.3642 -0.0001 -0.2027 24 N :fzzz -0.0003 -0.0038 0.0016 0.0631 -0.3756 0.0000 -0.2232 25 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 0.0333 -0.0252 26 N :g500 -0.0003 0.0009 -0.0001 -0.0185 -0.0041 0.0000 -0.0504 27 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 0.0333 -0.0414 28 N :g500 -0.0001 0.0004 -0.0001 -0.0092 -0.0021 -0.0333 -0.0252 29 N :g500 -0.0005 0.0005 0.0003 -0.0176 -0.0059 -0.0333 -0.0414 Orbital 8 9 10 11 12 13 1 N :s -0.1096 0.0621 0.0000 0.2613 -0.0000 0.3224 2 N :s -0.6787 0.3105 0.0000 0.7323 -0.0000 0.6574 3 N :s 0.8018 -0.6229 -0.0000 -3.5691 0.0000 -3.8679 4 N :s -1.5440 2.4180 -0.0000 5.0264 0.0000 6.6874 5 N :s -0.8904 -0.3171 -0.0000 2.5108 0.0000 1.7947 6 N :pz -0.4690 -0.4451 -0.0000 -0.1907 0.0000 -0.0426 7 N :pz -1.3810 -2.3102 -0.0000 -0.5729 0.0000 0.5117 8 N :pz 6.2630 8.9403 0.0000 3.0828 -0.0000 -2.6967 9 N :pz -1.3240 -0.2077 -0.0000 -0.6711 0.0000 0.5536 10 N :dxx 0.0085 0.0164 -0.0687 -0.1387 0.1780 -0.1022 11 N :dyy 0.0085 0.0164 0.0687 -0.1387 -0.1780 -0.1022 12 N :dzz 0.0750 -0.0992 -0.0000 -0.0298 0.0000 -0.1834 13 N :dxx 0.1516 -0.2216 0.4408 0.0926 -1.2322 -0.5486 14 N :dyy 0.1516 -0.2216 -0.4408 0.0926 1.2322 -0.5486 15 N :dzz -0.1637 0.3089 0.0000 -1.0931 -0.0000 0.2779 16 N :dxx 0.1794 0.1431 -0.1461 -1.2676 0.2555 -0.7903 17 N :dyy 0.1794 0.1431 0.1461 -1.2676 -0.2555 -0.7903 18 N :dzz 0.9774 -0.9788 0.0000 -0.5955 0.0000 -1.4475 19 N :fxxz -0.0384 -0.0516 0.0289 -0.0196 0.0125 0.0268 20 N :fyyz -0.0384 -0.0516 -0.0289 -0.0196 -0.0125 0.0268 21 N :fzzz -0.0280 -0.0609 -0.0000 0.0023 0.0000 0.0087 22 N :fxxz -0.6399 -1.0683 -0.3017 -0.3657 -0.1113 0.3132 23 N :fyyz -0.6399 -1.0683 0.3017 -0.3657 0.1113 0.3132 24 N :fzzz -0.7025 -1.0627 -0.0000 -0.3936 0.0000 0.4202 25 N :g500 0.0019 0.0086 -0.0322 -0.0518 0.0859 -0.0278 26 N :g500 0.0037 0.0171 -0.0000 -0.1036 0.0000 -0.0556 27 N :g500 0.0168 -0.0314 -0.0352 -0.0695 0.0781 -0.0867 28 N :g500 0.0019 0.0086 0.0322 -0.0518 -0.0859 -0.0278 29 N :g500 0.0168 -0.0314 0.0352 -0.0695 -0.0781 -0.0867 30 N :g500 0.0271 -0.0342 -0.0000 0.0068 0.0000 -0.0688 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214 2 N :px -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858 3 N :px -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510 4 N :px 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125 5 N :dxz -0.0051 0.0165 -0.1456 -0.0131 0.0000 -0.2604 -0.0417 6 N :dxz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606 7 N :dxz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099 8 N :fxxx 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766 9 N :fxyy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766 10 N :fxzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793 11 N :fxxx 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404 12 N :fxyy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404 13 N :fxzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534 14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222 15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222 16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190 Orbital 8 9 10 11 1 N :px 0.0502 0.0000 -0.7074 -4.0112 2 N :px 0.2540 -0.0000 0.0519 0.5424 3 N :px -0.7277 -0.0000 1.2174 5.2215 4 N :px -0.0184 -0.0000 0.1033 0.8089 5 N :dxz 0.1912 0.0000 -0.4640 0.3659 6 N :dxz -1.4519 -0.0000 2.2724 -1.3966 7 N :dxz 0.5209 0.0000 -0.2567 0.1140 8 N :fxxx -0.0043 -0.0008 -0.0418 0.1632 9 N :fxyy -0.0043 0.0025 -0.0418 0.1632 10 N :fxzz 0.0491 0.0000 0.2051 0.0003 11 N :fxxx 0.2386 -0.0118 -0.1128 -0.5299 12 N :fxyy 0.2386 0.0355 -0.1128 -0.5299 13 N :fxzz -0.3202 -0.0000 -0.1927 -0.4457 14 N :g500 0.0900 -0.1385 -0.0979 0.1389 15 N :g500 0.0900 0.4154 -0.0979 0.1389 16 N :g500 0.0653 0.0000 -0.3926 0.1453 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6203 -0.3160 -0.1418 -0.7781 0.0000 0.2778 -0.7214 2 N :py -0.0053 0.7968 0.2848 -2.3048 -0.0000 -0.0371 2.0858 3 N :py -0.0235 -3.4638 -1.2757 9.4195 -0.0000 0.2814 -9.1510 4 N :py 0.0097 1.1608 0.2172 -0.7951 -0.0000 -0.1220 0.8125 5 N :dyz -0.0051 0.0165 -0.1456 -0.0131 -0.0000 -0.2604 -0.0417 6 N :dyz -0.0122 -0.0534 0.6118 0.0754 0.0000 1.8203 0.3606 7 N :dyz -0.0304 0.0387 -0.7275 0.0482 -0.0000 -0.5132 -0.1099 8 N :fxxy 0.0004 0.0218 0.0059 -0.0568 -0.0466 -0.0103 0.0766 9 N :fyyy 0.0004 0.0218 0.0059 -0.0568 0.0155 -0.0103 0.0766 10 N :fyzz 0.0016 0.0191 0.0093 -0.0529 0.0000 0.0052 0.0793 11 N :fxxy 0.0014 0.3752 0.1291 -1.0620 0.4304 -0.0227 1.3404 12 N :fyyy 0.0014 0.3752 0.1291 -1.0620 -0.1435 -0.0227 1.3404 13 N :fyzz 0.0067 0.3723 0.1157 -1.0739 -0.0000 -0.2693 1.2534 14 N :g500 -0.0004 0.0061 -0.0572 -0.0070 -0.0060 -0.1207 -0.0222 15 N :g500 -0.0004 0.0061 -0.0572 -0.0070 0.0020 -0.1207 -0.0222 16 N :g500 -0.0013 0.0070 -0.0592 -0.0065 -0.0000 -0.1309 -0.0190 Orbital 8 9 10 11 1 N :py 0.0502 0.0000 -0.7074 -4.0112 2 N :py 0.2540 -0.0000 0.0519 0.5424 3 N :py -0.7277 -0.0000 1.2174 5.2215 4 N :py -0.0184 -0.0000 0.1033 0.8089 5 N :dyz 0.1912 0.0000 -0.4640 0.3659 6 N :dyz -1.4519 -0.0000 2.2724 -1.3966 7 N :dyz 0.5209 0.0000 -0.2567 0.1140 8 N :fxxy -0.0043 0.0025 -0.0418 0.1632 9 N :fyyy -0.0043 -0.0008 -0.0418 0.1632 10 N :fyzz 0.0491 0.0000 0.2051 0.0003 11 N :fxxy 0.2386 0.0355 -0.1128 -0.5299 12 N :fyyy 0.2386 -0.0118 -0.1128 -0.5299 13 N :fyzz -0.3202 -0.0000 -0.1927 -0.4457 14 N :g500 0.0900 0.4154 -0.0979 0.1389 15 N :g500 0.0900 -0.1385 -0.0979 0.1389 16 N :g500 0.0653 0.0000 -0.3926 0.1453 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1579 0.1374 -0.3561 -0.1085 0.0000 1.7557 1.7641 2 N :dxy -0.7023 -0.8815 2.4645 0.2901 -0.0000 -6.5747 -6.5263 3 N :dxy 0.6865 0.2922 -0.5110 0.0052 0.0000 0.5208 0.4832 4 N :fxyz -0.0029 -0.0577 -0.0249 -0.1103 -0.0000 -0.5950 0.5761 5 N :fxyz 0.0002 0.6033 0.2226 0.1218 0.0000 0.2224 -0.2608 6 N :g500 0.0666 0.0644 -0.1719 -0.1065 0.2030 0.6695 0.6439 7 N :g500 0.0666 0.0644 -0.1719 -0.1065 -0.2030 0.6695 0.6439 8 N :g500 0.0665 0.0705 -0.1563 0.3803 0.0000 0.6547 0.7288 Orbital 8 1 N :dxy -2.2679 2 N :dxy 13.8142 3 N :dxy -0.7258 4 N :fxyz -0.0105 5 N :fxyz 0.0336 6 N :g500 -1.5344 7 N :g500 -1.5344 8 N :g500 -1.5366 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0026 0.0380 -0.0907 0.0375 -0.0000 0.1605 2 N :s 0.0058 0.6727 -0.1444 -0.4430 -0.2384 -0.0000 0.8282 3 N :s 0.0014 0.0096 -0.0354 0.9071 -0.9728 0.0000 -0.6634 4 N :s -0.0041 0.0209 -0.9755 1.6060 -0.3520 0.0000 -3.1536 5 N :s -0.0038 0.0029 -3.4371 -10.9340 14.3569 -0.0000 0.0120 6 N :pz -0.0092 0.2646 0.1092 0.5167 0.5841 -0.0000 0.7221 7 N :pz 0.0060 -0.0017 -0.0769 0.1170 0.0105 0.0000 -0.4919 8 N :pz 0.0016 -0.0345 1.0266 -0.4736 -1.0129 -0.0000 4.4502 9 N :pz 0.0024 -0.0226 2.8192 2.7298 -5.3176 0.0000 1.5721 10 N :dxx -0.0006 0.0022 -0.0088 0.0282 -0.0273 0.0809 -0.0354 11 N :dyy -0.0006 0.0022 -0.0088 0.0282 -0.0273 -0.0809 -0.0354 12 N :dzz -0.0010 0.0017 -0.0278 0.0353 0.0080 0.0000 -0.0976 13 N :dxx 0.0012 -0.0009 -0.0218 0.0587 -0.0485 -0.3639 -0.0940 14 N :dyy 0.0012 -0.0009 -0.0218 0.0587 -0.0485 0.3639 -0.0940 15 N :dzz 0.0033 -0.0075 0.0913 0.0607 -0.1611 -0.0000 0.2108 16 N :dxx 0.0005 0.0050 -0.0299 0.9111 -1.0017 0.4997 -0.6178 17 N :dyy 0.0005 0.0050 -0.0299 0.9111 -1.0017 -0.4997 -0.6178 18 N :dzz 0.0009 0.0027 -0.6542 0.9880 0.0133 0.0000 -2.5124 22 N :fxxz 0.0001 0.0021 -0.0375 0.0365 0.0305 -0.0048 -0.2160 23 N :fyyz 0.0001 0.0021 -0.0375 0.0365 0.0305 0.0048 -0.2160 24 N :fzzz 0.0000 0.0019 0.0412 0.0348 -0.0933 0.0000 0.0016 25 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 0.0327 -0.0044 26 N :g500 -0.0002 0.0008 0.0007 0.0187 -0.0235 0.0000 -0.0087 27 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 0.0344 -0.0405 28 N :g500 -0.0001 0.0004 0.0004 0.0093 -0.0117 -0.0327 -0.0044 29 N :g500 -0.0004 0.0010 -0.0106 0.0193 -0.0069 -0.0344 -0.0405 30 N :g500 -0.0003 0.0007 -0.0185 0.0118 0.0135 0.0000 -0.0599 Orbital 8 9 10 11 12 1 N :s -0.1825 -0.0845 0.0457 0.0000 -0.4007 2 N :s -1.1679 -0.3553 0.1435 0.0000 -0.9197 3 N :s 2.8156 -1.9287 -1.6601 -0.0000 6.3393 4 N :s -2.8502 9.9002 -0.8837 -0.0000 -9.6321 5 N :s -17.4054 8.0924 4.8211 0.0000 -10.7400 6 N :pz 0.2851 0.7309 -0.0830 -0.0000 0.1229 7 N :pz -0.1678 2.8913 -4.2496 -0.0000 -0.5625 8 N :pz 2.9314 -17.8286 17.0819 0.0000 3.8630 9 N :pz 4.9940 -3.6175 -1.1509 0.0000 2.1799 10 N :dxx 0.0748 -0.0074 -0.0280 -0.1494 0.1699 11 N :dyy 0.0748 -0.0074 -0.0280 0.1494 0.1699 12 N :dzz 0.0158 0.1464 -0.0361 -0.0000 0.1658 13 N :dxx 0.1648 0.0043 -0.0797 1.1380 0.4523 14 N :dyy 0.1648 0.0043 -0.0797 -1.1380 0.4523 15 N :dzz 0.3851 -0.9414 -0.0597 0.0000 0.5279 16 N :dxx 2.2329 -0.5855 -1.2275 -0.3981 2.2339 17 N :dyy 2.2329 -0.5855 -1.2275 0.3981 2.2339 18 N :dzz 0.2025 3.3786 -2.0053 -0.0000 1.2200 19 N :fxxz -0.0020 0.0524 -0.1090 -0.0063 -0.0221 20 N :fyyz -0.0020 0.0524 -0.1090 0.0063 -0.0221 21 N :fzzz -0.0079 0.0422 -0.0636 -0.0000 -0.0181 22 N :fxxz -0.1258 1.1622 -1.4297 0.0610 -0.2956 23 N :fyyz -0.1258 1.1622 -1.4297 -0.0610 -0.2956 24 N :fzzz 0.0801 0.5609 -1.9459 -0.0000 -0.2516 25 N :g500 0.0308 -0.0242 -0.0161 -0.0692 0.0599 26 N :g500 0.0617 -0.0485 -0.0322 -0.0000 0.1198 27 N :g500 0.0311 0.0389 -0.0143 -0.0776 0.1139 28 N :g500 0.0308 -0.0242 -0.0161 0.0692 0.0599 29 N :g500 0.0311 0.0389 -0.0143 0.0776 0.1139 30 N :g500 -0.0144 0.1364 -0.0193 -0.0000 0.0497 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983 2 N :px 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266 3 N :px -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590 4 N :px 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583 5 N :dxz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784 6 N :dxz 0.0189 -0.0863 -0.5066 0.3764 0.0000 1.2439 0.7640 7 N :dxz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763 8 N :fxxx 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777 9 N :fxyy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777 10 N :fxzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177 11 N :fxxx 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352 12 N :fxyy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352 13 N :fxzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624 14 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306 15 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306 16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623 Orbital 8 9 10 1 N :px -0.1394 0.0000 -1.6569 2 N :px -0.4703 0.0000 0.4512 3 N :px 2.5748 -0.0000 0.7632 4 N :px 0.3285 0.0000 -0.1190 5 N :dxz -0.0938 0.0000 0.8912 6 N :dxz -0.3423 0.0000 -2.7808 7 N :dxz -1.5001 0.0000 1.3851 8 N :fxxx 0.0086 0.0156 0.0170 9 N :fxyy 0.0086 -0.0468 0.0170 10 N :fxzz -0.0689 -0.0000 0.2001 11 N :fxxx -0.2938 0.0083 -0.0465 12 N :fxyy -0.2938 -0.0248 -0.0465 13 N :fxzz 0.8725 0.0000 -0.7523 14 N :g500 -0.0549 -0.1509 0.1436 15 N :g500 -0.0549 0.4526 0.1436 16 N :g500 -0.0522 -0.0000 0.5481 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6596 0.4450 -0.5332 -0.5194 0.0000 -0.3982 0.5983 2 N :py 0.0831 -0.9104 -0.9609 -2.9490 -0.0000 0.9535 -2.8266 3 N :py -0.3857 3.9250 3.7812 12.1734 0.0000 -3.8821 12.3590 4 N :py 0.4187 -2.1384 -1.4953 -0.7231 -0.0000 1.2152 -0.6583 5 N :dyz 0.0003 0.0167 0.1108 -0.0734 0.0000 -0.1345 -0.0784 6 N :dyz 0.0189 -0.0863 -0.5066 0.3764 -0.0000 1.2439 0.7640 7 N :dyz 0.0034 0.1458 1.6811 -1.5149 -0.0000 -1.6721 -1.5763 8 N :fxxy 0.0028 -0.0231 -0.0274 -0.0627 -0.0473 0.0465 -0.0777 9 N :fyyy 0.0028 -0.0231 -0.0274 -0.0627 0.0158 0.0465 -0.0777 10 N :fyzz 0.0016 -0.0218 -0.0091 -0.0758 -0.0000 0.0030 -0.1177 11 N :fxxy 0.0430 -0.4125 -0.4410 -1.2982 0.4858 0.5919 -1.6352 12 N :fyyy 0.0430 -0.4125 -0.4410 -1.2982 -0.1619 0.5919 -1.6352 13 N :fyzz 0.0432 -0.4445 -0.6116 -1.2182 -0.0000 1.2016 -1.0624 14 N :g500 -0.0007 0.0065 0.0384 -0.0248 0.0054 -0.0573 -0.0306 15 N :g500 -0.0007 0.0065 0.0384 -0.0248 -0.0018 -0.0573 -0.0306 16 N :g500 -0.0010 0.0101 0.0578 -0.0372 0.0000 -0.1092 -0.0623 Orbital 8 9 10 1 N :py -0.1394 0.0000 -1.6569 2 N :py -0.4703 0.0000 0.4512 3 N :py 2.5748 -0.0000 0.7632 4 N :py 0.3285 -0.0000 -0.1190 5 N :dyz -0.0938 0.0000 0.8912 6 N :dyz -0.3423 -0.0000 -2.7808 7 N :dyz -1.5001 0.0000 1.3851 8 N :fxxy 0.0086 -0.0468 0.0170 9 N :fyyy 0.0086 0.0156 0.0170 10 N :fyzz -0.0689 -0.0000 0.2001 11 N :fxxy -0.2938 -0.0248 -0.0465 12 N :fyyy -0.2938 0.0083 -0.0465 13 N :fyzz 0.8725 0.0000 -0.7523 14 N :g500 -0.0549 0.4526 0.1436 15 N :g500 -0.0549 -0.1509 0.1436 16 N :g500 -0.0522 0.0000 0.5481 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1619 -0.2989 0.0066 0.0000 0.9067 0.5263 -1.3432 2 N :dxy -0.7278 2.2760 -0.1132 -0.0000 -3.1923 -1.7193 3.2121 3 N :dxy 0.9993 -0.7962 -0.3701 0.0000 0.4267 0.4077 -0.3544 4 N :fxyz 0.0035 -0.0126 -0.0885 -0.0000 -0.2419 0.8225 0.1303 5 N :fxyz -0.0096 0.1221 1.0497 0.0000 -0.1632 -0.6547 -0.3013 6 N :g500 0.0654 -0.1384 0.0034 0.2053 0.2444 0.1400 -0.3106 7 N :g500 0.0654 -0.1384 0.0034 -0.2053 0.2444 0.1400 -0.3106 8 N :g500 0.0687 -0.1552 0.0122 0.0000 0.7905 0.3284 0.0105 Orbital 8 1 N :dxy -3.2774 2 N :dxy 17.5679 3 N :dxy -1.2031 4 N :fxyz 0.0119 5 N :fxyz -0.1221 6 N :g500 -1.9102 7 N :g500 -1.9102 8 N :g500 -1.7925 Total CPU time used in SIRIUS : 0.59 seconds Total wall time used in SIRIUS : 0.30 seconds Date and time (Linux) : Wed Jan 22 23:43:08 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 -15.7516 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7503 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 : -109.3335615811984525 Iter. 1: Coupled cluster CC2 energy : -109.3326009833866550 Iter. 2: Coupled cluster CC2 energy : -109.3478310055812415 Iter. 3: Coupled cluster CC2 energy : -109.3515304665097716 Iter. 4: Coupled cluster CC2 energy : -109.3514514567467160 Iter. 5: Coupled cluster CC2 energy : -109.3514547983331227 Iter. 6: Coupled cluster CC2 energy : -109.3514618937884819 Iter. 7: Coupled cluster CC2 energy : -109.3514630745384011 Iter. 8: Coupled cluster CC2 energy : -109.3514632775487883 Iter. 9: Coupled cluster CC2 energy : -109.3514630970977350 Iter. 10: Coupled cluster CC2 energy : -109.3514631030576254 CC2 energy converged to within 0.10D-07 is -109.351463103058 Final 2-norm of the CC vector function: 7.06491686D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8573436508 Total MP2 energy: -109.3335615812 Total CC2 energy: -109.3514631031 +--------------------------------------------+ ! 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. 55 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5533849184 15.0583696312 2 0.6592384269 17.9387901197 3 0.6634077810 18.0522440157 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.798078184636324 @@ 1 2 -108.692224676182931 @@ 1 3 -108.688055322092211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4356 % Double Excitation Contribution : 6.5644 % ||T1||/||T2|| : 3.7728 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 | | 0.952284 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.113834 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.113834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.193324 Printed all double excitations greater than 0.051242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8310 % Double Excitation Contribution : 4.1690 % ||T1||/||T2|| : 4.7944 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 | | 0.688097 | | 3 3 | 1 1 | 70 | | -0.688097 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.053259 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.069307 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.053259 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.069307 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.195787 Printed all double excitations greater than 0.040836 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4973 % Double Excitation Contribution : 5.5027 % ||T1||/||T2|| : 4.1440 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 | | 0.720638 | | 2 2 | 1 1 | 55 | | 0.447445 | | 3 3 | 1 1 | 70 | | 0.447445 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | 17140 | 0.058994 | | 1 6 5 2 | 2 1 1 1 | 90 57 | 18517 | 0.080492 | | 1 7 5 3 | 2 1 1 1 | 90 73 | 18533 | 0.080492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046916 -------------------------- 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. 55 Start vector guessed from diagonal ... selected element no. 70 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5260121329 14.3135182488 2 0.6382589450 17.3679093768 3 0.6543116560 17.8047258649 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.825450970108434 @@ 1 2 -108.713204158095905 @@ 1 3 -108.697151447040099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7846 % Double Excitation Contribution (+/-): 0.8034 % / 1.4120 % ||T1||/||T2|| : 6.6438 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 | | 0.967967 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.041873 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.041873 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.054970 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.054970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.197772 Printed all double excitations greater than 0.029768 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7113 % Double Excitation Contribution (+/-): 0.6496 % / 0.6390 % ||T1||/||T2|| : 8.7521 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 | | 0.653602 | | 3 3 | 1 1 | 70 | | 0.653602 | | 5 5 | 1 1 | 85 | | 0.262828 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (+) 2470 | -0.025858 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.035908 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (+) 17213 | 0.023715 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (+) 17141 | 0.023715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.198707 Printed all double excitations greater than 0.022704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7010 % Double Excitation Contribution (+/-): 0.2610 % / 1.0381 % ||T1||/||T2|| : 8.7166 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 | | -0.697835 | | 3 3 | 1 1 | 70 | | 0.697835 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 70 55 | (-) 2470 | 0.031968 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (-) 17140 | -0.044325 | | 7 6 3 2 | 2 1 1 1 | 74 57 | (-) 17213 | -0.028780 | | 7 6 3 2 | 1 2 1 1 | 73 58 | (-) 17141 | -0.028780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022795 ******************************************************************************* -------------------------- 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 0.4745918222 12.9143004165 2 0.5840705625 15.8933684828 3 0.6281861084 17.0938135524 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.876871280866709 @@ 2 2 -108.767392540523915 @@ 2 3 -108.723276994608668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7489 % Double Excitation Contribution : 12.2511 % ||T1||/||T2|| : 2.6763 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 | | 0.915657 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.160275 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.095498 | | 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | 0.071497 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.197950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.187349 Printed all double excitations greater than 0.070003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4323 % Double Excitation Contribution : 3.5677 % ||T1||/||T2|| : 5.1990 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 | | 0.971639 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.070144 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.050540 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.044248 | | 6 5 1 1 | 2 18 2 2 | 18 46 | 17199 | -0.039684 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | 0.039945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7753 % Double Excitation Contribution : 6.2247 % ||T1||/||T2|| : 3.8814 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 | | -0.949201 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.058365 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.050625 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.103722 | | 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | -0.054292 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.104939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193675 Printed all double excitations greater than 0.049899 ******************************************************************************* -------------------------- 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 0.3929056679 10.6915070866 2 0.5651416711 15.3782871445 3 0.6233700346 16.9627615176 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.958557435190187 @@ 2 2 -108.786321431990601 @@ 2 3 -108.728093068417380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4608 % Double Excitation Contribution (+/-): 0.6492 % / 1.8900 % ||T1||/||T2|| : 6.1953 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 | | 0.967910 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.053624 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071026 | | 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | -0.032738 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.034181 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.054191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.031870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8970 % Double Excitation Contribution (+/-): 0.3519 % / 0.7511 % ||T1||/||T2|| : 9.4688 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 | | 0.955700 | | 2 1 | 1 2 | 16 | | 0.205082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | 0.024197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6061 % Double Excitation Contribution (+/-): 0.7489 % / 1.6450 % ||T1||/||T2|| : 6.3854 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 | | 0.205384 | | 2 1 | 1 2 | 16 | | -0.955782 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | 0.038006 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | 0.040326 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.052439 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.051529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030944 ******************************************************************************* -------------------------- 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 0.4745918222 12.9143004165 2 0.5840705625 15.8933684828 3 0.6281861084 17.0938135524 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.876871280866709 @@ 3 2 -108.767392540523900 @@ 3 3 -108.723276994608582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7489 % Double Excitation Contribution : 12.2511 % ||T1||/||T2|| : 2.6763 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 | | 0.915657 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.197950 | | 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | 0.071497 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.095498 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.160275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.187349 Printed all double excitations greater than 0.070003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4323 % Double Excitation Contribution : 3.5677 % ||T1||/||T2|| : 5.1990 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 | | 0.971639 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.050540 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.070144 | | 7 6 1 2 | 9 1 1 1 | 9 57 | 18103 | -0.039684 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.044248 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | 0.039945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196400 Printed all double excitations greater than 0.037777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7753 % Double Excitation Contribution : 6.2247 % ||T1||/||T2|| : 3.8814 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 | | -0.949201 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | -0.050625 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | -0.058365 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | -0.104939 | | 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | -0.054292 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | -0.103722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.193675 Printed all double excitations greater than 0.049899 ******************************************************************************* -------------------------- 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 0.3929056679 10.6915070866 2 0.5651416711 15.3782871445 3 0.6233700346 16.9627615176 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.958557435190201 @@ 3 2 -108.786321431990601 @@ 3 3 -108.728093068417309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4608 % Double Excitation Contribution (+/-): 0.6492 % / 1.8900 % ||T1||/||T2|| : 6.1953 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 | | 0.967910 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.054191 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.034181 | | 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | -0.032738 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071026 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.053624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.031870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8970 % Double Excitation Contribution (+/-): 0.3519 % / 0.7511 % ||T1||/||T2|| : 9.4688 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 | | 0.955700 | | 3 1 | 1 2 | 16 | | 0.205082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | 0.024197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198894 Printed all double excitations greater than 0.021005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6061 % Double Excitation Contribution (+/-): 0.7489 % / 1.6450 % ||T1||/||T2|| : 6.3854 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 | | 0.205384 | | 3 1 | 1 2 | 16 | | -0.955782 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | 0.038006 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | 0.040326 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | 0.051529 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | 0.052439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197592 Printed all double excitations greater than 0.030944 ******************************************************************************* -------------------------- 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 0.6592381668 17.9387830423 2 0.6650614697 18.0972431758 3 0.9603039243 26.1311990412 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.692224936269625 @@ 4 2 -108.686401633337240 @@ 4 3 -108.391159178805324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9168 % Double Excitation Contribution : 5.0832 % ||T1||/||T2|| : 4.3212 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 | | 0.684809 | | 3 2 | 1 1 | 17 | | 0.684803 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.057553 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.050503 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.048476 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.048482 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.057542 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | 0.050507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.194850 Printed all double excitations greater than 0.045092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3679 % Double Excitation Contribution : 4.6321 % ||T1||/||T2|| : 4.5375 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 | | -0.686498 | | 3 2 | 1 1 | 17 | | 0.686525 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.048938 | | 8 5 1 1 | 4 9 2 2 | 12 37 | 21526 | 0.046132 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.048935 | | 4 5 5 1 | 4 8 1 2 | 52 36 | 21510 | 0.043398 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.048930 | | 8 6 1 2 | 4 14 1 1 | 4 70 | 23366 | -0.043400 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.048931 | | 6 6 3 2 | 12 13 1 1 | 44 69 | 23350 | -0.046135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195313 Printed all double excitations greater than 0.043044 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.1312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6411 % Double Excitation Contribution : 6.3589 % ||T1||/||T2|| : 3.8374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.965834 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.074702 | | 7 5 2 1 | 9 18 1 1 | 25 18 | 20475 | -0.057863 | | 6 5 3 1 | 9 18 1 1 | 41 18 | 20491 | -0.057863 | | 8 1 1 5 | 6 12 1 1 | 6 100 | 25048 | 0.056064 | | 6 1 3 5 | 1 12 1 1 | 33 100 | 25075 | 0.101961 | | 4 1 5 5 | 1 12 1 1 | 49 100 | 25091 | 0.101961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.193537 Printed all double excitations greater than 0.050434 ******************************************************************************* -------------------------- 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 0.6543124664 17.8047479176 2 0.6651482853 18.0996055471 3 0.9581536592 26.0726873514 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.697150636619824 @@ 4 2 -108.686314817786169 @@ 4 3 -108.393309443903334 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7010 % Double Excitation Contribution (+/-): 0.2610 % / 1.0380 % ||T1||/||T2|| : 8.7167 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 | | 0.697856 | | 3 2 | 1 1 | 17 | | 0.697814 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.024420 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.023217 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.024428 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | -0.023221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022795 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5149 % Double Excitation Contribution (+/-): 0.2721 % / 1.2129 % ||T1||/||T2|| : 8.1447 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 | | -0.697773 | | 3 2 | 1 1 | 17 | | 0.697779 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.029504 | | 8 5 1 1 | 4 9 2 2 | 12 37 | (-) 21526 | -0.025904 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.029502 | | 6 6 3 2 | 12 13 1 1 | 44 69 | (-) 23350 | 0.025905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9477 % Double Excitation Contribution (+/-): 0.6581 % / 1.3942 % ||T1||/||T2|| : 6.9084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 9 | | 0.986177 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 66 31 | (+) 2496 | -0.039693 | | 1 6 3 5 | 20 1 1 1 | 58 66 | (+) 5323 | -0.039693 | | 6 1 3 5 | 1 12 1 1 | 33 100 | (-) 25075 | -0.051242 | | 4 1 5 5 | 1 12 1 1 | 49 100 | (-) 25091 | -0.051242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.197937 Printed all double excitations greater than 0.028651 ******************************************************************************* -------------------------- 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 0.2963314252 8.0635882655 2 0.4497765809 12.2390433527 3 0.5590856392 15.2134941345 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.055131677825301 @@ 5 2 -108.901686522113465 @@ 5 3 -108.792377463858472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3682 % Double Excitation Contribution : 2.6318 % ||T1||/||T2|| : 6.0825 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 | | 0.688938 | | 7 3 | 1 1 | 73 | | -0.688938 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.032526 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.032526 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.036630 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.036630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7938 % Double Excitation Contribution : 3.2062 % ||T1||/||T2|| : 5.4945 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 | | -0.252159 | | 5 1 | 2 2 | 30 | | -0.285438 | | 5 1 | 3 2 | 31 | | -0.246856 | | 6 2 | 1 1 | 57 | | 0.606385 | | 7 3 | 1 1 | 73 | | 0.606385 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.036081 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.036081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.196768 Printed all double excitations greater than 0.035812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7308 % Double Excitation Contribution : 6.2692 % ||T1||/||T2|| : 3.8667 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 | | 0.929854 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.054319 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.051529 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.058157 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.105171 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.105171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9464 Printed all single excitations greater than 0.193629 Printed all double excitations greater than 0.050077 ******************************************************************************* -------------------------- 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 0.1910201188 5.1979218447 2 0.2331967421 6.3456061454 3 0.5215587262 14.1923348875 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.160442984250949 @@ 5 2 -109.118266360973010 @@ 5 3 -108.829904376827599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4199 % Double Excitation Contribution (+/-): 0.1941 % / 0.3860 % ||T1||/||T2|| : 13.0917 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 | | 0.687327 | | 7 3 | 1 1 | 73 | | 0.687327 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003234 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003137 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003234 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003137 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.004341 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004725 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004101 | | 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | 0.003459 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003949 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | 0.003350 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003257 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.004341 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004725 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004101 | | 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | 0.003459 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003949 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003350 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003257 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.012349 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.005631 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.007688 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.010340 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.005749 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007028 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003448 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.003539 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003539 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.007292 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.010340 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.010558 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.005749 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006906 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007028 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007301 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005726 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003778 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003339 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003245 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.005101 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.012349 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.005631 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007688 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003448 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003344 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003344 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.004415 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.003714 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004211 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004211 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008361 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003088 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.004973 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008361 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.004973 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003797 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.006014 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004568 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.003142 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005664 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003421 | | 5 1 2 2 | 5 3 1 1 | 37 33 | (+) 15573 | 0.003049 | | 5 1 2 2 | 1 4 1 1 | 33 34 | (+) 15652 | -0.003132 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003546 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004726 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.005618 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.008322 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006138 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003368 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.008322 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006138 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006647 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003970 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003858 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003093 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004415 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003714 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008361 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004211 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.004973 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008361 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003088 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004973 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003797 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004211 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.008322 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006138 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.003142 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005664 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.003421 | | 7 1 1 3 | 5 3 2 1 | 21 41 | (+) 22944 | 0.003049 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004568 | | 7 1 1 3 | 1 4 2 1 | 17 42 | (+) 23023 | -0.003132 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006647 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003368 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003970 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003858 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003546 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.004726 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.005618 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008322 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006138 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006014 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003093 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.007292 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.010558 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006906 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.005101 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007301 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005726 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003778 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003339 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.003047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3830 % Double Excitation Contribution (+/-): 0.1491 % / 0.4678 % ||T1||/||T2|| : 12.6917 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 | | -0.690844 | | 7 3 | 1 1 | 73 | | 0.690844 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003176 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003158 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003176 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003158 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.004284 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004982 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004080 | | 7 1 3 1 | 8 3 1 2 | 80 30 | (-) 3415 | -0.003421 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.004170 | | 7 1 3 1 | 10 3 1 2 | 82 30 | (-) 3417 | -0.003356 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003313 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.004284 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004982 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.004080 | | 1 1 5 1 | 7 3 1 2 | 95 30 | (-) 3430 | 0.003421 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004170 | | 1 1 5 1 | 9 3 1 2 | 97 30 | (-) 3432 | 0.003356 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003313 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.012689 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.005868 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.007800 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008006 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012483 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007620 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005938 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.008692 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006648 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003353 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004408 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003920 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003526 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003990 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003365 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003365 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.009682 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008006 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.007028 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012483 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007219 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007620 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.008692 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006648 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004408 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003920 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003526 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003990 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005938 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.012689 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | 0.005868 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.007800 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003353 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.004396 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.003754 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.003842 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008292 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003248 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.004959 