************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Fri Jan 24 13:55:44 2020 Host name : nazare121 * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 3.200 ******************************************************************* *********** 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 1.60000000 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 1.6000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.6000000000 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: 1.693367 0.000000 Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.076852 0.000000 1.000000 0.000000 IC 20.076852 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 25172.22 MHz ( 0.839655 cm-1) @ Nuclear repulsion energy : 15.312500000000 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 Time used in DERHAM is 0.15 seconds 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 3.47 seconds Total CPU time used in HERMIT: 3.85 seconds Total wall time used in HERMIT: 1.01 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 -15.668964 -1.148624 -0.545599 Huckel EHT eigenvalues for symmetry : 2 -0.569603 Huckel EHT eigenvalues for symmetry : 3 -0.569603 Huckel EHT eigenvalues for symmetry : 5 -15.669651 -0.879286 -0.365475 Huckel EHT eigenvalues for symmetry : 6 -0.447797 Huckel EHT eigenvalues for symmetry : 7 -0.447797 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Fri Jan 24 13:55:45 2020 Host name : nazare121 Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -108.456492278 1.54D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.010700 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.554738139 2.65D-01 -9.82D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012039 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.558690170 6.54D-02 -3.95D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011808 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.559136596 1.24D-02 -4.46D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011358 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.559156017 2.49D-03 -1.94D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011379 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.559156691 5.72D-04 -6.74D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011345 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.559156722 7.52D-05 -3.07D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011349 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.559156723 9.58D-06 -7.14D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011349 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.559156723 9.94D-07 -1.21D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.559156722634 9.94D-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 -15.81297237 -1.16932080 -0.54686634 