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003359 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003952 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.006765 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004752 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005912 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.003418 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.003861 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003657 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.005233 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.006142 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003200 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008010 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006015 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003263 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.004396 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.003754 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003359 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.003842 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008292 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003248 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.004959 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003952 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003263 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005912 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | -0.003418 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.003861 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004752 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003200 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003657 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005233 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.006142 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008010 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006015 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.006765 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004534 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004022 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.004073 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004294 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004110 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.003208 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004534 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004022 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.009682 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.007028 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007219 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.004073 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004294 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004110 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.003208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003142 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1923 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0209 % Double Excitation Contribution (+/-): 0.6889 % / 1.2902 % ||T1||/||T2|| : 7.0376 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 | | 0.911574 | | 5 1 | 2 2 | 30 | | 0.247173 | | 5 1 | 3 2 | 31 | | 0.279770 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.050174 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.050174 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.038315 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.038315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.198011 Printed all double excitations greater than 0.028136 ******************************************************************************* -------------------------- 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 0.2623443006 7.1387515587 2 0.5929115616 16.1339443061 3 0.7320681608 19.9205879914 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.089118802465890 @@ 6 2 -108.758551541424893 @@ 6 3 -108.619394942259291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4253 % Double Excitation Contribution : 5.5747 % ||T1||/||T2|| : 4.1156 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 | | 0.957141 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.048174 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060430 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.122290 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.100556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194345 Printed all double excitations greater than 0.047222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6220 % Double Excitation Contribution : 3.3780 % ||T1||/||T2|| : 5.3482 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 | | 0.929253 | | 5 2 | 3 1 | 35 | | 0.248696 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.039678 | | 6 1 1 1 | 2 18 1 2 | 2 45 | 12969 | -0.039830 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.046187 | | 5 1 2 1 | 12 17 1 2 | 44 44 | 12928 | 0.037951 | | 2 1 5 1 | 2 17 1 2 | 70 44 | 12954 | -0.043689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8328 % Double Excitation Contribution : 7.1672 % ||T1||/||T2|| : 3.5989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 34 | | -0.384456 | | 6 1 | 2 2 | 18 | | -0.837508 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 11 1 1 | 3 41 | 4603 | -0.100809 | | 5 1 1 2 | 6 22 2 1 | 34 52 | 5899 | -0.099549 | | 6 1 2 2 | 11 10 1 1 | 67 40 | 4552 | -0.079298 | | 1 1 5 2 | 10 21 1 1 | 98 51 | 5848 | -0.066106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192700 Printed all double excitations greater than 0.053543 ******************************************************************************* -------------------------- 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 0.2239648495 6.0943935692 2 0.5622963852 15.3008629787 3 0.7052434833 19.1906513865 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.127498253558798 @@ 6 2 -108.789166717815093 @@ 6 3 -108.646219619726935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5202 % Double Excitation Contribution (+/-): 0.4558 % / 1.0240 % ||T1||/||T2|| : 8.1594 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 | | 0.975916 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.038050 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.049219 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.037922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1105 % Double Excitation Contribution (+/-): 0.2419 % / 0.6476 % ||T1||/||T2|| : 10.5556 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 | | 0.872914 | | 5 2 | 2 1 | 34 | | 0.290238 | | 5 2 | 3 1 | 35 | | 0.352339 | +-----------------------------------------------------------------------------+ | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | 0.020314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4647 % Double Excitation Contribution (+/-): 0.4659 % / 1.0694 % ||T1||/||T2|| : 8.0083 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 | | -0.377530 | | 5 2 | 2 1 | 34 | | 0.711737 | | 5 2 | 3 1 | 35 | | 0.357630 | | 6 1 | 2 2 | 18 | | 0.386488 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.026035 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | 0.026159 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.030337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024782 ******************************************************************************* -------------------------- 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 0.2623443006 7.1387515587 2 0.5929115616 16.1339443061 3 0.7320681608 19.9205879914 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.089118802465890 @@ 7 2 -108.758551541424893 @@ 7 3 -108.619394942259234 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4253 % Double Excitation Contribution : 5.5747 % ||T1||/||T2|| : 4.1156 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 | | 0.957141 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 9 7 1 2 | 81 22 | 2496 | 0.048174 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060430 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.100556 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.122290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.194345 Printed all double excitations greater than 0.047222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6220 % Double Excitation Contribution : 3.3780 % ||T1||/||T2|| : 5.3482 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 | | 0.929253 | | 5 3 | 3 1 | 43 | | 0.248696 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.039678 | | 7 2 1 2 | 11 1 2 1 | 27 55 | 18306 | 0.037951 | | 5 2 3 2 | 13 1 1 1 | 53 55 | 18332 | -0.039830 | | 5 2 3 2 | 28 1 1 1 | 68 55 | 18347 | -0.043689 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.046187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036759 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8328 % Double Excitation Contribution : 7.1672 % ||T1||/||T2|| : 3.5989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 42 | | -0.384456 | | 7 1 | 2 2 | 18 | | -0.837508 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 3 1 1 | 3 41 | 4603 | -0.099549 | | 5 1 1 3 | 6 14 2 1 | 34 52 | 5899 | -0.100809 | | 6 1 2 3 | 11 2 1 1 | 67 40 | 4552 | -0.066106 | | 1 1 5 3 | 10 13 1 1 | 98 51 | 5848 | -0.079298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.192700 Printed all double excitations greater than 0.053543 ******************************************************************************* -------------------------- 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 0.2239648495 6.0943935692 2 0.5622963852 15.3008629787 3 0.7052434833 19.1906513865 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.127498253558812 @@ 7 2 -108.789166717815093 @@ 7 3 -108.646219619726921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5202 % Double Excitation Contribution (+/-): 0.4558 % / 1.0240 % ||T1||/||T2|| : 8.1594 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 | | 0.975916 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.037922 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.049219 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.038050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198515 Printed all double excitations greater than 0.024329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1105 % Double Excitation Contribution (+/-): 0.2419 % / 0.6476 % ||T1||/||T2|| : 10.5556 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 | | 0.872914 | | 5 3 | 2 1 | 42 | | 0.290238 | | 5 3 | 3 1 | 43 | | 0.352339 | +-----------------------------------------------------------------------------+ | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | 0.020314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.199108 Printed all double excitations greater than 0.018863 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4647 % Double Excitation Contribution (+/-): 0.4659 % / 1.0694 % ||T1||/||T2|| : 8.0083 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 | | -0.377530 | | 5 3 | 2 1 | 42 | | 0.711737 | | 5 3 | 3 1 | 43 | | 0.357630 | | 7 1 | 2 2 | 18 | | 0.386488 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.026035 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.030337 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | -0.026159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024782 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2716998875 7.3933300283 2 0.2963314685 8.0635894438 3 0.7800781184 21.2270053945 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.079763215565947 @@ 8 2 -109.055131634524344 @@ 8 3 -108.571384984623379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7859 % Double Excitation Contribution : 2.2141 % ||T1||/||T2|| : 6.6457 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 | | 0.688395 | | 7 2 | 1 1 | 17 | | -0.688392 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | 125 | 0.006358 | | 5 4 1 1 | 12 2 1 1 | 12 2 | 127 | 0.006290 | | 5 4 1 1 | 25 2 1 1 | 25 2 | 140 | -0.006358 | | 5 4 1 1 | 27 2 1 1 | 27 2 | 142 | -0.006290 | | 5 4 1 1 | 27 7 1 2 | 27 15 | 1637 | -0.006737 | | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.008555 | | 5 4 1 1 | 1 7 2 2 | 29 15 | 1639 | -0.006644 | | 5 4 1 1 | 14 7 2 2 | 42 15 | 1652 | 0.006737 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.008555 | | 5 4 1 1 | 16 7 2 2 | 44 15 | 1654 | 0.006644 | | 5 4 1 1 | 20 8 1 2 | 20 16 | 1745 | -0.006140 | | 5 4 1 1 | 22 8 1 2 | 22 16 | 1747 | -0.006620 | | 5 4 1 1 | 7 8 2 2 | 35 16 | 1760 | 0.006139 | | 5 4 1 1 | 9 8 2 2 | 37 16 | 1762 | 0.006620 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.008545 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010204 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.008128 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.008546 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010204 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.008129 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008166 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022469 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.018305 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.015623 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.008229 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008941 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009324 | | 5 3 1 2 | 6 12 1 1 | 6 28 | 3111 | 0.006239 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.008234 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.018595 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.022633 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.015966 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.008229 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009531 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008372 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.006455 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.010094 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.008201 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022470 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.018305 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.015623 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.008229 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008941 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008370 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.006455 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009324 | | 5 2 1 3 | 22 4 2 1 | 50 35 | 3960 | -0.006239 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.008234 | | 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | 0.006030 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.010094 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.008201 | | 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | -0.006031 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008168 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.018594 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.022633 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.015966 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.008229 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009530 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009115 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.007694 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.017676 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008665 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.010250 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.017676 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.010250 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008277 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008664 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.007898 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.007899 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.017380 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.017380 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.012460 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012459 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.006327 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009115 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.007694 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008664 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008665 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.017676 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.010250 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.017676 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.010250 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008276 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.017381 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.007899 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.007899 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.017381 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012460 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.012459 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.006328 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008167 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.008229 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.006129 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.006878 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.010883 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.006846 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.008229 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008371 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007076 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006399 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007126 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.006455 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.010457 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010113 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008167 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.008229 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.010458 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.006846 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010111 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.006879 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.008229 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008371 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007075 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006398 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007126 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.006455 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.006129 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.010881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.005952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3683 % Double Excitation Contribution : 2.6317 % ||T1||/||T2|| : 6.0826 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 | | 0.688938 | | 7 2 | 1 1 | 17 | | 0.688938 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.036629 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.036629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.197351 Printed all double excitations greater than 0.032445 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1999 % Double Excitation Contribution : 4.8001 % ||T1||/||T2|| : 4.4534 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 | | 0.678701 | | 7 2 | 2 1 | 18 | | 0.678756 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.050906 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.059604 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.050901 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.059608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043818 ******************************************************************************* -------------------------- 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. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2331968790 6.3456098723 2 0.2699299582 7.3451678021 3 0.7749920819 21.0886072994 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.118266224012189 @@ 8 2 -109.081533144865858 @@ 8 3 -108.576471021187487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3831 % Double Excitation Contribution (+/-): 0.1491 % / 0.4678 % ||T1||/||T2|| : 12.6921 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 | | 0.690849 | | 7 2 | 1 1 | 17 | | 0.690841 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003176 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003158 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003176 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003158 | | 5 4 1 1 | 27 7 1 2 | 27 15 | (-) 1637 | 0.003421 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.004170 | | 5 4 1 1 | 1 7 2 2 | 29 15 | (-) 1639 | 0.003356 | | 5 4 1 1 | 14 7 2 2 | 42 15 | (-) 1652 | 0.003421 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.004170 | | 5 4 1 1 | 16 7 2 2 | 44 15 | (-) 1654 | 0.003356 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003313 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003313 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.004285 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004982 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.004080 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.004284 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004982 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.004080 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.009388 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.008461 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.007147 | | 5 3 1 2 | 27 11 2 1 | 55 27 | (-) 3045 | -0.003851 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.004905 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004170 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011304 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.009889 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008273 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004748 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.003718 | | 1 3 5 2 | 19 11 1 1 | 107 27 | (-) 3097 | 0.003328 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.009390 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.008462 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.007148 | | 5 2 1 3 | 14 4 1 1 | 14 35 | (-) 3924 | -0.003851 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.004906 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004170 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.003718 | | 6 2 2 3 | 10 4 1 1 | 66 35 | (-) 3976 | 0.003328 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.009681 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011301 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.007027 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.009889 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007219 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008273 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004748 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.004396 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.003754 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008292 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.004960 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003359 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003248 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003951 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003843 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.006766 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004751 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005912 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | -0.003418 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.003861 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003263 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.003656 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.005232 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.006142 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004294 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003200 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008010 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006016 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.004396 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.003754 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003843 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003359 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003248 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008292 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.004960 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003951 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008010 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005912 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | -0.003418 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004751 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.003861 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003200 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.003657 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.005232 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.006142 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003263 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004294 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006016 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.006765 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004533 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004022 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005169 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.003309 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.004073 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004109 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003364 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003353 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.003208 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004237 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.003649 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003588 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004533 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004022 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007219 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.004073 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004235 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.003649 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.003309 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003589 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004109 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003364 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003353 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.003208 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.009681 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.007027 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199382 Printed all double excitations greater than 0.003142 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1890 % Double Excitation Contribution (+/-): 0.1821 % / 0.6289 % ||T1||/||T2|| : 11.0593 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 | | -0.693187 | | 7 2 | 1 1 | 17 | | 0.693203 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.018246 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.018246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6188 % Double Excitation Contribution (+/-): 0.3201 % / 1.0611 % ||T1||/||T2|| : 8.4499 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 | | 0.686264 | | 7 2 | 2 1 | 18 | | 0.686130 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.025923 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.025926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.198614 Printed all double excitations greater than 0.023505 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 : -109.3514631030576254 Iter. 1: Coupled cluster CCSD energy : -109.2612033283547248 Iter. 2: Coupled cluster CCSD energy : -109.2902595679535551 Iter. 3: Coupled cluster CCSD energy : -109.2942032784130788 Iter. 4: Coupled cluster CCSD energy : -109.2966787719092565 Iter. 5: Coupled cluster CCSD energy : -109.2971828662818439 Iter. 6: Coupled cluster CCSD energy : -109.2972797653762740 Iter. 7: Coupled cluster CCSD energy : -109.2973079766559721 Iter. 8: Coupled cluster CCSD energy : -109.2973137321859411 Iter. 9: Coupled cluster CCSD energy : -109.2973134491296463 Iter. 10: Coupled cluster CCSD energy : -109.2973137344764183 Iter. 11: Coupled cluster CCSD energy : -109.2973136675870194 Iter. 12: Coupled cluster CCSD energy : -109.2973137469717955 Iter. 13: Coupled cluster CCSD energy : -109.2973137215885373 Iter. 14: Coupled cluster CCSD energy : -109.2973137386550349 Iter. 15: Coupled cluster CCSD energy : -109.2973137368998948 CCSD energy converged to within 0.10D-07 is -109.297313736900 Final 2-norm of the CC vector function: 2.24741266D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8573436508 Total RSTAR energy: -109.3514631031 Total CCSD energy: -109.2973137369 +--------------------------------------------+ ! 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 0.4830259427 13.1438045106 2 0.5647451646 15.3674976544 3 0.5986167362 16.2891900041 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.814287794186043 @@ 1 2 -108.732568572310200 @@ 1 3 -108.698697000668744 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7878 % Double Excitation Contribution : 97.2122 % ||T1||/||T2|| : 0.1693 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 | | 0.053041 | | 2 2 | 1 1 | 55 | | -0.097985 | | 3 3 | 1 1 | 70 | | -0.097985 | | 5 5 | 1 1 | 85 | | 0.039508 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.370608 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.370608 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.743695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9227 Printed all single excitations greater than 0.033393 Printed all double excitations greater than 0.197193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9219 % Double Excitation Contribution : 7.0781 % ||T1||/||T2|| : 3.6233 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 | | 0.946318 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.089769 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.089769 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.063963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.192792 Printed all double excitations greater than 0.053210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.6919 % Double Excitation Contribution : 35.3081 % ||T1||/||T2|| : 1.3536 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 | | 0.558965 | | 3 3 | 1 1 | 70 | | -0.558965 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.349999 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | 0.149276 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.349999 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | -0.149276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.160863 Printed all double excitations greater than 0.118841 -------------------------- 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 0.4824400963 13.1278628185 2 0.5361644312 14.5897763372 3 0.6142767523 16.7153207174 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.814873640606251 @@ 1 2 -108.761149305697089 @@ 1 3 -108.683036984624010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0340 % Double Excitation Contribution (+/-): 0.0876 % / 98.8783 % ||T1||/||T2|| : 0.1022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.067521 | | 3 3 | 1 1 | 70 | | -0.067521 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.953557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.020337 Printed all double excitations greater than 0.198963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3600 % Double Excitation Contribution (+/-): 0.3606 % / 1.2794 % ||T1||/||T2|| : 7.7444 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 | | 0.962088 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.044471 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.044471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3378 % Double Excitation Contribution (+/-): 1.8382 % / 0.8239 % ||T1||/||T2|| : 6.0468 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 | | 0.669802 | | 3 3 | 1 1 | 70 | | 0.669802 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.118057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.197320 Printed all double excitations greater than 0.032632 ******************************************************************************* -------------------------- 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 0.4489836285 12.2174660182 2 0.5632622149 15.3271445404 3 0.6146144809 16.7245107815 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.848330108433117 @@ 2 2 -108.734051522005572 @@ 2 3 -108.682699255972395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3962 % Double Excitation Contribution : 29.6038 % ||T1||/||T2|| : 1.5421 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 | | 0.820052 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.166277 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.395908 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.225030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.167805 Printed all double excitations greater than 0.108819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4313 % Double Excitation Contribution : 4.5687 % ||T1||/||T2|| : 4.5704 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 | | 0.967315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.063092 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | -0.043926 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.048823 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.044496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5266 % Double Excitation Contribution : 61.4734 % ||T1||/||T2|| : 0.7917 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 | | -0.406785 | | 6 5 | 1 1 | 66 | | 0.450786 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.438943 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.177199 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.545724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.124140 Printed all double excitations greater than 0.156810 ******************************************************************************* -------------------------- 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 0.3840499533 10.4505308351 2 0.5285699817 14.3831208546 3 0.5447090171 14.8222863481 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.913263783599007 @@ 2 2 -108.768743755173546 @@ 2 3 -108.752604719758196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8982 % Double Excitation Contribution (+/-): 0.1860 % / 2.9158 % ||T1||/||T2|| : 5.5892 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 | | 0.962737 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.099680 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.037734 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.047716 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.063072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5687 % Double Excitation Contribution (+/-): 11.6176 % / 69.8137 % ||T1||/||T2|| : 0.4775 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 | | -0.321322 | | 2 1 | 1 2 | 16 | | 0.265178 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.323093 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.546623 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.574334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.086183 Printed all double excitations greater than 0.180479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5095 % Double Excitation Contribution (+/-): 0.3057 % / 1.1849 % ||T1||/||T2|| : 8.1296 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 | | 0.965964 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.025435 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.031568 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.032518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024417 ******************************************************************************* -------------------------- 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 0.4489836285 12.2174660182 2 0.5632622149 15.3271445404 3 0.6146144809 16.7245107815 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.848330108433132 @@ 3 2 -108.734051522005572 @@ 3 3 -108.682699255972423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.3962 % Double Excitation Contribution : 29.6038 % ||T1||/||T2|| : 1.5421 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 | | 0.820052 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.395908 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.166277 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.225030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.167805 Printed all double excitations greater than 0.108819 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4313 % Double Excitation Contribution : 4.5687 % ||T1||/||T2|| : 4.5704 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 | | 0.967315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | -0.043926 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.063092 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.048823 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.044496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.195378 Printed all double excitations greater than 0.042749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5266 % Double Excitation Contribution : 61.4734 % ||T1||/||T2|| : 0.7917 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 | | -0.406785 | | 7 5 | 1 1 | 66 | | 0.450786 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.438943 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.545724 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.177199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.124140 Printed all double excitations greater than 0.156810 ******************************************************************************* -------------------------- 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 0.3840499533 10.4505308351 2 0.5285699817 14.3831208546 3 0.5447090171 14.8222863481 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.913263783599007 @@ 3 2 -108.768743755173560 @@ 3 3 -108.752604719758210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8982 % Double Excitation Contribution (+/-): 0.1860 % / 2.9158 % ||T1||/||T2|| : 5.5892 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 | | 0.962737 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.047716 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.037734 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.099680 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.063072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196874 Printed all double excitations greater than 0.035224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5687 % Double Excitation Contribution (+/-): 11.6176 % / 69.8137 % ||T1||/||T2|| : 0.4775 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 | | -0.321322 | | 3 1 | 1 2 | 16 | | 0.265178 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.546623 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.323093 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.574334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.086183 Printed all double excitations greater than 0.180479 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5095 % Double Excitation Contribution (+/-): 0.3057 % / 1.1849 % ||T1||/||T2|| : 8.1296 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 | | 0.965964 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.025435 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.032518 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | -0.031568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.198504 Printed all double excitations greater than 0.024417 ******************************************************************************* -------------------------- 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 0.5449482585 14.8287964360 2 0.5986168450 16.2891929647 3 0.6240195183 16.9804348667 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.752365478421609 @@ 4 2 -108.698696891869531 @@ 4 3 -108.673294218609698 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0333 % Double Excitation Contribution : 99.9667 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | -0.012308 | | 2 3 | 11 1 | 42 | | -0.003680 | | 3 2 | 4 1 | 20 | | 0.012308 | | 3 2 | 11 1 | 27 | | 0.003681 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482688 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482701 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482689 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.003649 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.0998 % Double Excitation Contribution : 48.9002 % ||T1||/||T2|| : 1.0222 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 | | 0.496786 | | 3 2 | 1 1 | 17 | | 0.496786 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.378858 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.243266 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.243266 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.378858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.142968 Printed all double excitations greater than 0.139857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5217 % Double Excitation Contribution : 27.4783 % ||T1||/||T2|| : 1.6246 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 | | -0.596004 | | 3 2 | 1 1 | 17 | | 0.596004 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.233061 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.233060 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.233061 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.233060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.170319 Printed all double excitations greater than 0.104840 ******************************************************************************* -------------------------- 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 0.4824400655 13.1278619802 2 0.5402416192 14.7007222676 3 0.6180420043 16.8177784356 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.814873671415626 @@ 4 2 -108.757072117651106 @@ 4 3 -108.679271732647877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0340 % Double Excitation Contribution (+/-): 0.0876 % / 98.8784 % ||T1||/||T2|| : 0.1022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.067520 | | 3 2 | 1 1 | 17 | | -0.067520 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.486254 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.467302 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.467302 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.486254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.020337 Printed all double excitations greater than 0.198963 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7383 % Double Excitation Contribution (+/-): 0.2243 % / 93.0375 % ||T1||/||T2|| : 0.2688 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 | | 0.177788 | | 3 2 | 1 1 | 17 | | -0.177788 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.493294 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.433130 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.433130 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.493294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.051916 Printed all double excitations greater than 0.193144 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.9743 % Double Excitation Contribution (+/-): 0.7635 % / 16.2622 % ||T1||/||T2|| : 2.2076 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 | | -0.635969 | | 3 2 | 1 1 | 17 | | 0.635969 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | 0.129299 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.127816 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.211332 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.211332 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.127816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.182180 Printed all double excitations greater than 0.082524 ******************************************************************************* -------------------------- 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 0.2613911255 7.1128143449 2 0.4432893996 12.0625181687 3 0.5732963257 15.6001865836 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.035922611404914 @@ 5 2 -108.854024337302178 @@ 5 3 -108.724017411241618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9079 % Double Excitation Contribution : 4.0921 % ||T1||/||T2|| : 4.8412 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 | | 0.682675 | | 7 3 | 1 1 | 73 | | -0.682675 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | 0.043723 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | -0.043723 | | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.049471 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049927 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.049471 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.049927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1951 % Double Excitation Contribution : 3.8049 % ||T1||/||T2|| : 5.0281 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 | | -0.247098 | | 5 1 | 2 2 | 30 | | -0.314682 | | 5 1 | 3 2 | 31 | | -0.270375 | | 6 2 | 1 1 | 57 | | 0.591281 | | 7 3 | 1 1 | 73 | | 0.591281 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.049612 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.049612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.196158 Printed all double excitations greater than 0.039012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1533 % Double Excitation Contribution : 5.8467 % ||T1||/||T2|| : 4.0129 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 | | 0.919066 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.061307 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | 0.048497 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.078829 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.078829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.194065 Printed all double excitations greater than 0.048360 ******************************************************************************* -------------------------- 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 0.1455733542 3.9612524713 2 0.1973130082 5.3691600759 3 0.5219732869 14.2036156573 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.151740382720078 @@ 5 2 -109.100000728693288 @@ 5 3 -108.775340449996889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4004 % Double Excitation Contribution (+/-): 0.1695 % / 0.4301 % ||T1||/||T2|| : 12.8753 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 | | 0.686716 | | 7 3 | 1 1 | 73 | | 0.686716 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003269 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | -0.003244 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003269 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003244 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003771 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004592 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003799 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.003871 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | 0.003235 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003771 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004592 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003799 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003871 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003235 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.008202 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004092 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.005594 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.003533 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003952 | | 6 2 2 2 | 9 1 1 1 | 65 55 | (+) 6275 | -0.003114 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004023 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003251 | | 5 3 1 3 | 17 2 1 1 | 17 71 | (+) 8067 | 0.003114 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003251 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004023 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.006275 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.005594 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009862 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.006064 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.003533 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006688 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005150 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003696 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004510 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.008202 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004092 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003952 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | -0.003118 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | -0.003118 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005200 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004222 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.005829 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003590 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003739 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.005829 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003739 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.009862 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.003881 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003187 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005606 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.009862 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003187 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005606 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004475 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003249 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.003986 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003671 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003784 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.009764 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003500 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004115 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005208 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.005999 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.008007 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010173 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006983 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010173 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.006983 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006559 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003859 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003515 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003274 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003876 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005200 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004222 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.009862 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003187 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003739 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003671 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003784 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005829 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003590 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003739 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005606 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.009862 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003881 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003187 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005606 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004475 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003249 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.003986 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.005829 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010173 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.006983 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005208 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004115 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006559 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003859 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003515 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.005999 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008007 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010173 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006983 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009764 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003500 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003274 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003876 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.003114 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | -0.003114 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.006275 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009862 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.006064 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004510 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006688 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005150 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.003097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3238 % Double Excitation Contribution (+/-): 0.0974 % / 0.5788 % ||T1||/||T2|| : 12.1199 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 | | -0.690119 | | 7 3 | 1 1 | 73 | | 0.690119 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | 0.003462 | | 5 1 1 1 | 23 3 2 1 | 51 3 | (-) 281 | 0.003359 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003462 | | 6 1 2 1 | 10 3 1 1 | 66 3 | (-) 296 | -0.003359 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003806 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004618 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003778 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003875 | | 7 1 3 1 | 4 5 1 2 | 76 32 | (-) 3641 | -0.003315 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003806 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004618 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003778 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003875 | | 1 1 5 1 | 3 5 1 2 | 91 32 | (-) 3656 | 0.003315 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007734 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003647 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.011443 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.013997 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.009255 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.006413 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003392 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009525 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006827 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003797 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004930 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.003928 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003600 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.003831 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003920 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.003920 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.011443 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.003549 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.013997 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.009255 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009525 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006827 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004930 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.003928 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003600 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.003831 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.006413 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.007734 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003647 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003392 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003797 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005080 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004330 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005531 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003597 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003624 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010083 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.003943 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003467 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005653 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003812 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004205 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003388 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004005 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004032 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003723 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.010161 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003536 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004043 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005144 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004612 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.006266 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003293 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.008328 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010065 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006920 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003421 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003854 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005080 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004330 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003812 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004032 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.003723 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005531 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003597 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003624 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010083 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.003943 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003467 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005653 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004205 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003388 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004005 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003421 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005144 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004612 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004043 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003293 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.006266 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.008328 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010065 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006920 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.010161 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003536 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.003854 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004739 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005267 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006004 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005697 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004379 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.005840 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004201 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004739 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005267 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006004 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.003549 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005697 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004379 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.005840 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2800 % Double Excitation Contribution (+/-): 0.2954 % / 1.4246 % ||T1||/||T2|| : 7.5592 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 | | 0.868345 | | 5 1 | 2 2 | 30 | | 0.320715 | | 5 1 | 3 2 | 31 | | 0.337786 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.038050 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.038050 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.028048 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.028048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026229 ******************************************************************************* -------------------------- 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 0.2539527459 6.9104057404 2 0.5667174018 15.4211649596 3 0.7043928388 19.1675041722 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.043360990980716 @@ 6 2 -108.730596335072747 @@ 6 3 -108.592920898068400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2505 % Double Excitation Contribution : 5.7495 % ||T1||/||T2|| : 4.0488 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 | | 0.955429 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.052748 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.134219 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.081780 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194165 Printed all double excitations greater than 0.047956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1857 % Double Excitation Contribution : 4.8143 % ||T1||/||T2|| : 4.4465 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 | | 0.900549 | | 5 2 | 2 1 | 34 | | 0.224019 | | 5 2 | 3 1 | 35 | | 0.280858 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.068898 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.045776 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.051689 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.048723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7873 % Double Excitation Contribution : 8.2127 % ||T1||/||T2|| : 3.3431 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 | | 0.330589 | | 5 2 | 2 1 | 34 | | -0.782495 | | 5 2 | 3 1 | 35 | | -0.385553 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.137094 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.100728 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.071091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.191611 Printed all double excitations greater than 0.057316 ******************************************************************************* -------------------------- 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 0.2097974949 5.7088802408 2 0.5335776304 14.5193859074 3 0.6826511572 18.5758829196 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.087516241969865 @@ 6 2 -108.763736106470702 @@ 6 3 -108.614662579710824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7009 % Double Excitation Contribution (+/-): 0.2297 % / 1.0694 % ||T1||/||T2|| : 8.7164 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 | | 0.975009 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031215 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.048203 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.025054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8670 % Double Excitation Contribution (+/-): 0.1805 % / 0.9525 % ||T1||/||T2|| : 9.3412 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 | | 0.842843 | | 5 2 | 2 1 | 34 | | 0.332260 | | 5 2 | 3 1 | 35 | | 0.383761 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.031189 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.027048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3426 % Double Excitation Contribution (+/-): 0.2251 % / 1.4323 % ||T1||/||T2|| : 7.7029 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 | | -0.467985 | | 5 2 | 2 1 | 34 | | 0.735466 | | 5 2 | 3 1 | 35 | | 0.372107 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.027006 | | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | 0.032119 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | 0.033488 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.038930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198336 Printed all double excitations greater than 0.025748 ******************************************************************************* -------------------------- 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 0.2539527459 6.9104057404 2 0.5667174018 15.4211649596 3 0.7043928388 19.1675041722 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.043360990980730 @@ 7 2 -108.730596335072761 @@ 7 3 -108.592920898068400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2505 % Double Excitation Contribution : 5.7495 % ||T1||/||T2|| : 4.0488 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 | | 0.955429 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.052748 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.081780 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.134219 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.050276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.194165 Printed all double excitations greater than 0.047956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1857 % Double Excitation Contribution : 4.8143 % ||T1||/||T2|| : 4.4465 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 | | 0.900549 | | 5 3 | 2 1 | 42 | | 0.224019 | | 5 3 | 3 1 | 43 | | 0.280858 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.045776 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.068898 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.051689 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.048723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195126 Printed all double excitations greater than 0.043883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7873 % Double Excitation Contribution : 8.2127 % ||T1||/||T2|| : 3.3431 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 | | 0.330589 | | 5 3 | 2 1 | 42 | | -0.782495 | | 5 3 | 3 1 | 43 | | -0.385553 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.100728 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.137094 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.071091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.191611 Printed all double excitations greater than 0.057316 ******************************************************************************* -------------------------- 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 0.2097974949 5.7088802408 2 0.5335776304 14.5193859074 3 0.6826511572 18.5758829196 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.087516241969865 @@ 7 2 -108.763736106470702 @@ 7 3 -108.614662579710824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7009 % Double Excitation Contribution (+/-): 0.2297 % / 1.0694 % ||T1||/||T2|| : 8.7164 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 | | 0.975009 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.025054 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.048203 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198697 Printed all double excitations greater than 0.022796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8670 % Double Excitation Contribution (+/-): 0.1805 % / 0.9525 % ||T1||/||T2|| : 9.3412 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 | | 0.842843 | | 5 3 | 2 1 | 42 | | 0.332260 | | 5 3 | 3 1 | 43 | | 0.383761 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.031189 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.027048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198864 Printed all double excitations greater than 0.021289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3426 % Double Excitation Contribution (+/-): 0.2251 % / 1.4323 % ||T1||/||T2|| : 7.7029 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 | | -0.467985 | | 5 3 | 2 1 | 42 | | 0.735466 | | 5 3 | 3 1 | 43 | | 0.372107 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.027006 | | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | 0.032119 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | 0.033488 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.038930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.198336 Printed all double excitations greater than 0.025748 ******************************************************************************* -------------------------- 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 0.2414107759 6.5691213756 2 0.2613912962 7.1128189887 3 0.7532263494 20.4963315906 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.055902960992256 @@ 8 2 -109.035922440749175 @@ 8 3 -108.544087387498209 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1286 % Double Excitation Contribution : 2.8714 % ||T1||/||T2|| : 5.8160 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 | | 0.685430 | | 7 2 | 1 1 | 17 | | -0.685430 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007420 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007420 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.006908 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008886 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | -0.007061 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.006907 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008886 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | 0.007061 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010629 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.026050 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.016254 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.014980 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011018 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008129 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009767 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007980 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.019050 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.022468 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.015787 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011018 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.009207 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011843 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008473 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.012071 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.008096 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.026050 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.016254 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.014980 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011018 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008129 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011843 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008473 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009767 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007980 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.012071 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.008096 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010629 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.019050 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.022468 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.015787 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011018 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.009207 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.009962 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008629 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.019895 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007393 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.011402 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007393 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011092 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.019895 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011092 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007779 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.006878 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008267 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.011402 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009422 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009422 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.020686 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.020686 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014059 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014059 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008232 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.009962 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008629 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.011402 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007393 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.011402 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007393 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.019895 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011092 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.019895 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011092 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007779 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.006878 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008267 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.020686 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009422 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009422 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.020686 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014059 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014059 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008232 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010629 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.009666 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011018 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008185 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.013463 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.013560 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.008859 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008693 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014592 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008809 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007275 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011018 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | 0.007107 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011843 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.007818 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007653 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008473 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.019775 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012288 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010629 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.008859 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011018 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | -0.007107 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.019775 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.009666 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008809 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012288 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008693 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011018 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008185 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011843 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.007818 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007653 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008473 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.013463 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.013560 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014592 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197108 Printed all double excitations greater than 0.006778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9080 % Double Excitation Contribution : 4.0920 % ||T1||/||T2|| : 4.8413 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 | | 0.682673 | | 7 2 | 1 1 | 17 | | 0.682673 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.049470 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.049928 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.049470 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.049928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6787 % Double Excitation Contribution : 9.3213 % ||T1||/||T2|| : 3.1190 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 | | 0.660371 | | 7 2 | 2 1 | 18 | | 0.660414 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.069483 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.081653 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.069479 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.081657 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.093920 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.074422 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.074418 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.093916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.190451 Printed all double excitations greater than 0.061062 ******************************************************************************* -------------------------- 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 0.1973124286 5.3691443028 2 0.2328099281 6.3350804006 3 0.7502904725 20.4164423164 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.100001308347046 @@ 8 2 -109.064503808830850 @@ 8 3 -108.547023264395037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3238 % Double Excitation Contribution (+/-): 0.0974 % / 0.5788 % ||T1||/||T2|| : 12.1197 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 | | 0.690117 | | 7 2 | 1 1 | 17 | | 0.690117 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 10 2 1 1 | 10 2 | (-) 125 | -0.003462 | | 5 4 1 1 | 12 2 1 1 | 12 2 | (-) 127 | -0.003360 | | 5 4 1 1 | 25 2 1 1 | 25 2 | (-) 140 | -0.003462 | | 5 4 1 1 | 27 2 1 1 | 27 2 | (-) 142 | -0.003360 | | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003875 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003875 | | 5 4 1 1 | 22 8 1 2 | 22 16 | (-) 1747 | 0.003315 | | 5 4 1 1 | 9 8 2 2 | 37 16 | (-) 1762 | 0.003315 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003806 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004618 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003778 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003806 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004618 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003778 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.007207 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.007057 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005279 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005515 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004017 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011974 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008715 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007625 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.004187 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.007207 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.007057 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005279 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005515 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004017 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011974 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.003548 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008715 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007625 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.004187 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005080 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004330 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010083 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003468 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003624 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004036 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.003722 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003597 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005653 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003812 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.003943 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004204 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003387 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004007 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005530 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.010159 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003536 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004043 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005144 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004612 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003294 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003421 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.006264 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.008327 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004379 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010066 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.006920 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.003854 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005080 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004330 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003597 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005530 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003624 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003812 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.003943 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010083 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003468 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005653 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004204 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003387 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004007 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004036 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.003722 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010066 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005144 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004043 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003294 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004612 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.006264 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.008327 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003421 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004379 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.006920 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.010159 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003536 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.003854 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004740 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005268 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | -0.005467 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.005599 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.003666 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006713 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004112 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003479 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005697 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.003393 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005841 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.003921 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003797 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004201 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.006625 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003619 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004740 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005268 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.003666 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005697 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.006625 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004112 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003619 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.003393 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005841 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.003921 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003797 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004201 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | -0.005467 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.003548 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.005599 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006713 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003289 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9255 % Double Excitation Contribution (+/-): 0.1181 % / 0.9564 % ||T1||/||T2|| : 9.5953 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 | | -0.691406 | | 7 2 | 1 1 | 17 | | 0.691406 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.024699 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.025049 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.024699 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.025049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5606 % Double Excitation Contribution (+/-): 0.2336 % / 2.2059 % ||T1||/||T2|| : 6.3240 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 | | 0.680460 | | 7 2 | 2 1 | 18 | | 0.680420 | +-----------------------------------------------------------------------------+ | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.040028 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.040025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.197545 Printed all double excitations greater than 0.031237 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 : -109.2973137368998948 Iter. 1: Coupled cluster CC3 energy : -109.3368570990055986 Iter. 2: Coupled cluster CC3 energy : -109.3296214455667013 Iter. 3: Coupled cluster CC3 energy : -109.3308922220751214 Iter. 4: Coupled cluster CC3 energy : -109.3310873323654278 Iter. 5: Coupled cluster CC3 energy : -109.3311611252490110 Iter. 6: Coupled cluster CC3 energy : -109.3312001114615981 Iter. 7: Coupled cluster CC3 energy : -109.3312157098724242 Iter. 8: Coupled cluster CC3 energy : -109.3312180874887787 Iter. 9: Coupled cluster CC3 energy : -109.3312188030493388 Iter. 10: Coupled cluster CC3 energy : -109.3312188292409814 Iter. 11: Coupled cluster CC3 energy : -109.3312190311964684 Iter. 12: Coupled cluster CC3 energy : -109.3312190390255125 CC3 energy converged to within 0.10D-07 is -109.331219039026 Final 2-norm of the CC vector function: 3.39828780D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8573436508 Total RSTAR energy: -109.2973137369 Total CC3 energy: -109.3312190390 +--------------------------------------------+ ! 