0.26400651 0.42005655 0.78993038 1.14532578 1.22382274 1.50817761 2.43329868 2.53705965 2.92551258 2.98172449 3.20676634 3.87907178 6.40911180 6.85082365 7.09117016 7.10720800 8.66739739 8.69075432 8.87550472 9.24948211 2 B3u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481 2.57847640 3.12009592 3.17767643 6.75892456 7.04300141 8.59118786 8.70166611 8.81028306 9.19707806 10.79336180 25.84661694 3 B2u -0.45351395 0.38278993 0.85033609 1.35419262 2.45818481 2.57847640 3.12009592 3.17767643 6.75892456 7.04300141 8.59118786 8.70166611 8.81028306 9.19707806 10.79336180 25.84661694 4 B1g 0.78993038 2.43329868 2.92551258 6.85082365 7.10720800 8.69075432 8.87550472 10.56519828 5 B1u -15.81246538 -0.93360254 0.14035507 0.35315083 0.55642288 1.01062558 1.22517156 1.38965997 2.30389188 2.95375952 3.03227460 3.10472172 3.13794467 4.00946833 4.89247743 6.74039174 7.12097248 7.48673111 7.97689611 8.67649176 8.98068860 9.18890422 6 B2g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941 3.15998605 3.23176969 3.78687284 7.19871584 7.86595174 8.62254478 8.77472521 9.40572490 9.78548092 12.59587153 25.99722915 7 B3g -0.04584621 0.45640703 1.29925420 1.50819385 2.72410941 3.15998605 3.23176969 3.78687284 7.19871584 7.86595174 8.62254478 8.77472521 9.40572490 9.78548092 12.59587153 25.99722915 8 Au 1.01062558 2.95375952 3.13794467 7.12097248 7.48673111 8.98068860 9.18890422 10.98784415 E(LUMO) : -0.04584621 au (symmetry 7) - E(HOMO) : -0.45351395 au (symmetry 3) ------------------------------------------ gap : 0.40766774 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.584 0.325 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.559156722634 @ Nuclear repulsion: 15.312500000000 @ Electronic energy: -123.871656722634 @ Final gradient norm: 0.000000993521 Date and time (Linux) : Fri Jan 24 13:55:45 2020 Host name : nazare121 INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 24Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0057 0.0038 0.0914 -0.0196 0.0000 -0.2392 2 N :s 0.0045 0.6557 0.1852 0.0862 -0.0600 0.0000 -1.4146 3 N :s 0.0016 0.0057 -0.0022 -0.7852 0.1644 0.0000 2.0400 4 N :s -0.0059 -0.0040 0.0014 -0.2556 0.1013 -0.0000 -1.6684 5 N :s -0.0026 -0.0499 0.0959 3.2410 -0.3955 -0.0000 -3.8602 6 N :pz -0.0087 -0.1017 0.6573 -0.0920 -0.2290 0.0000 -0.0737 7 N :pz 0.0048 0.0004 -0.0089 0.1180 0.9105 0.0000 0.0864 8 N :pz 0.0053 -0.0003 -0.0023 -0.5420 -3.9220 -0.0000 -0.2891 9 N :pz 0.0021 0.0129 -0.0154 0.2237 1.5114 -0.0000 0.2819 10 N :dxx -0.0006 0.0016 0.0008 -0.0293 0.0024 0.0814 0.0796 11 N :dyy -0.0006 0.0016 0.0008 -0.0293 0.0024 -0.0814 0.0796 12 N :dzz -0.0008 0.0028 -0.0020 -0.0331 0.0195 -0.0000 0.0580 13 N :dxx 0.0019 -0.0054 0.0009 -0.0585 0.0235 -0.3662 0.1225 14 N :dyy 0.0019 -0.0054 0.0009 -0.0585 0.0235 0.3662 0.1225 