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= 0.598617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3945210262 10.7354632233 2 0.5209034853 14.1745048736 3 0.5360710706 14.5872358650 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.936698012808392 @@ 1 2 -108.810315553768817 @@ 1 3 -108.795147968461379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3941 % Double Excitation Contribution : 98.6059 % ||T1||/||T2|| : 0.1189 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 | | 0.040268 | | 2 2 | 1 1 | 55 | | -0.068536 | | 3 3 | 1 1 | 70 | | -0.068536 | | 5 5 | 1 1 | 85 | | 0.024267 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363447 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363447 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.757142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.023614 Printed all double excitations greater than 0.198601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1247 % Double Excitation Contribution : 98.8753 % ||T1||/||T2|| : 0.1067 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 | | -0.039619 | | 2 2 | 1 1 | 55 | | -0.063789 | | 3 3 | 1 1 | 70 | | 0.063789 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.395020 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.395020 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.491259 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.491259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8969 Printed all single excitations greater than 0.021211 Printed all double excitations greater than 0.198872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.5437 % Double Excitation Contribution : 87.4563 % ||T1||/||T2|| : 0.3787 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 | | 0.239821 | | 3 3 | 1 1 | 70 | | -0.239821 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.340122 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.340122 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.236454 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.236454 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.449455 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.449455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.070834 Printed all double excitations greater than 0.187036 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= 0.536071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396449 10.787917 2 0.523709 14.250848 3 0.537847 14.635563 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= 0.537847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396398 10.786527 2 0.523636 14.248873 3 0.537803 14.634371 Converged root to diff. 0.000044 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.793415782691881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4089 % Double Excitation Contribution : 98.5911 % ||T1||/||T2|| : 0.1195 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 | | 0.040113 | | 2 2 | 1 1 | 55 | | -0.068974 | | 3 3 | 1 1 | 70 | | -0.068974 | | 5 5 | 1 1 | 85 | | 0.024511 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363518 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363518 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.756858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.023739 Printed all double excitations greater than 0.198586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1947 % Double Excitation Contribution : 98.8053 % ||T1||/||T2|| : 0.1100 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 | | -0.039156 | | 2 2 | 1 1 | 55 | | -0.066499 | | 3 3 | 1 1 | 70 | | 0.066499 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.385718 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.385718 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.497736 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.497736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8963 Printed all single excitations greater than 0.021861 Printed all double excitations greater than 0.198802 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.4533 % Double Excitation Contribution : 86.5467 % ||T1||/||T2|| : 0.3943 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 | | 0.248656 | | 3 3 | 1 1 | 70 | | -0.248656 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.346614 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.346614 | | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | -0.230911 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | 0.230911 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.442396 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.442396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9284 Printed all single excitations greater than 0.073357 Printed all double excitations greater than 0.186061 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= 0.523636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396821 10.798055 2 0.524248 14.265521 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= 0.524248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396804 10.797580 2 0.524224 14.264849 Converged root to diff. 0.000025 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.806995457399410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4105 % Double Excitation Contribution : 98.5895 % ||T1||/||T2|| : 0.1196 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 | | 0.040094 | | 2 2 | 1 1 | 55 | | -0.069018 | | 3 3 | 1 1 | 70 | | -0.069018 | | 5 5 | 1 1 | 85 | | 0.024527 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363530 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363530 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.756813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9213 Printed all single excitations greater than 0.023753 Printed all double excitations greater than 0.198585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2153 % Double Excitation Contribution : 98.7847 % ||T1||/||T2|| : 0.1109 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 | | -0.039067 | | 2 2 | 1 1 | 55 | | -0.067251 | | 3 3 | 1 1 | 70 | | 0.067251 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 17 17 | 21278 | 0.384023 | | 7 7 1 1 | 1 1 2 2 | 17 17 | 24764 | -0.384023 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.498689 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.498689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8960 Printed all single excitations greater than 0.022048 Printed all double excitations greater than 0.198781 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400464 10.897173 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.400464 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.400367 10.894549 Converged root to diff. 0.000096 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.930851716485847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4396 % Double Excitation Contribution : 98.5604 % ||T1||/||T2|| : 0.1209 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 | | 0.039807 | | 2 2 | 1 1 | 55 | | -0.069867 | | 3 3 | 1 1 | 70 | | -0.069867 | | 5 5 | 1 1 | 85 | | 0.024998 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.363699 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.363699 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | -0.756271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9211 Printed all single excitations greater than 0.023997 Printed all double excitations greater than 0.198555 -------------------------- 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= 0.614277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3966633484 10.7937587750 2 0.5253980630 14.2968085548 3 0.5640500995 15.3485839717 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.934555690637666 @@ 1 2 -108.805820976050001 @@ 1 3 -108.767168939504231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5334 % Double Excitation Contribution (+/-): 0.0752 % / 99.3914 % ||T1||/||T2|| : 0.0732 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 | | 0.047070 | | 3 3 | 1 1 | 70 | | -0.047070 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.956169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.014607 Printed all double excitations greater than 0.199466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8637 % Double Excitation Contribution (+/-): 0.4654 % / 1.6709 % ||T1||/||T2|| : 6.7682 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 | | 0.959626 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049814 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.6648 % Double Excitation Contribution (+/-): 58.8432 % / 5.4920 % ||T1||/||T2|| : 0.7446 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 | | 0.400060 | | 3 3 | 1 1 | 70 | | 0.400060 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.730917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.119440 Printed all double excitations greater than 0.160418 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= 0.564050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398184 10.835126 2 0.525718 14.305521 3 0.565763 15.395204 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= 0.565763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.398133 10.833737 2 0.525708 14.305252 3 0.565729 15.394280 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.765489638870946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5361 % Double Excitation Contribution (+/-): 0.0752 % / 99.3888 % ||T1||/||T2|| : 0.0734 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 | | 0.047198 | | 3 3 | 1 1 | 70 | | -0.047198 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.956078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.014643 Printed all double excitations greater than 0.199463 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8749 % Double Excitation Contribution (+/-): 0.4628 % / 1.6623 % ||T1||/||T2|| : 6.7865 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 | | 0.959763 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049677 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.197863 Printed all double excitations greater than 0.029156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.0838 % Double Excitation Contribution (+/-): 56.6210 % / 5.2952 % ||T1||/||T2|| : 0.7843 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 | | 0.414060 | | 3 3 | 1 1 | 70 | | 0.414060 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.716932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9257 Printed all single excitations greater than 0.123424 Printed all double excitations greater than 0.157374 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= 0.525708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399310 10.865788 2 0.525961 14.312132 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= 0.525961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399303 10.865588 2 0.525961 14.312114 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.805258497757990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5390 % Double Excitation Contribution (+/-): 0.0752 % / 99.3858 % ||T1||/||T2|| : 0.0736 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 | | 0.047342 | | 3 3 | 1 1 | 70 | | -0.047342 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.956004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.014683 Printed all double excitations greater than 0.199460 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8837 % Double Excitation Contribution (+/-): 0.4608 % / 1.6554 % ||T1||/||T2|| : 6.8009 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 | | 0.959847 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.049559 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.049559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.197872 Printed all double excitations greater than 0.029095 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.399303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402833 10.961654 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402739 10.959080 Converged root to diff. 0.000095 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.928480240135258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5502 % Double Excitation Contribution (+/-): 0.0751 % / 99.3747 % ||T1||/||T2|| : 0.0744 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 | | 0.047887 | | 3 3 | 1 1 | 70 | | -0.047887 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.955773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.014835 Printed all double excitations greater than 0.199449 ******************************************************************************* -------------------------- 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= 0.614614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4051067799 11.0235162346 2 0.5259595613 14.3120877024 3 0.5398678276 14.6905508783 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.926112259100549 @@ 2 2 -108.805259477690385 @@ 2 3 -108.791351211466690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8762 % Double Excitation Contribution : 61.1238 % ||T1||/||T2|| : 0.7975 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 | | 0.605741 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.216748 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.574301 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.403133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.124702 Printed all double excitations greater than 0.156363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0355 % Double Excitation Contribution : 60.9645 % ||T1||/||T2|| : 0.8002 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 | | 0.606758 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.489459 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.533540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.124957 Printed all double excitations greater than 0.156159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9579 % Double Excitation Contribution : 10.0421 % ||T1||/||T2|| : 2.9930 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 | | 0.922450 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.075619 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.070516 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.124315 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.147690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.189692 Printed all double excitations greater than 0.063379 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= 0.539868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407077 11.077135 2 0.528307 14.375962 3 0.541146 14.725343 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= 0.541146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407041 11.076140 2 0.528280 14.375219 3 0.541128 14.724839 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.790091130322509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8919 % Double Excitation Contribution : 60.1081 % ||T1||/||T2|| : 0.8147 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 | | 0.613742 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215399 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.569643 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.398141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.126320 Printed all double excitations greater than 0.155059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3054 % Double Excitation Contribution : 60.6946 % ||T1||/||T2|| : 0.8047 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 | | 0.608784 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.478221 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.538917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.125388 Printed all double excitations greater than 0.155813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5193 % Double Excitation Contribution : 9.4807 % ||T1||/||T2|| : 3.0899 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 | | 0.926658 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | -0.075527 | | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.064641 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.119597 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.136470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.190283 Printed all double excitations greater than 0.061581 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= 0.528280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407370 11.085090 2 0.528660 14.385573 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= 0.528660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407359 11.084799 2 0.528652 14.385354 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.802566995710123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0563 % Double Excitation Contribution : 59.9437 % ||T1||/||T2|| : 0.8175 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 | | 0.615030 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.215195 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.568917 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.397283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.126580 Printed all double excitations greater than 0.154847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3262 % Double Excitation Contribution : 60.6738 % ||T1||/||T2|| : 0.8051 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 | | 0.608927 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.476599 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.539766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.125421 Printed all double excitations greater than 0.155787 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410228 11.162864 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410167 11.161198 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.921052529481869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5586 % Double Excitation Contribution : 58.4414 % ||T1||/||T2|| : 0.8433 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 | | 0.626665 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.213255 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.561966 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.389710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.128932 Printed all double excitations greater than 0.152894 ******************************************************************************* -------------------------- 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= 0.544709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3739716707 10.1762868149 2 0.4232973048 11.5185055948 3 0.4760081508 12.9528406797 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.957247368329561 @@ 2 2 -108.907921734268299 @@ 2 3 -108.855210888181560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9397 % Double Excitation Contribution (+/-): 0.1716 % / 7.8887 % ||T1||/||T2|| : 3.3774 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 | | 0.937838 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.177754 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.165285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191770 Printed all double excitations greater than 0.056781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8038 % Double Excitation Contribution (+/-): 19.0457 % / 75.1505 % ||T1||/||T2|| : 0.2482 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 | | -0.051315 | | 2 1 | 1 2 | 16 | | 0.151581 | | 6 5 | 1 1 | 66 | | 0.154964 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.417316 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.591629 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.555811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.048182 Printed all double excitations greater than 0.194109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1347 % Double Excitation Contribution (+/-): 29.9969 % / 39.8685 % ||T1||/||T2|| : 0.6568 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 | | 0.526040 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.527143 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.407403 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.434862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.109790 Printed all double excitations greater than 0.167171 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= 0.476008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374649 10.194709 2 0.426041 11.593177 3 0.478892 13.031305 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= 0.478892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374622 10.193983 2 0.425930 11.590136 3 0.478774 13.028106 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= 0.478774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374622 10.193994 2 0.425934 11.590256 3 0.478779 13.028235 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.852440212554086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2336 % Double Excitation Contribution (+/-): 0.1722 % / 7.5942 % ||T1||/||T2|| : 3.4461 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 | | 0.939360 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.174561 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.160296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192077 Printed all double excitations greater than 0.055737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7466 % Double Excitation Contribution (+/-): 18.7463 % / 75.5072 % ||T1||/||T2|| : 0.2469 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 | | -0.052639 | | 2 1 | 1 2 | 16 | | 0.154251 | | 6 5 | 1 1 | 66 | | 0.149994 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.413909 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.591293 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.560354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.047944 Printed all double excitations greater than 0.194168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9059 % Double Excitation Contribution (+/-): 30.4832 % / 40.6109 % ||T1||/||T2|| : 0.6376 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 | | 0.514348 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.531289 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.414978 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.436226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.107528 Printed all double excitations greater than 0.168635 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= 0.425934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375108 10.207218 2 0.427949 11.645098 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= 0.427949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375106 10.207152 2 0.427875 11.643059 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.903344482999955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4421 % Double Excitation Contribution (+/-): 0.1729 % / 7.3850 % ||T1||/||T2|| : 3.4973 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 | | 0.940437 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.172214 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.156715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192294 Printed all double excitations greater than 0.054983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7154 % Double Excitation Contribution (+/-): 18.5297 % / 75.7549 % ||T1||/||T2|| : 0.2462 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 | | -0.053646 | | 2 1 | 1 2 | 16 | | 0.156162 | | 6 5 | 1 1 | 66 | | 0.146579 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.411426 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.591086 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.563494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.047814 Printed all double excitations greater than 0.194201 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375556 10.219401 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375556 10.219403 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.955662894780943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6287 % Double Excitation Contribution (+/-): 0.1741 % / 7.1973 % ||T1||/||T2|| : 3.5449 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 | | 0.941404 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.170044 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.153507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192488 Printed all double excitations greater than 0.054300 ******************************************************************************* -------------------------- 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= 0.614614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4051067799 11.0235162346 2 0.5259595613 14.3120877024 3 0.5398678276 14.6905508783 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.926112259100535 @@ 3 2 -108.805259477690385 @@ 3 3 -108.791351211466676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.8762 % Double Excitation Contribution : 61.1238 % ||T1||/||T2|| : 0.7975 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 | | 0.605741 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.574301 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.216748 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.403133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.124702 Printed all double excitations greater than 0.156363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0355 % Double Excitation Contribution : 60.9645 % ||T1||/||T2|| : 0.8002 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 | | 0.606758 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.533540 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.489459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.124957 Printed all double excitations greater than 0.156159 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9579 % Double Excitation Contribution : 10.0421 % ||T1||/||T2|| : 2.9930 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 | | 0.922450 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.075619 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.124315 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.070516 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.147690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.189692 Printed all double excitations greater than 0.063379 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= 0.539868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407077 11.077135 2 0.528307 14.375962 3 0.541146 14.725343 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= 0.541146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407041 11.076140 2 0.528280 14.375219 3 0.541128 14.724839 Converged root to diff. 0.000018 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.790091130322509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.8919 % Double Excitation Contribution : 60.1081 % ||T1||/||T2|| : 0.8147 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 | | 0.613742 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.569643 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215399 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.398141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.126320 Printed all double excitations greater than 0.155059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3054 % Double Excitation Contribution : 60.6946 % ||T1||/||T2|| : 0.8047 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 | | 0.608784 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.538917 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.478221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.125388 Printed all double excitations greater than 0.155813 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5193 % Double Excitation Contribution : 9.4807 % ||T1||/||T2|| : 3.0899 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 | | 0.926658 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | -0.075527 | | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.119597 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.064641 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.136470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.190283 Printed all double excitations greater than 0.061581 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= 0.528280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407370 11.085090 2 0.528660 14.385573 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= 0.528660 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.407359 11.084799 2 0.528652 14.385354 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.802566995710123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.0563 % Double Excitation Contribution : 59.9437 % ||T1||/||T2|| : 0.8175 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 | | 0.615030 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.568917 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.215195 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.397283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.126580 Printed all double excitations greater than 0.154847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.3262 % Double Excitation Contribution : 60.6738 % ||T1||/||T2|| : 0.8051 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 | | 0.608927 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.539766 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.476599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9430 Printed all single excitations greater than 0.125421 Printed all double excitations greater than 0.155787 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.407359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410228 11.162864 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410167 11.161198 Converged root to diff. 0.000061 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.921052529481855 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.5586 % Double Excitation Contribution : 58.4414 % ||T1||/||T2|| : 0.8433 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 | | 0.626665 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.561966 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.213255 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.389710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.128932 Printed all double excitations greater than 0.152894 ******************************************************************************* -------------------------- 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= 0.544709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3739716707 10.1762868149 2 0.4232973048 11.5185055948 3 0.4760081508 12.9528406797 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.957247368329561 @@ 3 2 -108.907921734268299 @@ 3 3 -108.855210888181574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9397 % Double Excitation Contribution (+/-): 0.1716 % / 7.8887 % ||T1||/||T2|| : 3.3774 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 | | 0.937838 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.177754 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.165285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.191770 Printed all double excitations greater than 0.056781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.8038 % Double Excitation Contribution (+/-): 19.0457 % / 75.1505 % ||T1||/||T2|| : 0.2482 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 | | -0.051315 | | 3 1 | 1 2 | 16 | | 0.151581 | | 7 5 | 1 1 | 66 | | 0.154964 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.591629 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.417316 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.555811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9395 Printed all single excitations greater than 0.048182 Printed all double excitations greater than 0.194109 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.1347 % Double Excitation Contribution (+/-): 29.9969 % / 39.8685 % ||T1||/||T2|| : 0.6568 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 | | 0.526040 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.407403 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.527143 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.434862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.109790 Printed all double excitations greater than 0.167171 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= 0.476008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374649 10.194709 2 0.426041 11.593177 3 0.478892 13.031305 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= 0.478892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374622 10.193983 2 0.425930 11.590136 3 0.478774 13.028106 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= 0.478774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374622 10.193994 2 0.425934 11.590256 3 0.478779 13.028235 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.852440212554086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2336 % Double Excitation Contribution (+/-): 0.1722 % / 7.5942 % ||T1||/||T2|| : 3.4461 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 | | 0.939360 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.174561 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.160296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192077 Printed all double excitations greater than 0.055737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7466 % Double Excitation Contribution (+/-): 18.7463 % / 75.5072 % ||T1||/||T2|| : 0.2469 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 | | -0.052639 | | 3 1 | 1 2 | 16 | | 0.154251 | | 7 5 | 1 1 | 66 | | 0.149994 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.591293 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.413909 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.560354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.047944 Printed all double excitations greater than 0.194168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9059 % Double Excitation Contribution (+/-): 30.4832 % / 40.6109 % ||T1||/||T2|| : 0.6376 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 | | 0.514348 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.414978 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.531289 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.436226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.107528 Printed all double excitations greater than 0.168635 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= 0.425934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375108 10.207218 2 0.427949 11.645098 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= 0.427949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375106 10.207152 2 0.427875 11.643059 Converged root to diff. 0.000075 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.903344482999941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4421 % Double Excitation Contribution (+/-): 0.1729 % / 7.3850 % ||T1||/||T2|| : 3.4973 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 | | 0.940437 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.172214 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.156715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.192294 Printed all double excitations greater than 0.054983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7154 % Double Excitation Contribution (+/-): 18.5297 % / 75.7549 % ||T1||/||T2|| : 0.2462 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 | | -0.053646 | | 3 1 | 1 2 | 16 | | 0.156162 | | 7 5 | 1 1 | 66 | | 0.146579 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.591086 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.411426 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.563494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9407 Printed all single excitations greater than 0.047814 Printed all double excitations greater than 0.194201 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375106 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375556 10.219401 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375556 10.219403 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.955662894780943 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6287 % Double Excitation Contribution (+/-): 0.1741 % / 7.1973 % ||T1||/||T2|| : 3.5449 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 | | 0.941404 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.170044 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.153507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.192488 Printed all double excitations greater than 0.054300 ******************************************************************************* -------------------------- 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= 0.624020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4624815491 12.5847631223 2 0.5197136772 14.1421285500 3 0.5353240674 14.5669088743 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.868737489937203 @@ 4 2 -108.811505361804763 @@ 4 3 -108.795894971644458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0295 % Double Excitation Contribution : 99.9705 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | -0.011529 | | 2 3 | 11 1 | 42 | | -0.003642 | | 3 2 | 4 1 | 20 | | 0.011529 | | 3 2 | 11 1 | 27 | | 0.003642 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482785 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482785 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482785 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.003435 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5850 % Double Excitation Contribution : 99.4150 % ||T1||/||T2|| : 0.0767 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 | | -0.045774 | | 3 2 | 1 1 | 17 | | -0.045774 | | 4 1 | 1 2 | 9 | | -0.029070 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.582709 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.214455 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.499230 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.499230 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.214455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.015298 Printed all double excitations greater than 0.199414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9012 % Double Excitation Contribution : 93.0988 % ||T1||/||T2|| : 0.2723 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 | | 0.177790 | | 3 2 | 1 1 | 17 | | 0.177790 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.359572 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.594736 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.594736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9486 Printed all single excitations greater than 0.052540 Printed all double excitations greater than 0.192975 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= 0.535324 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464983 12.652826 2 0.523742 14.251752 3 0.537868 14.636133 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= 0.537868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464913 12.650922 2 0.523632 14.248760 3 0.537798 14.634215 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.793421510194904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | -0.011548 | | 2 3 | 11 1 | 42 | | -0.003644 | | 3 2 | 4 1 | 20 | | 0.011548 | | 3 2 | 11 1 | 27 | | 0.003644 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482709 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482709 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482709 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.003440 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6398 % Double Excitation Contribution : 99.3602 % ||T1||/||T2|| : 0.0802 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 | | -0.048680 | | 3 2 | 1 1 | 17 | | -0.048680 | | 4 1 | 1 2 | 9 | | -0.028608 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.563808 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.220387 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.506951 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.506951 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.220387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.015997 Printed all double excitations greater than 0.199359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.6342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6934 % Double Excitation Contribution : 92.3066 % ||T1||/||T2|| : 0.2887 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 | | 0.188042 | | 3 2 | 1 1 | 17 | | 0.188042 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.349008 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.596555 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.596555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.055474 Printed all double excitations greater than 0.192153 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= 0.523632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465302 12.661515 2 0.524247 14.265498 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= 0.524247 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465285 12.661058 2 0.524221 14.264787 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.806997753285160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | -0.011549 | | 2 3 | 11 1 | 42 | | -0.003645 | | 3 2 | 4 1 | 20 | | 0.011549 | | 3 2 | 11 1 | 27 | | 0.003645 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482703 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482703 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482703 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.003440 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6496 % Double Excitation Contribution : 99.3504 % ||T1||/||T2|| : 0.0809 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 | | -0.049172 | | 3 2 | 1 1 | 17 | | -0.049172 | | 4 1 | 1 2 | 9 | | -0.028551 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.561317 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.220889 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.508025 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.508025 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.220889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.016120 Printed all double excitations greater than 0.199349 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466860 12.703901 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466818 12.702774 Converged root to diff. 0.000041 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.864400680220754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0297 % Double Excitation Contribution : 99.9703 % ||T1||/||T2|| : 0.0172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 4 1 | 35 | | -0.011564 | | 2 3 | 11 1 | 42 | | -0.003647 | | 3 2 | 4 1 | 20 | | 0.011564 | | 3 2 | 11 1 | 27 | | 0.003647 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.482659 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.482659 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.482659 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.482659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.003445 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- 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= 0.618042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3965472003 10.7905982247 2 0.4479263829 12.1886969025 3 0.5135878615 13.9754366257 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.934671838725464 @@ 4 2 -108.883292656139503 @@ 4 3 -108.817631177492942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5331 % Double Excitation Contribution (+/-): 0.0752 % / 99.3917 % ||T1||/||T2|| : 0.0732 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 | | -0.047054 | | 3 2 | 1 1 | 17 | | -0.047054 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483486 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472691 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472691 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.014602 Printed all double excitations greater than 0.199466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9515 % Double Excitation Contribution (+/-): 0.2189 % / 97.8296 % ||T1||/||T2|| : 0.1411 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 | | 0.093770 | | 3 2 | 1 1 | 17 | | -0.093770 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.469903 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.469105 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.469105 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.469903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.027939 Printed all double excitations greater than 0.198039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0181 % Double Excitation Contribution (+/-): 0.7544 % / 97.2275 % ||T1||/||T2|| : 0.1435 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 | | 0.093983 | | 3 2 | 1 1 | 17 | | -0.093983 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.887640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8975 Printed all single excitations greater than 0.028412 Printed all double excitations greater than 0.197972 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= 0.513588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399660 10.875310 2 0.451636 12.289634 3 0.518342 14.104809 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= 0.518342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399524 10.871608 2 0.451474 12.285233 3 0.518137 14.099230 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= 0.518137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.399530 10.871769 2 0.451481 12.285422 3 0.518146 14.099470 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.813073051705828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5404 % Double Excitation Contribution (+/-): 0.0751 % / 99.3845 % ||T1||/||T2|| : 0.0737 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 | | -0.047411 | | 3 2 | 1 1 | 17 | | -0.047411 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483462 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472521 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472521 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.014702 Printed all double excitations greater than 0.199459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0274 % Double Excitation Contribution (+/-): 0.2161 % / 97.7565 % ||T1||/||T2|| : 0.1439 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 | | 0.095610 | | 3 2 | 1 1 | 17 | | -0.095610 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.472102 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.468048 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.468048 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.472102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.028477 Printed all double excitations greater than 0.197962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2373 % Double Excitation Contribution (+/-): 0.7700 % / 96.9928 % ||T1||/||T2|| : 0.1513 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 | | 0.099333 | | 3 2 | 1 1 | 17 | | -0.099333 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.887205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8983 Printed all single excitations greater than 0.029915 Printed all double excitations greater than 0.197750 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= 0.451481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401413 10.923004 2 0.453694 12.345642 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= 0.453694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.401352 10.921337 2 0.453623 12.343717 Converged root to diff. 0.000071 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.877595755871937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5454 % Double Excitation Contribution (+/-): 0.0752 % / 99.3794 % ||T1||/||T2|| : 0.0741 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 | | -0.047657 | | 3 2 | 1 1 | 17 | | -0.047657 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483467 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472398 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472398 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.014771 Printed all double excitations greater than 0.199454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.3437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0761 % Double Excitation Contribution (+/-): 0.2146 % / 97.7093 % ||T1||/||T2|| : 0.1456 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 | | 0.096773 | | 3 2 | 1 1 | 17 | | -0.096773 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.473377 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.467347 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.467347 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.473377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.028817 Printed all double excitations greater than 0.197913 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.401352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402777 10.960131 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.402777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.402739 10.959091 Converged root to diff. 0.000038 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.928479856796031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5487 % Double Excitation Contribution (+/-): 0.0752 % / 99.3761 % ||T1||/||T2|| : 0.0743 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 | | -0.047813 | | 3 2 | 1 1 | 17 | | -0.047813 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.483466 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.472321 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.472321 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.483466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.014815 Printed all double excitations greater than 0.199451 ******************************************************************************* -------------------------- 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= 0.573296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2478394582 6.7440547202 2 0.3877947388 10.5524316332 3 0.5581433689 15.1878536561 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.083379580797953 @@ 5 2 -108.943424300186422 @@ 5 3 -108.773075670100482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7533 % Double Excitation Contribution : 4.2467 % ||T1||/||T2|| : 4.7485 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 | | 0.684144 | | 7 3 | 1 1 | 73 | | -0.684144 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.060727 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057063 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.060727 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195707 Printed all double excitations greater than 0.041215 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2063 % Double Excitation Contribution : 3.7937 % ||T1||/||T2|| : 5.0358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 30 | | -0.250275 | | 5 1 | 3 2 | 31 | | -0.214695 | | 6 2 | 1 1 | 57 | | 0.634510 | | 7 3 | 1 1 | 73 | | 0.634510 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056677 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.196170 Printed all double excitations greater than 0.038955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4221 % Double Excitation Contribution : 7.5779 % ||T1||/||T2|| : 3.4923 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 | | 0.923200 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.072437 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.056263 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.091418 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.091418 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057094 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9402 Printed all single excitations greater than 0.192273 Printed all double excitations greater than 0.055056 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= 0.558143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248099 6.751119 2 0.388521 10.572207 3 0.558267 15.191210 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= 0.558267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248097 6.751064 2 0.388516 10.572061 3 0.558266 15.191188 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.772953131918044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7541 % Double Excitation Contribution : 4.2459 % ||T1||/||T2|| : 4.7489 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 | | 0.684139 | | 7 3 | 1 1 | 73 | | -0.684139 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.060653 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057020 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.060653 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195708 Printed all double excitations greater than 0.041211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2031 % Double Excitation Contribution : 3.7969 % ||T1||/||T2|| : 5.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 30 | | -0.250906 | | 5 1 | 3 2 | 31 | | -0.215214 | | 6 2 | 1 1 | 57 | | 0.634166 | | 7 3 | 1 1 | 73 | | 0.634166 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056654 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.196166 Printed all double excitations greater than 0.038971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4341 % Double Excitation Contribution : 7.5659 % ||T1||/||T2|| : 3.4953 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 | | 0.923195 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.072348 | | 6 1 2 1 | 4 1 1 2 | 60 28 | 3165 | 0.056210 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.091318 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.091318 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.057043 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.057043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9401 Printed all single excitations greater than 0.192285 Printed all double excitations greater than 0.055012 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= 0.388516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250743 6.823068 2 0.395606 10.764977 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= 0.395606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250642 6.820315 2 0.395343 10.757820 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= 0.395343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.250646 6.820412 2 0.395352 10.758064 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.935867456866305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7642 % Double Excitation Contribution : 4.2358 % ||T1||/||T2|| : 4.7548 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 | | 0.684041 | | 7 3 | 1 1 | 73 | | -0.684041 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.059734 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056627 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.059734 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.056627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195718 Printed all double excitations greater than 0.041162 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1730 % Double Excitation Contribution : 3.8270 % ||T1||/||T2|| : 5.0130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 2 2 | 30 | | -0.257069 | | 5 1 | 3 2 | 31 | | -0.220257 | | 6 2 | 1 1 | 57 | | 0.630754 | | 7 3 | 1 1 | 73 | | 0.630754 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056379 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.056379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.196136 Printed all double excitations greater than 0.039125 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.250646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252578 6.872997 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.252578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252555 6.872370 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.078664079593338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7735 % Double Excitation Contribution : 4.2265 % ||T1||/||T2|| : 4.7603 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 | | 0.683981 | | 7 3 | 1 1 | 73 | | -0.683981 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.059061 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.056304 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.059061 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.056304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 ******************************************************************************* -------------------------- 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= 0.521973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1467231897 3.9925410866 2 0.1922777932 5.2321449065 3 0.5134559582 13.9718473525 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.184495849355329 @@ 5 2 -109.138941245801618 @@ 5 3 -108.817763080861681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3245 % Double Excitation Contribution (+/-): 0.1705 % / 0.5049 % ||T1||/||T2|| : 12.1262 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 | | 0.688572 | | 7 3 | 1 1 | 73 | | 0.688572 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003313 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003313 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003809 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004740 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003795 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004025 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003809 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004740 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003795 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004025 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010710 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005075 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008199 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004629 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003707 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004189 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004551 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004142 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004142 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004551 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003866 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008199 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008979 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004819 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004629 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007108 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005498 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003890 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003327 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003340 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004091 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010710 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005075 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003707 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004189 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005509 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004346 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006435 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003772 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006435 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003772 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010712 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004123 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003321 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005806 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010712 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003321 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005806 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005083 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003708 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004081 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004217 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004496 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011304 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003964 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005356 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004076 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007165 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009201 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010973 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007215 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010973 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007215 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006892 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003953 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003711 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003374 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005509 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004346 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010712 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003321 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003772 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004217 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004496 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006435 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003772 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005806 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010712 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004123 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003321 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005806 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005083 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003708 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004081 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006435 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010973 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007215 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005356 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006892 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003953 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003711 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004076 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007165 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009201 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010973 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007215 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011304 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003964 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003374 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003866 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008979 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004819 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004091 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007108 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005498 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003890 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003327 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2811 % Double Excitation Contribution (+/-): 0.1135 % / 0.6053 % ||T1||/||T2|| : 11.7517 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 | | -0.691953 | | 7 3 | 1 1 | 73 | | 0.691953 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003683 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004629 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003651 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003914 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003683 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004629 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003651 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003914 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010140 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004651 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007895 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012347 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007105 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005663 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004153 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003662 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009825 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007019 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004013 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005061 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004117 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003970 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004205 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004373 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004373 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005410 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007895 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004409 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012347 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004355 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007105 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009825 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007019 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005061 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004117 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003970 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004205 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005663 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010140 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004651 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004153 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003662 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004013 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005279 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004409 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.006048 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003755 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003631 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010818 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004137 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003558 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005835 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003881 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004471 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003810 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004043 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004535 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004296 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.011468 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003915 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004058 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005183 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004842 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004374 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.007400 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003403 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009435 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010825 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007135 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003493 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004062 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005279 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004409 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003881 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004535 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004296 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006048 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003755 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003631 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010818 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004137 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003558 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005835 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004471 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003810 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004043 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003493 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005183 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004842 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004058 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003403 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004374 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007400 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009435 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010825 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007135 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011468 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003915 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004062 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005143 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005697 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006861 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005778 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004767 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006334 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004361 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005143 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005697 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005410 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006861 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004409 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004355 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005778 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004767 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006334 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5655 % Double Excitation Contribution (+/-): 0.3739 % / 2.0606 % ||T1||/||T2|| : 6.3306 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 | | 0.874505 | | 5 1 | 2 2 | 30 | | 0.303990 | | 5 1 | 3 2 | 31 | | 0.326101 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043646 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043646 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.044444 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.044444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197551 Printed all double excitations greater than 0.031206 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= 0.513456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146772 3.993873 2 0.192382 5.234985 3 0.513497 13.972968 Converged root to diff. -0.000041 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.817721900910769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3245 % Double Excitation Contribution (+/-): 0.1705 % / 0.5049 % ||T1||/||T2|| : 12.1263 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 | | 0.688572 | | 7 3 | 1 1 | 73 | | 0.688572 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003313 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003313 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003809 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004739 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003795 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004024 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003809 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004739 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003795 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004024 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010710 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005075 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008199 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004629 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003707 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004190 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004551 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.004141 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.004141 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004551 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003866 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008199 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008980 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004819 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004629 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007108 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005498 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003890 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003327 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003340 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004091 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010710 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005075 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003707 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004190 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005509 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004346 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006435 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003798 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003772 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006435 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003772 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010712 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004123 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003321 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005806 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010712 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003321 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005806 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005083 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003708 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004081 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004216 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004496 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011303 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003964 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005356 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004077 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007165 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009201 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010973 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007215 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010973 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007215 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006892 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003953 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003711 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003374 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004076 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005509 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004346 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010712 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003321 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003772 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004216 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004496 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006435 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003798 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003772 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005806 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010712 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004123 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003321 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005806 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005083 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003708 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004081 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006435 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010973 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007215 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005356 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006892 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003953 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003711 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004077 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007165 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009201 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010973 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007215 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011303 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003964 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003374 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004076 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003866 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.008980 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004819 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004091 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007108 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005498 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003890 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003327 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.003287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2813 % Double Excitation Contribution (+/-): 0.1135 % / 0.6052 % ||T1||/||T2|| : 11.7536 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 | | -0.691949 | | 7 3 | 1 1 | 73 | | 0.691949 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003684 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004629 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003652 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003914 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003684 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004629 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003652 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003914 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010132 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004649 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.007897 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012357 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007111 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005666 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004150 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003658 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009820 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.007018 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.004011 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005060 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004116 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003969 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004204 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004373 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004373 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005409 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.007897 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004405 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012357 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004353 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007111 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009820 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.007018 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005060 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004116 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003969 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004204 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005666 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010132 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004649 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004150 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003658 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004011 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005279 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004409 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.006046 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003755 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003631 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010814 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004137 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003558 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005834 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003882 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004469 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003808 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004042 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004539 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004294 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.011462 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003913 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004058 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005182 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004840 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004366 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.007394 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003403 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009430 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010820 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007135 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003492 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004061 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005279 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004409 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003882 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004539 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004294 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006046 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003755 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003631 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010814 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004137 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003558 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005834 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004469 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003808 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004042 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003492 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005182 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004840 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004058 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003403 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004366 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007394 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009430 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010820 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007135 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011462 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003913 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004061 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005143 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005695 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006856 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005776 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004765 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006332 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004360 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005143 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005695 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005409 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006856 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004405 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004353 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005776 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004765 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006332 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003391 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5672 % Double Excitation Contribution (+/-): 0.3736 % / 2.0592 % ||T1||/||T2|| : 6.3328 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 | | 0.874520 | | 5 1 | 2 2 | 30 | | 0.303979 | | 5 1 | 3 2 | 31 | | 0.326106 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043627 