15 N :dzz 0.0029 -0.0002 -0.0055 -0.0449 -0.0407 -0.0000 0.1852 16 N :dxx 0.0005 -0.0011 -0.0032 -0.5790 0.1297 0.3673 1.3612 17 N :dyy 0.0005 -0.0011 -0.0032 -0.5790 0.1297 -0.3673 1.3612 18 N :dzz 0.0004 0.0079 -0.0187 -0.5884 0.1447 0.0000 1.0986 19 N :fxxz -0.0002 0.0000 0.0000 0.0033 0.0261 -0.0000 0.0017 20 N :fyyz -0.0002 0.0000 0.0000 0.0033 0.0261 0.0000 0.0017 21 N :fzzz -0.0002 -0.0002 0.0003 0.0034 0.0231 -0.0000 0.0026 22 N :fxxz -0.0002 0.0009 -0.0015 0.0544 0.4244 -0.0047 0.0389 23 N :fyyz -0.0002 0.0009 -0.0015 0.0544 0.4244 0.0047 0.0389 24 N :fzzz -0.0003 -0.0013 0.0009 0.0585 0.4202 0.0000 0.0312 25 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 0.0345 0.0251 26 N :g500 -0.0004 0.0010 0.0001 -0.0171 0.0008 -0.0000 0.0501 27 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 0.0342 0.0411 28 N :g500 -0.0002 0.0005 0.0000 -0.0085 0.0004 -0.0345 0.0251 29 N :g500 -0.0005 0.0008 0.0000 -0.0175 0.0061 -0.0342 0.0411 30 N :g500 -0.0003 0.0007 -0.0005 -0.0103 0.0094 0.0000 0.0194 Orbital 8 9 10 11 12 13 1 N :s 0.0414 0.0394 0.0000 -0.0784 -0.0000 -0.4145 2 N :s 0.3595 0.2679 0.0000 0.0220 -0.0000 -1.0006 3 N :s -0.3799 -0.3874 0.0000 1.2530 -0.0000 5.0290 4 N :s 0.9952 0.8379 -0.0000 -2.3461 0.0000 -7.7657 5 N :s -0.0060 0.0825 -0.0000 -0.3361 0.0000 -2.9943 6 N :pz 0.1660 -0.7713 0.0000 -0.5379 0.0000 0.2313 7 N :pz 1.2309 -2.3575 0.0000 0.3604 -0.0000 -0.2595 8 N :pz -5.3224 9.3172 -0.0000 -1.2347 0.0000 1.2265 9 N :pz 1.1153 -0.7607 -0.0000 0.0641 0.0000 -0.0977 10 N :dxx 0.0214 0.0121 -0.0152 -0.0150 -0.1837 0.1739 11 N :dyy 0.0214 0.0121 0.0152 -0.0150 0.1837 0.1739 12 N :dzz -0.0679 -0.0698 0.0000 0.1342 -0.0000 0.1486 13 N :dxx -0.1530 -0.1456 0.0799 0.4733 1.2856 0.2745 14 N :dyy -0.1530 -0.1456 -0.0799 0.4733 -1.2856 0.2745 15 N :dzz 0.1784 0.2658 -0.0000 -0.6600 0.0000 0.5227 16 N :dxx 0.1294 -0.0620 -0.0596 0.0833 -0.2905 1.4281 17 N :dyy 0.1294 -0.0620 0.0596 0.0833 0.2905 1.4281 18 N :dzz -0.6257 -0.3547 0.0000 0.5689 -0.0000 1.3469 19 N :fxxz 0.0320 -0.0608 0.0367 0.0200 -0.0005 -0.0143 20 N :fyyz 0.0320 -0.0608 -0.0367 0.0200 0.0005 -0.0143 21 N :fzzz 0.0317 -0.0538 -0.0000 0.0122 -0.0000 -0.0092 22 N :fxxz 0.5770 -1.0575 -0.3437 0.1408 0.0005 -0.1357 23 N :fyyz 0.5770 -1.0575 0.3437 0.1408 -0.0005 -0.1357 24 N :fzzz 0.5574 -1.0903 0.0000 0.3135 -0.0000 -0.2366 25 N :g500 0.0075 0.0059 -0.0071 -0.0105 -0.0885 0.0569 26 N :g500 0.0150 0.0118 -0.0000 -0.0211 0.0000 0.1139 27 N :g500 -0.0154 -0.0187 -0.0022 0.0384 -0.0862 0.1008 28 N :g500 0.0075 0.0059 0.0071 -0.0105 0.0885 0.0569 29 N :g500 -0.0154 -0.0187 0.0022 0.0384 0.0862 0.1008 30 N :g500 -0.0211 -0.0327 -0.0000 0.0576 -0.0000 0.0500 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504 2 N :px 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914 