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043627 | | 5 2 2 1 | 2 2 1 2 | 34 17 | (-) 14242 | -0.044425 | | 8 3 2 1 | 2 2 1 2 | 34 17 | (-) 20965 | -0.044425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031195 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= 0.192382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148562 4.042576 2 0.195600 5.322544 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= 0.195600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148548 4.042207 2 0.195574 5.321842 Converged root to diff. 0.000026 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.135644929888500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3313 % Double Excitation Contribution (+/-): 0.1697 % / 0.4990 % ||T1||/||T2|| : 12.1877 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 | | 0.688342 | | 7 3 | 1 1 | 73 | | 0.688342 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003326 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003326 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003819 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004740 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003805 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004025 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003819 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004740 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003805 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004025 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010559 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.005005 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008036 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004553 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003603 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004162 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004487 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003993 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003993 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004487 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003978 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008036 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009038 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004898 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004553 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007007 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005443 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003862 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003305 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003310 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004133 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010559 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.005005 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003603 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004162 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005494 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004343 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006387 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003787 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003774 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006387 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003774 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010652 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004106 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003314 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005796 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010652 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003314 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005796 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005037 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003663 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004074 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004168 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004425 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011150 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003923 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005353 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003921 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007053 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009099 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010917 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007205 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010917 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007205 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006859 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003948 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003703 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003378 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004066 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005494 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004343 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010652 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003314 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003774 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004168 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004425 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006387 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003787 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003774 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005796 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010652 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004106 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003314 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005796 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005037 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003663 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004074 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006387 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010917 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007205 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005353 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006859 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003948 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003703 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003921 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007053 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009099 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010917 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007205 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011150 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003923 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003378 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004066 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003978 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009038 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004898 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004133 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007007 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005443 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003862 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003305 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2844 % Double Excitation Contribution (+/-): 0.1118 % / 0.6038 % ||T1||/||T2|| : 11.7787 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 | | -0.691732 | | 7 3 | 1 1 | 73 | | 0.691732 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.003705 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.004643 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.003671 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | -0.003925 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003705 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004643 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003671 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.003925 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.009984 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004573 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008230 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | 0.012626 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007361 | | 5 2 1 2 | 21 2 1 1 | 21 56 | (-) 6346 | -0.005790 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004040 | | 5 2 1 2 | 6 2 2 1 | 34 56 | (-) 6359 | -0.003538 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009758 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | 0.006994 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003977 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.005046 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | -0.004102 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | -0.003936 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004177 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.004312 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004312 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.005215 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008230 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.004329 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.012626 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.004249 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007361 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009758 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | -0.006994 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.005046 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | 0.004102 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | 0.003936 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004177 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (-) 8123 | 0.005790 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.009984 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004573 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.004040 | | 1 3 5 3 | 13 2 1 1 | 101 71 | (-) 8151 | 0.003538 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.003977 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005269 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | 0.004409 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.005994 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003750 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | -0.003633 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.010752 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004126 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | 0.003555 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005825 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | 0.003885 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.004443 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003765 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.004040 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004499 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.004241 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.011348 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003884 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | 0.004068 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005191 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | 0.004831 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.004170 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.007297 | | 2 1 5 2 | 5 4 1 1 | 73 34 | (-) 15692 | 0.003404 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | 0.009350 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.010756 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.007122 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003484 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.004049 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005269 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004409 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.003885 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004499 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004241 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.005994 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003750 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003633 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010752 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004126 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003555 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005825 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004443 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003765 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004040 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003484 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005191 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | -0.004831 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004068 | | 7 1 1 3 | 14 4 2 1 | 30 42 | (-) 23036 | -0.003404 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.004170 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007297 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009350 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010756 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007122 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011348 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003884 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004049 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005117 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005667 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | 0.006770 | | 8 3 1 2 | 3 1 1 1 | 3 17 | (-) 27225 | -0.005769 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004737 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006300 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | -0.004353 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005117 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005667 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.005215 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | -0.006770 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.004329 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004249 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (-) 28074 | 0.005769 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004737 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006300 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | 0.004353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003384 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148548 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148778 4.048454 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148778 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148777 4.048429 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.182442012103635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3323 % Double Excitation Contribution (+/-): 0.1695 % / 0.4983 % ||T1||/||T2|| : 12.1966 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 | | 0.688325 | | 7 3 | 1 1 | 73 | | 0.688325 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 21 3 2 1 | 49 3 | (-) 279 | -0.003325 | | 6 1 2 1 | 8 3 1 1 | 64 3 | (-) 294 | -0.003325 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.003816 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.004740 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.003804 | | 7 1 3 1 | 9 3 1 2 | 81 30 | (-) 3416 | 0.004025 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.003816 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.004740 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | 0.003804 | | 1 1 5 1 | 8 3 1 2 | 96 30 | (-) 3431 | 0.004025 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.010538 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004995 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | 0.008014 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004542 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.003595 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.004158 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | -0.004479 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003977 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003977 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | -0.004479 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.003984 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008014 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.009043 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004904 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004542 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006990 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | 0.005434 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003857 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (+) 8345 | -0.003300 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003304 | | 7 3 3 3 | 1 2 1 1 | 73 71 | (+) 8123 | -0.004138 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | 0.010538 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004995 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | 0.003595 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | -0.004158 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005491 | | 6 2 1 1 | 4 1 2 1 | 20 1 | (-) 12900 | -0.004343 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.006382 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003786 | | 6 2 1 1 | 7 2 1 2 | 7 17 | (-) 14215 | 0.003774 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.006382 | | 6 2 1 1 | 12 2 2 2 | 28 17 | (-) 14236 | -0.003774 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010643 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004105 | | 5 2 2 1 | 5 1 1 1 | 37 1 | (-) 12917 | -0.003313 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005795 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010643 | | 5 2 2 1 | 27 1 1 1 | 59 1 | (-) 12939 | 0.003313 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005795 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.005031 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003659 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | 0.004073 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004161 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.004417 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.011134 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003918 | | 6 1 1 2 | 16 4 2 1 | 32 34 | (+) 15651 | -0.004225 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005353 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.003908 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.007042 | | 2 1 5 2 | 13 4 1 1 | 81 34 | (-) 15700 | -0.009088 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010911 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.007203 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010911 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | 0.007203 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006852 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | -0.003946 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | 0.003701 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003378 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.004064 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | 0.005491 | | 7 3 1 1 | 4 1 2 1 | 20 1 | (-) 19623 | -0.004343 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010643 | | 7 3 1 1 | 16 1 2 1 | 32 1 | (-) 19635 | 0.003313 | | 7 3 1 1 | 1 2 1 2 | 1 17 | (-) 20932 | -0.003774 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004161 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | -0.004417 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.006382 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003786 | | 7 3 1 1 | 15 2 1 2 | 15 17 | (-) 20946 | -0.003774 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005795 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010643 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004105 | | 5 3 3 1 | 5 1 1 1 | 45 1 | (-) 19648 | 0.003313 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005795 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.005031 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | -0.003659 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | 0.004073 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.006382 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010911 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | 0.007203 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005353 | | 7 1 1 3 | 16 4 1 1 | 16 42 | (+) 23022 | -0.004225 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006852 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003946 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003701 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | 0.003908 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | -0.007042 | | 5 1 3 3 | 25 4 1 1 | 65 42 | (-) 23071 | -0.009088 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010911 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.007203 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.011134 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | -0.003918 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | -0.003378 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | -0.004064 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | -0.003984 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | -0.009043 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004904 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (+) 28075 | 0.004138 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006990 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | -0.005434 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003857 | | 8 2 1 3 | 7 3 1 1 | 7 34 | (+) 28181 | 0.003300 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199331 Printed all double excitations greater than 0.003269 ******************************************************************************* -------------------------- 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= 0.704393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466325829 6.7112139708 2 0.5452266602 14.8363721321 3 0.6574305221 17.8895945281 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.084586456170484 @@ 6 2 -108.785992378829079 @@ 6 3 -108.673788516931609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6810 % Double Excitation Contribution : 7.3190 % ||T1||/||T2|| : 3.5585 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 | | 0.948700 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.061000 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155397 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.096078 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2499 % Double Excitation Contribution : 6.7501 % ||T1||/||T2|| : 3.7168 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 | | 0.900110 | | 5 2 | 2 1 | 34 | | 0.202673 | | 5 2 | 3 1 | 35 | | 0.259979 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.107400 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053114 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.059307 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3568 % Double Excitation Contribution : 65.6432 % ||T1||/||T2|| : 0.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.124629 | | 5 2 | 1 1 | 33 | | 0.192385 | | 5 2 | 2 1 | 34 | | -0.130118 | | 6 1 | 1 1 | 1 | | -0.490389 | | 6 1 | 1 2 | 17 | | 0.122971 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.587354 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.202201 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.437257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.117229 Printed all double excitations greater than 0.162041 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= 0.657431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247032 6.722082 2 0.546024 14.858059 3 0.659258 17.939329 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= 0.659258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247018 6.721691 2 0.545996 14.857297 3 0.659190 17.937462 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.672029427066150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7126 % Double Excitation Contribution : 7.2874 % ||T1||/||T2|| : 3.5668 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 | | 0.948846 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060850 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.155022 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.095815 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.061132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2941 % Double Excitation Contribution : 6.7059 % ||T1||/||T2|| : 3.7299 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 | | 0.900219 | | 5 2 | 2 1 | 34 | | 0.202899 | | 5 2 | 3 1 | 35 | | 0.260344 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.106412 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.053075 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.059189 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193178 Printed all double excitations greater than 0.051792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7766 % Double Excitation Contribution : 65.2234 % ||T1||/||T2|| : 0.7302 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 | | -0.124939 | | 5 2 | 1 1 | 33 | | 0.192960 | | 5 2 | 2 1 | 34 | | -0.134291 | | 6 1 | 1 1 | 1 | | -0.492640 | | 6 1 | 1 2 | 17 | | 0.122702 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | -0.585380 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | -0.200876 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | -0.435917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.117943 Printed all double excitations greater than 0.161522 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= 0.545996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247918 6.746194 2 0.547754 14.905144 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= 0.547754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247906 6.745857 2 0.547730 14.904490 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.783489080232400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7856 % Double Excitation Contribution : 7.2144 % ||T1||/||T2|| : 3.5862 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 | | 0.949186 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060511 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.154143 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.095192 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.060738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192651 Printed all double excitations greater than 0.053719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3902 % Double Excitation Contribution : 6.6098 % ||T1||/||T2|| : 3.7589 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 | | 0.900452 | | 5 2 | 2 1 | 34 | | 0.203409 | | 5 2 | 3 1 | 35 | | 0.261134 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.104271 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.052983 | | 6 1 1 1 | 1 18 2 2 | 17 45 | 12984 | -0.058925 | | 7 3 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193277 Printed all double excitations greater than 0.051419 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249943 6.801296 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249932 6.800990 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.081287239285842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9482 % Double Excitation Contribution : 7.0518 % ||T1||/||T2|| : 3.6305 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 | | 0.949947 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059744 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.152167 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.093781 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.059866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192819 Printed all double excitations greater than 0.053111 ******************************************************************************* -------------------------- 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= 0.682651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035496557 5.5388678860 2 0.5169015700 14.0656072213 3 0.6208324258 16.8937096676 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.127669383363695 @@ 6 2 -108.814317468976569 @@ 6 3 -108.710386613257270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4049 % Double Excitation Contribution (+/-): 0.2884 % / 1.3067 % ||T1||/||T2|| : 7.8545 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 | | 0.975024 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031913 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056802 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028813 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3756 % Double Excitation Contribution (+/-): 0.2386 % / 1.3858 % ||T1||/||T2|| : 7.7821 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 | | 0.863457 | | 5 2 | 2 1 | 34 | | 0.304365 | | 5 2 | 3 1 | 35 | | 0.358626 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.049656 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.037770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1065 % Double Excitation Contribution (+/-): 14.9524 % / 69.9411 % ||T1||/||T2|| : 0.4218 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 | | 0.185491 | | 6 1 | 1 1 | 1 | | -0.306864 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.517914 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.365575 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.584279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.077734 Printed all double excitations greater than 0.184275 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= 0.620832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204082 5.553353 2 0.517820 14.090592 3 0.623514 16.966677 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= 0.623514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204065 5.552883 2 0.517787 14.089707 3 0.623402 16.963628 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= 0.623402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204065 5.552903 2 0.517789 14.089744 3 0.623406 16.963745 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.707812853492385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4119 % Double Excitation Contribution (+/-): 0.2869 % / 1.3011 % ||T1||/||T2|| : 7.8721 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 | | 0.975028 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031936 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056640 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028725 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3918 % Double Excitation Contribution (+/-): 0.2370 % / 1.3712 % ||T1||/||T2|| : 7.8219 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 | | 0.863026 | | 5 2 | 2 1 | 34 | | 0.304920 | | 5 2 | 3 1 | 35 | | 0.359280 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.048985 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.037493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5846 % Double Excitation Contribution (+/-): 14.7144 % / 69.7010 % ||T1||/||T2|| : 0.4297 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 | | 0.188077 | | 6 1 | 1 1 | 1 | | -0.313484 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.514870 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.362482 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.584844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.078955 Printed all double excitations greater than 0.183756 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= 0.517789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204897 5.575526 2 0.519216 14.128583 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= 0.519216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204889 5.575308 2 0.519201 14.128167 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.812018444817099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4231 % Double Excitation Contribution (+/-): 0.2848 % / 1.2921 % ||T1||/||T2|| : 7.9004 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 | | 0.975028 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031969 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.056355 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028588 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.025213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.2347 % / 1.3486 % ||T1||/||T2|| : 7.8841 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 | | 0.862325 | | 5 2 | 2 1 | 34 | | 0.305898 | | 5 2 | 3 1 | 35 | | 0.360259 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.047991 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.036991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206978 5.632157 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206969 5.631921 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.124249729006792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4536 % Double Excitation Contribution (+/-): 0.2788 % / 1.2676 % ||T1||/||T2|| : 7.9790 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 | | 0.975060 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.031993 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.055583 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.028182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024871 ******************************************************************************* -------------------------- 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= 0.704393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466325829 6.7112139708 2 0.5452266602 14.8363721321 3 0.6574305221 17.8895945281 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.084586456170470 @@ 7 2 -108.785992378829064 @@ 7 3 -108.673788516931609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6810 % Double Excitation Contribution : 7.3190 % ||T1||/||T2|| : 3.5585 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 | | 0.948700 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.061000 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.096078 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155397 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192542 Printed all double excitations greater than 0.054107 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2499 % Double Excitation Contribution : 6.7501 % ||T1||/||T2|| : 3.7168 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 | | 0.900110 | | 5 3 | 2 1 | 42 | | 0.202673 | | 5 3 | 3 1 | 43 | | 0.259979 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053114 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.107400 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.059307 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.193132 Printed all double excitations greater than 0.051962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.3568 % Double Excitation Contribution : 65.6432 % ||T1||/||T2|| : 0.7235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.124629 | | 5 3 | 1 1 | 41 | | 0.192385 | | 5 3 | 2 1 | 42 | | -0.130118 | | 7 1 | 1 1 | 1 | | -0.490389 | | 7 1 | 1 2 | 17 | | 0.122971 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.202201 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.587354 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.437257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.117229 Printed all double excitations greater than 0.162041 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= 0.657431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247032 6.722082 2 0.546024 14.858059 3 0.659258 17.939329 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= 0.659258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247018 6.721691 2 0.545996 14.857297 3 0.659190 17.937462 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.672029427066150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7217 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7126 % Double Excitation Contribution : 7.2874 % ||T1||/||T2|| : 3.5668 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 | | 0.948846 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060850 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.095815 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.155022 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.061132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.192575 Printed all double excitations greater than 0.053990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2941 % Double Excitation Contribution : 6.7059 % ||T1||/||T2|| : 3.7299 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 | | 0.900219 | | 5 3 | 2 1 | 42 | | 0.202899 | | 5 3 | 3 1 | 43 | | 0.260344 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.053075 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.106412 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.059189 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.193178 Printed all double excitations greater than 0.051792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7766 % Double Excitation Contribution : 65.2234 % ||T1||/||T2|| : 0.7302 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 | | -0.124939 | | 5 3 | 1 1 | 41 | | 0.192960 | | 5 3 | 2 1 | 42 | | -0.134291 | | 7 1 | 1 1 | 1 | | -0.492640 | | 7 1 | 1 2 | 17 | | 0.122702 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | -0.200876 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | -0.585380 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | -0.435917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.117943 Printed all double excitations greater than 0.161522 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= 0.545996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247918 6.746194 2 0.547754 14.905144 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= 0.547754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247906 6.745857 2 0.547730 14.904490 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.783489080232386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7856 % Double Excitation Contribution : 7.2144 % ||T1||/||T2|| : 3.5862 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 | | 0.949186 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.060511 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.095192 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.154143 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.060738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.192651 Printed all double excitations greater than 0.053719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3902 % Double Excitation Contribution : 6.6098 % ||T1||/||T2|| : 3.7589 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 | | 0.900452 | | 5 3 | 2 1 | 42 | | 0.203409 | | 5 3 | 3 1 | 43 | | 0.261134 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.052983 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.104271 | | 3 2 5 2 | 15 1 1 1 | 83 55 | 18362 | -0.058925 | | 7 1 2 2 | 10 18 1 1 | 26 48 | 25751 | 0.061335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193277 Printed all double excitations greater than 0.051419 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249943 6.801296 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249932 6.800990 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.081287239285828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9482 % Double Excitation Contribution : 7.0518 % ||T1||/||T2|| : 3.6305 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 | | 0.949947 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | 0.059744 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.093781 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.152167 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.059866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.192819 Printed all double excitations greater than 0.053111 ******************************************************************************* -------------------------- 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= 0.682651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2035496557 5.5388678860 2 0.5169015700 14.0656072213 3 0.6208324258 16.8937096676 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.127669383363681 @@ 7 2 -108.814317468976554 @@ 7 3 -108.710386613257270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4049 % Double Excitation Contribution (+/-): 0.2884 % / 1.3067 % ||T1||/||T2|| : 7.8545 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 | | 0.975024 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028813 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056802 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031913 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3756 % Double Excitation Contribution (+/-): 0.2386 % / 1.3858 % ||T1||/||T2|| : 7.7821 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 | | 0.863457 | | 5 3 | 2 1 | 42 | | 0.304365 | | 5 3 | 3 1 | 43 | | 0.358626 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.049656 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.037770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1065 % Double Excitation Contribution (+/-): 14.9524 % / 69.9411 % ||T1||/||T2|| : 0.4218 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 | | 0.185491 | | 7 1 | 1 1 | 1 | | -0.306864 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.365575 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.517914 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.584279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.077734 Printed all double excitations greater than 0.184275 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= 0.620832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204082 5.553353 2 0.517820 14.090592 3 0.623514 16.966677 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= 0.623514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204065 5.552883 2 0.517787 14.089707 3 0.623402 16.963628 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= 0.623402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204065 5.552903 2 0.517789 14.089744 3 0.623406 16.963745 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.707812853492399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4119 % Double Excitation Contribution (+/-): 0.2869 % / 1.3011 % ||T1||/||T2|| : 7.8721 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 | | 0.975028 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028725 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056640 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031936 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198406 Printed all double excitations greater than 0.025204 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3918 % Double Excitation Contribution (+/-): 0.2370 % / 1.3712 % ||T1||/||T2|| : 7.8219 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 | | 0.863026 | | 5 3 | 2 1 | 42 | | 0.304920 | | 5 3 | 3 1 | 43 | | 0.359280 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.048985 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.037493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198385 Printed all double excitations greater than 0.025363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.5846 % Double Excitation Contribution (+/-): 14.7144 % / 69.7010 % ||T1||/||T2|| : 0.4297 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 | | 0.188077 | | 7 1 | 1 1 | 1 | | -0.313484 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.362482 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.514870 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.584844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9339 Printed all single excitations greater than 0.078955 Printed all double excitations greater than 0.183756 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= 0.517789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204897 5.575526 2 0.519216 14.128583 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= 0.519216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204889 5.575308 2 0.519201 14.128167 Converged root to diff. 0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.812018444817085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4231 % Double Excitation Contribution (+/-): 0.2848 % / 1.2921 % ||T1||/||T2|| : 7.9004 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 | | 0.975028 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028588 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.056355 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031969 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.025213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198417 Printed all double excitations greater than 0.025115 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4167 % Double Excitation Contribution (+/-): 0.2347 % / 1.3486 % ||T1||/||T2|| : 7.8841 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 | | 0.862325 | | 5 3 | 2 1 | 42 | | 0.305898 | | 5 3 | 3 1 | 43 | | 0.360259 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.047991 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.036991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.025166 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206978 5.632157 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206969 5.631921 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.124249729006792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4536 % Double Excitation Contribution (+/-): 0.2788 % / 1.2676 % ||T1||/||T2|| : 7.9790 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 | | 0.975060 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.028182 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.055583 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.031993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024871 ******************************************************************************* -------------------------- 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= 0.753226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2261951376 6.1550827944 2 0.2443457044 6.6489848418 3 0.7290459882 19.8383504929 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.105023901470403 @@ 8 2 -109.086873334650960 @@ 8 3 -108.602173050780621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2400 % Double Excitation Contribution : 2.7600 % ||T1||/||T2|| : 5.9356 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 | | 0.687989 | | 7 2 | 1 1 | 17 | | -0.687989 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007266 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007266 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008654 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008654 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011185 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006776 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022301 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013388 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012151 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011179 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.006894 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009684 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007876 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016291 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020645 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013567 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011179 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008275 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012520 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008739 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011689 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007822 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022301 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013388 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012151 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011179 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006894 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012520 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008739 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009684 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007876 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011689 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007822 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011185 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006775 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016291 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020645 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013567 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011179 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008275 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010378 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008746 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021072 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006907 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007365 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012330 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007365 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011351 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021072 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006907 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011351 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008430 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007907 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008396 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012330 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009697 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009697 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006748 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006748 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021900 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021900 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014377 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014377 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008619 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010378 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008746 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012330 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007365 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012330 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007365 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021072 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006907 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011351 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021072 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006907 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011351 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008430 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007907 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008396 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021900 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006748 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009697 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009697 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006748 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021900 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014377 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014377 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008619 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011185 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011179 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006920 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009638 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.009031 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014974 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008976 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007279 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006776 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011179 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008885 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008195 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012520 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008780 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007961 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008739 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016895 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012969 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011185 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011179 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016895 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008976 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012969 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.009031 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006776 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011179 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006920 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008885 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008195 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012520 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008780 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007961 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008739 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009638 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014974 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.197221 Printed all double excitations greater than 0.006645 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7425 % Double Excitation Contribution : 4.2575 % ||T1||/||T2|| : 4.7421 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 | | 0.684282 | | 7 2 | 1 1 | 17 | | 0.684282 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.061963 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.057578 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.061963 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.057578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195696 Printed all double excitations greater than 0.041268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9429 % Double Excitation Contribution : 15.0571 % ||T1||/||T2|| : 2.3752 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 | | 0.641008 | | 7 2 | 2 1 | 18 | | 0.641026 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.080611 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.098496 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.080609 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.098498 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.089587 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.089589 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.127393 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.094874 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.094871 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.127390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.184329 Printed all double excitations greater than 0.077607 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= 0.729046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226705 6.168960 2 0.244863 6.663068 3 0.729476 19.850045 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= 0.729476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226697 6.168729 2 0.244855 6.662833 3 0.729469 19.849856 Converged root to diff. 0.000007 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.601750233092076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2368 % Double Excitation Contribution : 2.7632 % ||T1||/||T2|| : 5.9321 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 | | 0.687951 | | 7 2 | 1 1 | 17 | | -0.687951 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007270 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007270 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008659 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008659 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011182 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006772 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.022366 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.013460 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012202 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011176 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.006922 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009689 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007880 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.016345 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.020704 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013611 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011176 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008299 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012517 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008738 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011696 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007827 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.022366 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.013460 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012202 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011176 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.006922 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012517 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008738 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009689 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007880 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011696 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007827 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011182 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006772 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.016345 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.020704 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013611 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011176 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008299 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010377 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008747 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021066 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006907 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007367 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012325 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007367 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011351 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021066 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006907 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011351 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008426 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007897 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008398 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012325 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009701 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009701 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006752 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006752 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021894 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021894 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014377 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014377 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008616 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010377 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008747 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012325 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007367 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012325 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007367 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021066 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006907 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011351 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021066 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006907 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011351 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008426 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007897 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008398 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021894 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006752 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009701 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009701 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006752 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021894 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014377 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014377 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008616 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011182 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011176 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.006946 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.009716 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.009028 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014968 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008974 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007279 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006772 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011176 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008846 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.008159 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012517 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008766 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007957 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008738 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.016960 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012961 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011182 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011176 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.016960 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008974 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012961 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.009028 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006772 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011176 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.006946 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008846 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.008159 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012517 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008766 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007957 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008738 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.009716 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014968 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.006649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7437 % Double Excitation Contribution : 4.2563 % ||T1||/||T2|| : 4.7428 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 | | 0.684260 | | 7 2 | 1 1 | 17 | | 0.684260 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.061801 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.057494 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.061801 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.057494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195697 Printed all double excitations greater than 0.041262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0313 % Double Excitation Contribution : 14.9687 % ||T1||/||T2|| : 2.3834 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 | | 0.641323 | | 7 2 | 2 1 | 18 | | 0.641338 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.080482 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.098306 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.080480 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.098307 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | 0.088969 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | 0.088970 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.126958 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.094611 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.094610 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.126956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.184425 Printed all double excitations greater than 0.077379 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= 0.244855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234312 6.375965 2 0.252651 6.874971 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= 0.252651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234223 6.373529 2 0.252553 6.872318 Converged root to diff. 0.000097 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.078665996743908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1951 % Double Excitation Contribution : 2.8049 % ||T1||/||T2|| : 5.8866 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 | | 0.687408 | | 7 2 | 1 1 | 17 | | -0.687408 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007341 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007341 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008748 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008748 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011131 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006705 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.023370 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014394 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012925 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011129 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007302 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009754 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007937 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017089 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021447 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014221 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011129 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008614 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012451 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008715 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011839 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007911 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.023370 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014394 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012925 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011129 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007302 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012451 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008715 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009754 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007937 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011839 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007911 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011131 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006705 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017089 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021447 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014221 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011129 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008614 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010350 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008755 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020954 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006904 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007385 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012216 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007385 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011342 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020954 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006904 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011342 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008347 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007729 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008379 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012216 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009725 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009725 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006793 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006793 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021780 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021780 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014366 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014366 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008585 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010350 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008755 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012216 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007385 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012216 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007385 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020954 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006904 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011342 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020954 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006904 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011342 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008347 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007729 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008379 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021780 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006793 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009725 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009725 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006793 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021780 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014366 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014366 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008585 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011131 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011129 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007298 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006738 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010732 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008965 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014866 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008939 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007297 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006705 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011129 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008298 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007613 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012451 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008547 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007871 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008715 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017786 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012781 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011131 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011129 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017786 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008939 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012781 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008965 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006705 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011129 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007298 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008298 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007613 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012451 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008547 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007871 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008715 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006738 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010732 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014866 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.006699 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7731 % Double Excitation Contribution : 4.2269 % ||T1||/||T2|| : 4.7601 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 | | 0.683978 | | 7 2 | 1 1 | 17 | | 0.683978 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.059061 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.056313 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.059061 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.056313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041119 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234438 6.379392 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.234438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.234436 6.379325 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.096783134926383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1945 % Double Excitation Contribution : 2.8055 % ||T1||/||T2|| : 5.8860 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 | | 0.687401 | | 7 2 | 1 1 | 17 | | -0.687401 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | 1638 | -0.007343 | | 5 4 1 1 | 15 7 2 2 | 43 15 | 1653 | 0.007343 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008750 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008750 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011131 | | 5 3 1 2 | 15 11 2 1 | 43 27 | 3033 | 0.006704 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | -0.023384 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | -0.014406 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012937 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.011129 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.007309 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009754 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | 0.007938 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.017098 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | 0.021458 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.014231 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | 0.011129 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | -0.008620 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012450 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | 0.008715 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011840 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | -0.007912 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.023384 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | 0.014406 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012937 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.011129 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.007309 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012450 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | -0.008715 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009754 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | -0.007938 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011840 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | 0.007912 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011131 | | 1 2 5 3 | 14 3 1 1 | 102 34 | 3897 | -0.006704 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | -0.017098 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | -0.021458 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.014231 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | -0.011129 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | 0.008620 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | -0.010349 | | 6 3 1 1 | 4 1 2 1 | 20 1 | 6230 | 0.008755 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020952 | | 6 3 1 1 | 16 1 2 1 | 32 1 | 6242 | -0.006904 | | 6 3 1 1 | 1 2 1 2 | 1 17 | 7539 | 0.007386 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.012214 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 7553 | 0.007386 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011342 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020952 | | 5 3 2 1 | 13 1 1 1 | 45 1 | 6255 | -0.006904 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011342 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.008345 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | 0.007728 | | 8 3 3 1 | 8 1 1 2 | 68 16 | 7523 | -0.008378 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.012214 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | -0.009724 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | 0.009724 | | 5 4 2 2 | 14 4 1 1 | 46 34 | 8995 | -0.006792 | | 5 4 2 2 | 24 4 1 1 | 56 34 | 9005 | 0.006792 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021779 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021779 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | -0.014366 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.014366 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | 0.008584 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | 0.010349 | | 7 2 1 1 | 4 1 2 1 | 20 1 | 12953 | -0.008755 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.012214 | | 7 2 1 1 | 7 2 1 2 | 7 17 | 14268 | 0.007386 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.012214 | | 7 2 1 1 | 12 2 2 2 | 28 17 | 14289 | -0.007386 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020952 | | 8 2 2 1 | 5 1 1 1 | 37 1 | 12970 | -0.006904 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011342 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020952 | | 5 2 3 1 | 19 1 1 1 | 59 1 | 12992 | 0.006904 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011342 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.008345 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | -0.007728 | | 5 2 3 1 | 28 1 1 2 | 68 16 | 14246 | 0.008378 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021779 | | 7 1 1 2 | 16 12 2 1 | 32 42 | 16368 | 0.006792 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | 0.009724 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | 0.009724 | | 5 1 3 2 | 17 12 1 1 | 57 42 | 16393 | 0.006792 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021779 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.014366 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | 0.014366 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | -0.008584 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011131 | | 8 1 1 1 | 2 7 1 2 | 2 34 | 21506 | 0.011129 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.007306 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | -0.006757 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | -0.010745 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | -0.008964 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014862 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | -0.008938 | | 8 1 1 1 | 6 11 2 2 | 14 38 | 21742 | 0.007296 | | 7 1 2 1 | 14 6 1 2 | 30 33 | 21478 | -0.006704 | | 7 1 2 1 | 1 7 1 2 | 17 34 | 21521 | -0.011129 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | 0.008293 | | 7 1 2 1 | 15 7 1 2 | 31 34 | 21535 | 0.007607 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012450 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | -0.008546 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | -0.007870 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008715 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | -0.017796 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.012776 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011131 | | 8 2 1 2 | 2 12 1 1 | 2 66 | 23298 | 0.011129 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | 0.017796 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | 0.008938 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.012776 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | 0.008964 | | 7 2 2 2 | 14 11 1 1 | 30 65 | 23270 | -0.006704 | | 7 2 2 2 | 1 12 1 1 | 17 66 | 23313 | -0.011129 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.007306 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | -0.008293 | | 7 2 2 2 | 15 12 1 1 | 31 66 | 23327 | -0.007607 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012450 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | 0.008546 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | 0.007870 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008715 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.006757 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | 0.010745 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014862 | | 4 2 5 2 | 7 15 1 1 | 55 69 | 23519 | -0.007296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.197175 Printed all double excitations greater than 0.006700 ******************************************************************************* -------------------------- 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= 0.750290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1891421183 5.1468188524 2 0.2181311599 5.9356507992 3 0.6644426573 18.0804044331 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.142076920685071 @@ 8 2 -109.113087879160844 @@ 8 3 -108.666776381731367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2794 % Double Excitation Contribution (+/-): 0.1151 % / 0.6055 % ||T1||/||T2|| : 11.7377 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 | | 0.692167 | | 7 2 | 1 1 | 17 | | 0.692167 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003902 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003902 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003662 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004613 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003630 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003662 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004613 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003630 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005854 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006043 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004443 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005822 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004129 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011937 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008221 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007109 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003882 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005854 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006043 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004443 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005822 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004129 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005604 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011937 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004480 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008221 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004452 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007109 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003882 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005285 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004408 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010867 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003560 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003628 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004581 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004342 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003756 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005841 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003876 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004143 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004489 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003848 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004044 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006091 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011555 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003935 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004046 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005170 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004845 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003399 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003497 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004561 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007477 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009493 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004788 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010877 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007144 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004070 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005285 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004408 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003756 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006091 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003628 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003876 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004143 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010867 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003560 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005841 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004489 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003848 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004044 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004581 