3 N :px -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900 4 N :px 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463 5 N :dxz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581 6 N :dxz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703 7 N :dxz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147 8 N :fxxx 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699 9 N :fxyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699 10 N :fxzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697 11 N :fxxx 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738 12 N :fxyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738 13 N :fxzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315 14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789 15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789 16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745 Orbital 8 9 10 11 1 N :px 0.3098 0.1618 -0.0000 -4.1908 2 N :px -0.9055 -0.2144 -0.0000 0.6066 3 N :px 4.0439 0.6820 0.0000 5.3702 4 N :px -0.3461 -0.0930 -0.0000 0.8441 5 N :dxz -0.2631 0.2307 -0.0000 0.1097 6 N :dxz 1.8940 -0.7307 0.0000 -0.4618 7 N :dxz -0.4468 0.0307 -0.0000 0.0385 8 N :fxxx -0.0322 -0.0187 -0.0029 0.1410 9 N :fxyy -0.0322 -0.0187 0.0088 0.1410 10 N :fxzz -0.0523 0.0174 0.0000 0.1083 11 N :fxxx -0.6611 -0.0891 -0.0025 -0.5283 12 N :fxyy -0.6611 -0.0891 0.0075 -0.5283 13 N :fxzz -0.3711 -0.1513 -0.0000 -0.5046 14 N :g500 -0.1308 0.2361 -0.1436 0.0567 15 N :g500 -0.1308 0.2361 0.4309 0.0567 16 N :g500 -0.1157 -0.1261 -0.0000 0.0370 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6203 0.3710 -0.1701 -0.7954 0.1246 -0.0000 -0.6504 2 N :py 0.0043 -0.8196 0.0494 -2.3180 -0.3891 0.0000 1.8914 3 N :py -0.0581 3.5749 -0.2247 9.5243 1.6533 -0.0000 -8.2900 4 N :py 0.0580 -1.2116 0.0517 -0.8145 -0.2197 0.0000 0.7463 5 N :dyz -0.0033 -0.0169 -0.1390 0.0125 -0.2093 -0.0000 -0.1581 6 N :dyz -0.0031 0.0757 0.5916 -0.0502 1.3393 0.0000 1.1703 7 N :dyz -0.0267 -0.0533 -0.6709 0.1156 -0.3538 -0.0000 -0.3147 8 N :fxxy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 -0.0480 0.0699 9 N :fyyy 0.0007 -0.0221 0.0002 -0.0562 -0.0201 0.0160 0.0699 10 N :fyzz 0.0006 -0.0215 0.0050 -0.0555 0.0162 0.0000 0.0697 11 N :fxxy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 0.4496 1.1738 12 N :fyyy 0.0058 -0.3840 0.0249 -1.0639 -0.1328 -0.1499 1.1738 13 N :fyzz 0.0099 -0.3867 0.0057 -1.0722 -0.5692 0.0000 1.2315 14 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 -0.0043 -0.0789 15 N :g500 -0.0004 -0.0067 -0.0572 0.0052 -0.0974 0.0014 -0.0789 16 N :g500 -0.0009 -0.0077 -0.0565 0.0040 -0.0959 -0.0000 -0.0745 Orbital 8 9 10 11 1 N :py 0.3098 0.1618 -0.0000 -4.1908 2 N :py -0.9055 -0.2144 -0.0000 0.6066 3 N :py 4.0439 0.6820 0.0000 5.3702 4 N :py -0.3461 -0.0930 0.0000 0.8441 5 N :dyz -0.2631 0.2307 -0.0000 0.1097 6 N :dyz 1.8940 -0.7307 0.0000 -0.4618 7 N :dyz -0.4468 0.0307 -0.0000 0.0385 8 N :fxxy -0.0322 -0.0187 0.0088 0.1410 9 N :fyyy -0.0322 -0.0187 -0.0029 0.1410 10 N :fyzz -0.0523 0.0174 0.0000 0.1083 11 N :fxxy -0.6611 -0.0891 0.0075 -0.5283 12 N :fyyy -0.6611 -0.0891 -0.0025 -0.5283 13 N :fyzz -0.3711 -0.1513 -0.0000 -0.5046 14 N :g500 -0.1308 0.2361 0.4309 0.0567 15 N :g500 -0.1308 0.2361 -0.1436 0.0567 16 N :g500 -0.1157 -0.1261 -0.0000 0.0370 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1628 0.0303 -0.3674 -0.1796 0.0000 -0.0752 2.4219 2 N :dxy -0.7324 -0.1598 2.5712 0.7883 -0.0000 0.2218 -8.8380 3 N :dxy 0.7345 0.1192 -0.5810 -0.0643 0.0000 -0.0491 0.7034 4 N :fxyz -0.0001 -0.0735 -0.0011 0.0291 -0.0000 0.8208 0.0355 5 N :fxyz -0.0094 0.6874 0.0011 0.0464 0.0000 -0.3379 -0.0096 6 N :g500 0.0690 0.0142 -0.1771 -0.1588 0.2041 -0.0145 0.8813 7 N :g500 0.0690 0.0142 -0.1771 -0.1588 -0.2041 -0.0145 0.8813 8 N :g500 0.0684 0.0045 -0.1725 0.3682 0.0000 -0.0526 0.9151 Orbital 8 1 N :dxy -2.3806 2 N :dxy 14.2645 3 N :dxy -0.7727 6 N :g500 -1.5746 7 N :g500 -1.5746 8 N :g500 -1.6017 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7086 -0.0027 0.0105 0.0665 0.0726 0.0000 0.1757 2 N :s 0.0040 0.7147 -0.2761 0.1939 0.0950 0.0000 1.0293 3 N :s 0.0015 0.0156 -0.0850 -0.5358 -0.9049 0.0000 -1.4972 4 N :s -0.0052 0.0060 0.0333 -0.2296 -1.5794 -0.0000 1.0087 5 N :s -0.0027 -0.0264 -0.4879 1.9061 10.1130 0.0000 2.3597 6 N :pz -0.0084 0.1636 0.6432 -0.4817 0.1997 0.0000 0.6018 7 N :pz 0.0054 -0.0034 0.1138 0.3030 -0.4771 0.0000 0.5885 8 N :pz 0.0025 -0.0084 -0.5328 -1.4023 2.1342 0.0000 -2.5024 9 N :pz 0.0020 -0.0136 0.8371 1.1325 -3.9210 -0.0000 0.8361 10 N :dxx -0.0006 0.0023 -0.0039 -0.0171 -0.0339 0.0803 -0.0409 11 N :dyy -0.0006 0.0023 -0.0039 -0.0171 -0.0339 -0.0803 -0.0409 12 N :dzz -0.0008 0.0019 -0.0057 -0.0292 -0.0142 0.0000 -0.0732 13 N :dxx 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 -0.3563 -0.1633 14 N :dyy 0.0018 -0.0021 -0.0161 -0.0565 -0.0226 0.3563 -0.1633 15 N :dzz 0.0029 -0.0059 0.0179 0.0033 -0.1567 0.0000 -0.0003 16 N :dxx 0.0005 0.0042 -0.0379 -0.3721 -0.9844 0.4400 -0.8541 17 N :dyy 0.0005 0.0042 -0.0379 -0.3721 -0.9844 -0.4400 -0.8541 18 N :dzz 0.0009 0.0011 -0.0845 -0.6121 -0.6515 -0.0000 -1.5827 19 N :fxxz -0.0002 0.0001 0.0046 0.0119 -0.0142 -0.0009 0.0242 20 N :fyyz -0.0002 0.0001 0.0046 0.0119 -0.0142 0.0009 0.0242 21 N :fzzz -0.0002 0.0001 0.0026 0.0082 -0.0092 -0.0000 0.0142 22 N :fxxz 0.0001 0.0002 0.0578 0.1467 -0.2087 0.0080 0.2975 23 N :fyyz 0.0001 0.0002 0.0578 0.1467 -0.2087 -0.0080 0.2975 24 N :fzzz -0.0001 0.0005 0.0652 0.1775 -0.2571 -0.0000 0.3668 25 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 0.0329 -0.0121 26 N :g500 -0.0003 