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004342 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010877 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005170 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004046 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003399 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004845 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004561 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007477 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009493 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003497 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004788 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007144 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011555 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003935 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004070 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005164 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005719 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004307 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007177 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004347 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003604 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005785 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004257 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003776 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006360 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004431 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004040 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004366 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005261 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005510 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003738 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005164 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005719 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004452 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005785 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005261 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005510 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004347 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003738 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004257 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003776 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006360 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004431 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004040 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004366 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005604 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004480 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004307 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007177 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.199278 Printed all double excitations greater than 0.003396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7646 % Double Excitation Contribution (+/-): 0.1396 % / 1.0959 % ||T1||/||T2|| : 8.9412 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 | | -0.692907 | | 7 2 | 1 1 | 17 | | 0.692907 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031999 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029303 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031999 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.198761 Printed all double excitations greater than 0.022230 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8096 % Double Excitation Contribution (+/-): 0.7817 % / 96.4088 % ||T1||/||T2|| : 0.1700 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 | | -0.068927 | | 6 3 | 2 1 | 34 | | -0.039354 | | 7 2 | 2 1 | 18 | | -0.039354 | | 8 1 | 1 2 | 9 | | 0.130270 | | 8 1 | 2 2 | 10 | | 0.049197 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.670558 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.670558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.033523 Printed all double excitations greater than 0.197170 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= 0.664443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190429 5.181830 2 0.219662 5.977304 3 0.667824 18.172413 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= 0.667824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190383 5.180591 2 0.219610 5.975902 3 0.667695 18.168901 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= 0.667695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190385 5.180638 2 0.219612 5.975956 3 0.667700 18.169029 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.663519483992289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2800 % Double Excitation Contribution (+/-): 0.1145 % / 0.6054 % ||T1||/||T2|| : 11.7430 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 | | 0.692080 | | 7 2 | 1 1 | 17 | | 0.692080 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003907 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003907 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003671 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004619 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003639 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003671 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004619 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003639 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.005920 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006118 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004491 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005815 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004130 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.011962 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008274 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007148 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003905 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.005920 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006118 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004491 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005815 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004130 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005535 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.011962 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004448 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008274 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004414 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007148 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003905 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005284 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010845 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003559 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003629 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004564 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004321 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003756 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005838 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003879 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004141 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004483 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003834 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004043 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.006075 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011521 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003927 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004050 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005174 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004843 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003400 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003495 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004483 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007444 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009470 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004779 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010853 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007141 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004066 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005284 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003756 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.006075 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003629 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003879 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004141 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010845 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003559 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005838 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004483 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003834 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004043 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004564 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004321 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010853 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005174 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004050 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003400 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004843 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004483 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007444 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009470 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003495 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004779 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007141 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011521 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003927 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004066 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005156 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005709 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004379 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007149 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004336 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003599 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005781 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004215 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003729 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006349 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004413 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.004030 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004364 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.005152 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005580 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003721 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005156 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005709 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004414 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005781 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.005152 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005580 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004336 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003721 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004215 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003729 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006349 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004413 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.004030 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004364 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005535 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004448 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004379 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007149 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.003394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7714 % Double Excitation Contribution (+/-): 0.1389 % / 1.0897 % ||T1||/||T2|| : 8.9662 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 | | -0.692846 | | 7 2 | 1 1 | 17 | | 0.692846 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.031618 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.029154 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.031618 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.029154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.198768 Printed all double excitations greater than 0.022169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8811 % Double Excitation Contribution (+/-): 0.7748 % / 96.3442 % ||T1||/||T2|| : 0.1722 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 | | -0.070103 | | 6 3 | 2 1 | 34 | | -0.040825 | | 7 2 | 2 1 | 18 | | -0.040825 | | 8 1 | 1 2 | 9 | | 0.131398 | | 8 1 | 2 2 | 10 | | 0.049318 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.670232 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | 0.670232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.033947 Printed all double excitations greater than 0.197098 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= 0.219612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195364 5.316138 2 0.225590 6.138616 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= 0.225590 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195315 5.314798 2 0.225533 6.137079 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.105685540266748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2841 % Double Excitation Contribution (+/-): 0.1119 % / 0.6039 % ||T1||/||T2|| : 11.7765 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 | | 0.691748 | | 7 2 | 1 1 | 17 | | 0.691748 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003924 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003924 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003703 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004642 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003670 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003703 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004642 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003670 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006159 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006359 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004650 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005786 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004125 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012040 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008441 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007272 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003981 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006159 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006359 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004650 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005786 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004125 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005231 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012040 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004334 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008441 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004257 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007272 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003981 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005270 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004409 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010757 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003555 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003633 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004503 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004245 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003751 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005826 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003885 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004127 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004445 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003768 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004040 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005998 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011356 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003886 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004067 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005190 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004832 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003404 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003485 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004183 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007303 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009355 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004739 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010761 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007123 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004049 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005270 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004409 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003751 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005998 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003633 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003885 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004127 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010757 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003555 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005826 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004445 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003768 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004040 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004503 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004245 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010761 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005190 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004067 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003404 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004832 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004183 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007303 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009355 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003485 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004739 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007123 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011356 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003886 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004049 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005119 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005670 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004614 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007039 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004291 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003583 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005770 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004048 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003547 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006302 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004317 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003979 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004354 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004731 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005805 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003656 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005119 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005670 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004257 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005770 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004731 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005805 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004291 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003656 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004048 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003547 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006302 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004317 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003979 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004354 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005231 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004334 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004614 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007039 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7998 % Double Excitation Contribution (+/-): 0.1361 % / 1.0641 % ||T1||/||T2|| : 9.0730 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 | | -0.692624 | | 7 2 | 1 1 | 17 | | 0.692624 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.030152 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.028537 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.030152 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.028537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021911 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195575 5.321872 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.195575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.195573 5.321815 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.135645923021201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2843 % Double Excitation Contribution (+/-): 0.1118 % / 0.6038 % ||T1||/||T2|| : 11.7784 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 | | 0.691737 | | 7 2 | 1 1 | 17 | | 0.691737 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 28 7 1 2 | 28 15 | (-) 1638 | 0.003925 | | 5 4 1 1 | 15 7 2 2 | 43 15 | (-) 1653 | 0.003925 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.003704 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.004643 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | 0.003671 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.003704 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.004643 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | 0.003671 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.006168 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | 0.006367 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004656 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005785 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | 0.004124 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.012043 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | 0.008447 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.007277 | | 6 3 2 2 | 14 11 1 1 | 70 27 | (-) 3060 | -0.003985 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.006168 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | 0.006367 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004656 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005785 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | 0.004124 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | 0.005215 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.012043 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | 0.004332 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | 0.008447 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.004249 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.007277 | | 1 2 5 3 | 26 3 1 1 | 114 34 | (-) 3909 | -0.003985 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | 0.005269 | | 6 3 1 1 | 4 1 2 1 | 20 1 | (-) 6230 | -0.004410 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010754 | | 6 3 1 1 | 16 1 2 1 | 32 1 | (-) 6242 | 0.003555 | | 6 3 1 1 | 1 2 1 2 | 1 17 | (-) 7539 | -0.003633 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004500 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | -0.004242 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003751 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005826 | | 5 3 2 1 | 9 1 1 1 | 41 1 | (-) 6251 | 0.003884 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004127 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.004444 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | -0.003766 | | 8 3 3 1 | 8 1 1 2 | 68 16 | (-) 7523 | 0.004040 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.005995 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.011350 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | -0.003885 | | 6 4 1 2 | 16 4 2 1 | 32 34 | (+) 8981 | -0.004069 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005192 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | 0.004831 | | 5 4 2 2 | 24 4 1 1 | 56 34 | (-) 9005 | 0.003404 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003484 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | 0.004174 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | -0.007299 | | 2 4 5 2 | 13 4 1 1 | 81 34 | (-) 9030 | -0.009351 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004737 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010758 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | 0.007122 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | -0.004048 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | 0.005269 | | 7 2 1 1 | 4 1 2 1 | 20 1 | (-) 12953 | -0.004410 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003751 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.005995 | | 7 2 1 1 | 12 2 2 2 | 28 17 | (-) 14289 | -0.003633 | | 8 2 2 1 | 1 1 1 1 | 33 1 | (-) 12966 | -0.003884 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004127 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010754 | | 5 2 3 1 | 19 1 1 1 | 59 1 | (-) 12992 | 0.003555 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005826 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.004444 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | -0.003766 | | 5 2 3 1 | 28 1 1 2 | 68 16 | (-) 14246 | 0.004040 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004500 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | -0.004242 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010758 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005192 | | 7 1 1 2 | 16 12 1 1 | 16 42 | (+) 16352 | -0.004069 | | 7 1 1 2 | 16 12 2 1 | 32 42 | (-) 16368 | -0.003404 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | -0.004831 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | 0.004174 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | -0.007299 | | 5 1 3 2 | 25 12 1 1 | 65 42 | (-) 16401 | -0.009351 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003484 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004737 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | 0.007122 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.011350 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | -0.003885 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | -0.004048 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005117 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005668 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | -0.004621 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007032 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | -0.004287 | | 8 1 1 1 | 6 11 2 2 | 14 38 | (-) 21742 | 0.003581 | | 7 1 2 1 | 1 7 1 2 | 17 34 | (-) 21521 | -0.005769 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | 0.004042 | | 7 1 2 1 | 15 7 1 2 | 31 34 | (-) 21535 | 0.003540 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006300 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | -0.004312 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | -0.003977 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004353 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | 0.004713 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | -0.005812 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003652 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005117 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005668 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.004249 | | 8 2 1 2 | 2 12 1 1 | 2 66 | (-) 23298 | -0.005769 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | 0.004713 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | -0.005812 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | -0.004287 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003652 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | 0.004042 | | 7 2 2 2 | 15 12 1 1 | 31 66 | (-) 23327 | 0.003540 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006300 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | -0.004312 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | -0.003977 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004353 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | -0.005215 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | -0.004332 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | -0.004621 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007032 | | 4 2 5 2 | 7 15 1 1 | 55 69 | (-) 23519 | 0.003581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199283 Printed all double excitations greater than 0.003384 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8573436508 Total MP2 energy: -109.3335615812 Total CC2 energy: -109.3514631031 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5533849 | 15.05837 | 121453.950 | 93.44 | | ^1Ag | 2 | 0.6592384 | 17.93879 | 144686.109 | 95.83 | | ^1Ag | 3 | 0.6634078 | 18.05224 | 145601.177 | 94.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5260121 | 14.31352 | 115446.318 | 97.78 | | ^3Ag | 2 | 0.6382589 | 17.36791 | 140081.645 | 98.71 | | ^3Ag | 3 | 0.6543117 | 17.80473 | 143604.808 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4745918 | 12.91430 | 104160.864 | 87.75 | | ^1B3u | 2 | 0.5840706 | 15.89337 | 128188.670 | 96.43 | | ^1B3u | 3 | 0.6281861 | 17.09381 | 137870.913 | 93.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3929057 | 10.69151 | 86232.826 | 97.46 | | ^3B3u | 2 | 0.5651417 | 15.37829 | 124034.259 | 98.90 | | ^3B3u | 3 | 0.6233700 | 16.96276 | 136813.907 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4745918 | 12.91430 | 104160.864 | 87.75 | | ^1B2u | 2 | 0.5840706 | 15.89337 | 128188.670 | 96.43 | | ^1B2u | 3 | 0.6281861 | 17.09381 | 137870.913 | 93.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3929057 | 10.69151 | 86232.826 | 97.46 | | ^3B2u | 2 | 0.5651417 | 15.37829 | 124034.259 | 98.90 | | ^3B2u | 3 | 0.6233700 | 16.96276 | 136813.907 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6592382 | 17.93878 | 144686.052 | 94.92 | | ^1B1g | 2 | 0.6650615 | 18.09724 | 145964.120 | 95.37 | | ^1B1g | 3 | 0.9603039 | 26.13120 | 210762.348 | 93.64 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6543125 | 17.80475 | 143604.986 | 98.70 | | ^3B1g | 2 | 0.6651483 | 18.09961 | 145983.173 | 98.51 | | ^3B1g | 3 | 0.9581537 | 26.07269 | 210290.419 | 97.95 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2963314 | 8.06359 | 65037.230 | 97.37 | | ^1B1u | 2 | 0.4497766 | 12.23904 | 98714.548 | 96.79 | | ^1B1u | 3 | 0.5590856 | 15.21349 | 122705.113 | 93.73 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1910201 | 5.19792 | 41924.070 | 99.42 | | ^3B1u | 2 | 0.2331967 | 6.34561 | 51180.769 | 99.38 | | ^3B1u | 3 | 0.5215587 | 14.19233 | 114468.908 | 98.02 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2623443 | 7.13875 | 57577.918 | 94.43 | | ^1B2g | 2 | 0.5929116 | 16.13394 | 130129.045 | 96.62 | | ^1B2g | 3 | 0.7320682 | 19.92059 | 160670.388 | 92.83 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2239648 | 6.09439 | 49154.602 | 98.52 | | ^3B2g | 2 | 0.5622964 | 15.30086 | 123409.791 | 99.11 | | ^3B2g | 3 | 0.7052435 | 19.19065 | 154783.052 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2623443 | 7.13875 | 57577.918 | 94.43 | | ^1B3g | 2 | 0.5929116 | 16.13394 | 130129.045 | 96.62 | | ^1B3g | 3 | 0.7320682 | 19.92059 | 160670.388 | 92.83 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2239648 | 6.09439 | 49154.602 | 98.52 | | ^3B3g | 2 | 0.5622964 | 15.30086 | 123409.791 | 99.11 | | ^3B3g | 3 | 0.7052435 | 19.19065 | 154783.052 | 98.46 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2716999 | 7.39333 | 59631.232 | 97.79 | | ^1Au | 2 | 0.2963315 | 8.06359 | 65037.239 | 97.37 | | ^1Au | 3 | 0.7800781 | 21.22701 | 171207.356 | 95.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2331969 | 6.34561 | 51180.799 | 99.38 | | ^3Au | 2 | 0.2699300 | 7.34517 | 59242.778 | 99.19 | | ^3Au | 3 | 0.7749921 | 21.08861 | 170091.100 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7980781846 2 ^1Ag -108.6922246762 3 ^1Ag -108.6880553221 1 ^3Ag -108.8254509701 2 ^3Ag -108.7132041581 3 ^3Ag -108.6971514470 1 ^1B3u -108.8768712809 2 ^1B3u -108.7673925405 3 ^1B3u -108.7232769946 1 ^3B3u -108.9585574352 2 ^3B3u -108.7863214320 3 ^3B3u -108.7280930684 1 ^1B2u -108.8768712809 2 ^1B2u -108.7673925405 3 ^1B2u -108.7232769946 1 ^3B2u -108.9585574352 2 ^3B2u -108.7863214320 3 ^3B2u -108.7280930684 1 ^1B1g -108.6922249363 2 ^1B1g -108.6864016333 3 ^1B1g -108.3911591788 1 ^3B1g -108.6971506366 2 ^3B1g -108.6863148178 3 ^3B1g -108.3933094439 1 ^1B1u -109.0551316778 2 ^1B1u -108.9016865221 3 ^1B1u -108.7923774639 1 ^3B1u -109.1604429843 2 ^3B1u -109.1182663610 3 ^3B1u -108.8299043768 1 ^1B2g -109.0891188025 2 ^1B2g -108.7585515414 3 ^1B2g -108.6193949423 1 ^3B2g -109.1274982536 2 ^3B2g -108.7891667178 3 ^3B2g -108.6462196197 1 ^1B3g -109.0891188025 2 ^1B3g -108.7585515414 3 ^1B3g -108.6193949423 1 ^3B3g -109.1274982536 2 ^3B3g -108.7891667178 3 ^3B3g -108.6462196197 1 ^1Au -109.0797632156 2 ^1Au -109.0551316345 3 ^1Au -108.5713849846 1 ^3Au -109.1182662240 2 ^3Au -109.0815331449 3 ^3Au -108.5764710212 Total SCF energy: -108.8573436508 Total RSTAR energy: -109.3514631031 Total CCSD energy: -109.2973137369 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4830259 | 13.14380 | 106011.940 | 2.79 | | ^1Ag | 2 | 0.5647452 | 15.36750 | 123947.236 | 92.92 | | ^1Ag | 3 | 0.5986167 | 16.28919 | 131381.186 | 64.69 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4824401 | 13.12786 | 105883.361 | 1.03 | | ^3Ag | 2 | 0.5361644 | 14.58978 | 117674.490 | 98.36 | | ^3Ag | 3 | 0.6142768 | 16.71532 | 134818.163 | 97.34 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4489836 | 12.21747 | 98540.515 | 70.40 | | ^1B3u | 2 | 0.5632622 | 15.32714 | 123621.766 | 95.43 | | ^1B3u | 3 | 0.6146145 | 16.72451 | 134892.285 | 38.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3840500 | 10.45053 | 84289.221 | 96.90 | | ^3B3u | 2 | 0.5285700 | 14.38312 | 116007.701 | 18.57 | | ^3B3u | 3 | 0.5447090 | 14.82229 | 119549.810 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4489836 | 12.21747 | 98540.515 | 70.40 | | ^1B2u | 2 | 0.5632622 | 15.32714 | 123621.766 | 95.43 | | ^1B2u | 3 | 0.6146145 | 16.72451 | 134892.285 | 38.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3840500 | 10.45053 | 84289.221 | 96.90 | | ^3B2u | 2 | 0.5285700 | 14.38312 | 116007.701 | 18.57 | | ^3B2u | 3 | 0.5447090 | 14.82229 | 119549.810 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5449483 | 14.82880 | 119602.317 | 0.03 | | ^1B1g | 2 | 0.5986168 | 16.28919 | 131381.210 | 51.10 | | ^1B1g | 3 | 0.6240195 | 16.98043 | 136956.452 | 72.52 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4824401 | 13.12786 | 105883.355 | 1.03 | | ^3B1g | 2 | 0.5402416 | 14.70072 | 118569.329 | 6.74 | | ^3B1g | 3 | 0.6180420 | 16.81778 | 135644.540 | 82.97 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2613911 | 7.11281 | 57368.720 | 95.91 | | ^1B1u | 2 | 0.4432894 | 12.06252 | 97290.777 | 96.20 | | ^1B1u | 3 | 0.5732963 | 15.60019 | 125823.999 | 94.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1455734 | 3.96125 | 31949.658 | 99.40 | | ^3B1u | 2 | 0.1973130 | 5.36916 | 43305.199 | 99.32 | | ^3B1u | 3 | 0.5219733 | 14.20362 | 114559.894 | 98.28 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2539527 | 6.91041 | 55736.185 | 94.25 | | ^1B2g | 2 | 0.5667174 | 15.42116 | 124380.092 | 95.19 | | ^1B2g | 3 | 0.7043928 | 19.16750 | 154596.357 | 91.79 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2097975 | 5.70888 | 46045.227 | 98.70 | | ^3B2g | 2 | 0.5335776 | 14.51939 | 117106.753 | 98.87 | | ^3B2g | 3 | 0.6826512 | 18.57588 | 149824.610 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2539527 | 6.91041 | 55736.185 | 94.25 | | ^1B3g | 2 | 0.5667174 | 15.42116 | 124380.092 | 95.19 | | ^1B3g | 3 | 0.7043928 | 19.16750 | 154596.357 | 91.79 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2097975 | 5.70888 | 46045.227 | 98.70 | | ^3B3g | 2 | 0.5335776 | 14.51939 | 117106.753 | 98.87 | | ^3B3g | 3 | 0.6826512 | 18.57588 | 149824.610 | 98.34 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2414108 | 6.56912 | 52983.541 | 97.13 | | ^1Au | 2 | 0.2613913 | 7.11282 | 57368.758 | 95.91 | | ^1Au | 3 | 0.7532263 | 20.49633 | 165314.074 | 90.68 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1973124 | 5.36914 | 43305.072 | 99.32 | | ^3Au | 2 | 0.2328099 | 6.33508 | 51095.873 | 98.93 | | ^3Au | 3 | 0.7502905 | 20.41644 | 164669.723 | 97.56 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8142877942 2 ^1Ag -108.7325685723 3 ^1Ag -108.6986970007 1 ^3Ag -108.8148736406 2 ^3Ag -108.7611493057 3 ^3Ag -108.6830369846 1 ^1B3u -108.8483301084 2 ^1B3u -108.7340515220 3 ^1B3u -108.6826992560 1 ^3B3u -108.9132637836 2 ^3B3u -108.7687437552 3 ^3B3u -108.7526047198 1 ^1B2u -108.8483301084 2 ^1B2u -108.7340515220 3 ^1B2u -108.6826992560 1 ^3B2u -108.9132637836 2 ^3B2u -108.7687437552 3 ^3B2u -108.7526047198 1 ^1B1g -108.7523654784 2 ^1B1g -108.6986968919 3 ^1B1g -108.6732942186 1 ^3B1g -108.8148736714 2 ^3B1g -108.7570721177 3 ^3B1g -108.6792717326 1 ^1B1u -109.0359226114 2 ^1B1u -108.8540243373 3 ^1B1u -108.7240174112 1 ^3B1u -109.1517403827 2 ^3B1u -109.1000007287 3 ^3B1u -108.7753404500 1 ^1B2g -109.0433609910 2 ^1B2g -108.7305963351 3 ^1B2g -108.5929208981 1 ^3B2g -109.0875162420 2 ^3B2g -108.7637361065 3 ^3B2g -108.6146625797 1 ^1B3g -109.0433609910 2 ^1B3g -108.7305963351 3 ^1B3g -108.5929208981 1 ^3B3g -109.0875162420 2 ^3B3g -108.7637361065 3 ^3B3g -108.6146625797 1 ^1Au -109.0559029610 2 ^1Au -109.0359224407 3 ^1Au -108.5440873875 1 ^3Au -109.1000013083 2 ^3Au -109.0645038088 3 ^3Au -108.5470232644 Total SCF energy: -108.8573436508 Total RSTAR energy: -109.2973137369 Total CC3 energy: -109.3312190390 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4003673 | 10.89455 | 87870.470 | 1.44 | | ^1Ag | 2 | 0.5242236 | 14.26485 | 115053.776 | 1.22 | | ^1Ag | 3 | 0.5378033 | 14.63437 | 118034.170 | 13.45 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4027388 | 10.95908 | 88390.949 | 0.55 | | ^3Ag | 2 | 0.5259605 | 14.31211 | 115434.995 | 97.88 | | ^3Ag | 3 | 0.5657294 | 15.39428 | 124163.250 | 38.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4101665 | 11.16120 | 90021.143 | 41.56 | | ^1B3u | 2 | 0.5286520 | 14.38535 | 116025.711 | 39.33 | | ^1B3u | 3 | 0.5411279 | 14.72484 | 118763.847 | 90.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3755561 | 10.21940 | 82425.046 | 92.63 | | ^3B3u | 2 | 0.4278746 | 11.64306 | 93907.610 | 5.72 | | ^3B3u | 3 | 0.4787788 | 13.02823 | 105079.805 | 28.91 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4101665 | 11.16120 | 90021.143 | 41.56 | | ^1B2u | 2 | 0.5286520 | 14.38535 | 116025.711 | 39.33 | | ^1B2u | 3 | 0.5411279 | 14.72484 | 118763.847 | 90.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3755561 | 10.21940 | 82425.046 | 92.63 | | ^3B2u | 2 | 0.4278746 | 11.64306 | 93907.610 | 5.72 | | ^3B2u | 3 | 0.4787788 | 13.02823 | 105079.805 | 28.91 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4668184 | 12.70277 | 102454.786 | 0.03 | | ^1B1g | 2 | 0.5242213 | 14.26479 | 115053.272 | 0.65 | | ^1B1g | 3 | 0.5377975 | 14.63422 | 118032.913 | 7.69 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4027392 | 10.95909 | 88391.033 | 0.55 | | ^3B1g | 2 | 0.4536233 | 12.34372 | 99558.802 | 2.08 | | ^3B1g | 3 | 0.5181460 | 14.09947 | 113719.899 | 2.24 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2525550 | 6.87237 | 55429.406 | 95.77 | | ^1B1u | 2 | 0.3953516 | 10.75806 | 86769.642 | 96.17 | | ^1B1u | 3 | 0.5582659 | 15.19119 | 122525.203 | 92.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1487770 | 4.04843 | 32652.783 | 99.33 | | ^3B1u | 2 | 0.1955741 | 5.32184 | 42923.555 | 99.28 | | ^3B1u | 3 | 0.5134971 | 13.97297 | 112699.594 | 97.57 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2499318 | 6.80099 | 54853.689 | 92.95 | | ^1B2g | 2 | 0.5477300 | 14.90449 | 120212.830 | 93.39 | | ^1B2g | 3 | 0.6591896 | 17.93746 | 144675.396 | 34.78 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2069693 | 5.63192 | 45424.513 | 98.45 | | ^3B2g | 2 | 0.5192006 | 14.12817 | 113951.358 | 98.42 | | ^3B2g | 3 | 0.6234062 | 16.96375 | 136821.841 | 15.58 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2499318 | 6.80099 | 54853.689 | 92.95 | | ^1B3g | 2 | 0.5477300 | 14.90449 | 120212.830 | 93.39 | | ^1B3g | 3 | 0.6591896 | 17.93746 | 144675.396 | 34.78 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2069693 | 5.63192 | 45424.513 | 98.45 | | ^3B3g | 2 | 0.5192006 | 14.12817 | 113951.358 | 98.42 | | ^3B3g | 3 | 0.6234062 | 16.96375 | 136821.841 | 15.58 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2344359 | 6.37933 | 51452.733 | 97.19 | | ^1Au | 2 | 0.2525530 | 6.87232 | 55428.985 | 95.77 | | ^1Au | 3 | 0.7294688 | 19.84986 | 160099.896 | 85.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1955731 | 5.32182 | 42923.337 | 99.28 | | ^3Au | 2 | 0.2255335 | 6.13708 | 49498.881 | 98.80 | | ^3Au | 3 | 0.6676996 | 18.16903 | 146543.112 | 2.88 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9308517165 2 ^1Ag -108.8069954574 3 ^1Ag -108.7934157827 1 ^3Ag -108.9284802401 2 ^3Ag -108.8052584978 3 ^3Ag -108.7654896389 1 ^1B3u -108.9210525295 2 ^1B3u -108.8025669957 3 ^1B3u -108.7900911303 1 ^3B3u -108.9556628948 2 ^3B3u -108.9033444830 3 ^3B3u -108.8524402126 1 ^1B2u -108.9210525295 2 ^1B2u -108.8025669957 3 ^1B2u -108.7900911303 1 ^3B2u -108.9556628948 2 ^3B2u -108.9033444830 3 ^3B2u -108.8524402126 1 ^1B1g -108.8644006802 2 ^1B1g -108.8069977533 3 ^1B1g -108.7934215102 1 ^3B1g -108.9284798568 2 ^3B1g -108.8775957559 3 ^3B1g -108.8130730517 1 ^1B1u -109.0786640796 2 ^1B1u -108.9358674569 3 ^1B1u -108.7729531319 1 ^3B1u -109.1824420121 2 ^3B1u -109.1356449299 3 ^3B1u -108.8177219009 1 ^1B2g -109.0812872393 2 ^1B2g -108.7834890802 3 ^1B2g -108.6720294271 1 ^3B2g -109.1242497290 2 ^3B2g -108.8120184448 3 ^3B2g -108.7078128535 1 ^1B3g -109.0812872393 2 ^1B3g -108.7834890802 3 ^1B3g -108.6720294271 1 ^3B3g -109.1242497290 2 ^3B3g -108.8120184448 3 ^3B3g -108.7078128535 1 ^1Au -109.0967831349 2 ^1Au -109.0786659967 3 ^1Au -108.6017502331 1 ^3Au -109.1356459230 2 ^3Au -109.1056855403 3 ^3Au -108.6635194840 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 62904.293 19317.134 Date and time (Linux) : Thu Jan 23 05:05:05 2020 Host name : nazare080.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 17 hours 28 minutes 27 seconds Total wall time used in DALTON: 5 hours 21 minutes 58 seconds Date and time (Linux) : Thu Jan 23 05:05:05 2020 Host name : nazare080.cluster