0.0010 -0.0012 -0.0091 -0.0234 0.0000 -0.0242 27 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 0.0331 -0.0322 28 N :g500 -0.0002 0.0005 -0.0006 -0.0045 -0.0117 -0.0329 -0.0121 29 N :g500 -0.0004 0.0011 -0.0021 -0.0123 -0.0189 -0.0331 -0.0322 30 N :g500 -0.0003 0.0006 -0.0023 -0.0100 -0.0008 0.0000 -0.0250 Orbital 8 9 10 11 12 1 N :s 0.1578 0.0402 0.0000 0.2081 -0.3434 2 N :s 0.9535 0.2413 0.0000 0.4331 -0.8482 3 N :s -1.8149 -1.1757 0.0000 -2.3919 5.2984 4 N :s 0.0140 0.6190 -0.0000 3.7026 -6.9367 5 N :s 10.4794 0.7703 0.0000 -0.0764 -8.4219 6 N :pz -0.3632 -0.2484 0.0000 -0.4437 -0.0386 7 N :pz -0.5411 -4.2305 0.0000 0.8268 0.3946 8 N :pz 2.3158 17.3452 -0.0000 -3.9682 -1.8396 9 N :pz -3.3882 -0.0622 -0.0000 1.3124 2.1976 10 N :dxx -0.0729 -0.0010 0.1289 -0.0635 0.1616 11 N :dyy -0.0729 -0.0010 -0.1289 -0.0635 0.1616 12 N :dzz -0.0096 -0.0459 0.0000 -0.1144 0.1138 13 N :dxx -0.0443 -0.1574 -0.9450 -0.3721 0.1720 14 N :dyy -0.0443 -0.1574 0.9450 -0.3721 0.1720 15 N :dzz -0.3248 -0.0173 -0.0000 0.2264 0.8771 16 N :dxx -1.7272 -0.4728 0.2294 -0.4598 2.0706 17 N :dyy -1.7272 -0.4728 -0.2294 -0.4598 2.0706 18 N :dzz -0.4562 -2.1045 -0.0000 -1.2958 1.0043 19 N :fxxz -0.0195 -0.0891 -0.0209 0.0520 0.0224 20 N :fyyz -0.0195 -0.0891 0.0209 0.0520 0.0224 21 N :fzzz -0.0077 -0.0730 -0.0000 0.0343 0.0033 22 N :fxxz -0.2489 -1.6667 0.2390 0.6340 0.2509 23 N :fyyz -0.2489 -1.6667 -0.2390 0.6340 0.2509 24 N :fzzz -0.3409 -1.8747 0.0000 0.7926 0.4116 25 N :g500 -0.0246 -0.0042 0.0608 -0.0167 0.0574 26 N :g500 -0.0492 -0.0084 0.0000 -0.0334 0.1148 27 N :g500 -0.0359 -0.0218 0.0670 -0.0483 0.1084 28 N :g500 -0.0246 -0.0042 -0.0608 -0.0167 0.0574 29 N :g500 -0.0359 -0.0218 -0.0670 -0.0483 0.1084 30 N :g500 0.0000 -0.0076 0.0000 -0.0462 0.0265 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160 2 N :px 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613 3 N :px -0.2405 -3.9578 3.6504 10.4170 0.0000 -4.3706 10.1195 4 N :px 0.2229 1.8525 -1.0651 -0.9629 -0.0000 0.7981 -0.9067 5 N :dxz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823 6 N :dxz 0.0074 0.0487 -0.6026 0.2985 0.0000 1.7805 0.7417 7 N :dxz 0.0117 -0.0300 1.1865 -0.6191 -0.0000 -0.8656 -0.5151 8 N :fxxx 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787 9 N :fxyy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787 10 N :fxzz 0.0012 0.0228 -0.0177 -0.0581 -0.0000 0.0309 -0.0830 11 N :fxxx 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168 12 N :fxyy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168 13 N :fxzz 0.0241 0.4225 -0.4082 -1.1612 -0.0000 0.6061 -1.3474 14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336 15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336 16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 -0.0000 -0.1006 -0.0417 Orbital 8 9 10 1 N :px -0.1031 0.0000 0.8571 2 N :px -0.7269 0.0000 -0.1772 3 N :px 2.7840 -0.0000 -0.9458 4 N :px 0.1395 0.0000 -0.3058 5 N :dxz -0.0583 -0.0000 0.5634 6 N :dxz 0.3407 0.0000 -2.2018 7 N :dxz -1.0761 -0.0000 0.4199 8 N :fxxx 0.0014 0.0060 0.0226 9 N :fxyy 0.0014 -0.0181 0.0226 10 N :fxzz -0.0629 0.0000 -0.1925 11 N :fxxx -0.4491 0.0008 0.0813 12 N :fxyy -0.4491 -0.0024 0.0813 13 N :fxzz 0.4415 0.0000 0.0127 14 N :g500 -0.0274 -0.1449 0.0722 15 N :g500 -0.0274 0.4346 0.0722 16 N :g500 -0.0037 -0.0000 0.4242 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6784 -0.3987 -0.3313 -0.6696 -0.0000 -0.2376 0.7160 2 N :py 0.0478 0.9159 -0.8718 -2.5636 0.0000 0.9874 -2.3613 3 N :py -0.2405 -3.9578 3.6504 10.4170 -0.0000 -4.3706 10.1195 4 N :py 0.2229 1.8525 -1.0651 -0.9629 0.0000 0.7981 -0.9067 5 N :dyz 0.0001 -0.0070 0.1386 -0.0640 0.0000 -0.2019 -0.0823 6 N :dyz 0.0074 0.0487 -0.6026 0.2985 -0.0000 1.7805 0.7417 7 N :dyz 0.0117 -0.0300 1.1865 -0.6191 0.0000 -0.8656 -0.5151 8 N :fxxy 0.0017 0.0234 -0.0220 -0.0586 -0.0458 0.0358 -0.0787 9 N :fyyy 0.0017 0.0234 -0.0220 -0.0586 0.0153 0.0358 -0.0787 10 N :fyzz 0.0012 0.0228 -0.0177 -0.0581 0.0000 0.0309 -0.0830 11 N :fxxy 0.0263 0.4201 -0.4004 -1.1485 0.4628 0.6059 -1.4168 12 N :fyyy 0.0263 0.4201 -0.4004 -1.1485 -0.1543 0.6059 -1.4168 13 N :fyzz 0.0241 0.4225 -0.4082 -1.1612 0.0000 0.6061 -1.3474 14 N :g500 -0.0002 -0.0030 0.0503 -0.0248 0.0033 -0.0871 -0.0336 15 N :g500 -0.0002 -0.0030 0.0503 -0.0248 -0.0011 -0.0871 -0.0336 16 N :g500 -0.0001 -0.0040 0.0542 -0.0251 0.0000 -0.1006 -0.0417 Orbital 8 9 10 1 N :py -0.1031 -0.0000 0.8571 2 N :py -0.7269 0.0000 -0.1772 3 N :py 2.7840 0.0000 -0.9458 4 N :py 0.1395 0.0000 -0.3058 5 N :dyz -0.0583 -0.0000 0.5634 6 N :dyz 0.3407 0.0000 -2.2018 7 N :dyz -1.0761 -0.0000 0.4199 8 N :fxxy 0.0014 -0.0181 0.0226 9 N :fyyy 0.0014 0.0060 0.0226 10 N :fyzz -0.0629 -0.0000 -0.1925 11 N :fxxy -0.4491 -0.0024 0.0813 12 N :fyyy -0.4491 0.0008 0.0813 13 N :fyzz 0.4415 -0.0000 0.0127 14 N :g500 -0.0274 0.4346 0.0722 15 N :g500 -0.0274 -0.1449 0.0722 16 N :g500 -0.0037 -0.0000 0.4242 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1606 0.2578 -0.1962 0.0000 0.1564 0.7244 1.8535 2 N :dxy -0.7127 -1.8899 1.4623 -0.0000 -0.7180 -2.4057 -5.7927 3 N :dxy 0.8800 0.4588 -0.5795 0.0000 0.1044 0.1616 0.6631 4 N :fxyz -0.0018 -0.0418 -0.0582 -0.0000 -0.1358 -0.7893 0.2967 5 N :fxyz 0.0160 0.4781 0.6834 0.0000 -0.0332 0.4507 -0.1939 6 N :g500 0.0658 0.1216 -0.0931 0.2042 -0.0035 0.2535 0.5445 7 N :g500 0.0658 0.1216 -0.0931 -0.2042 -0.0035 0.2535 0.5445 8 N :g500 0.0661 0.1340 -0.0791 0.0000 0.5386 0.1318 0.5669 Orbital 8 1 N :dxy -2.9823 2 N :dxy 16.5531 3 N :dxy -1.0953 4 N :fxyz -0.0318 5 N :fxyz 0.0343 6 N :g500 -1.8056 7 N :g500 -1.8056 8 N :g500 -1.7804 Total CPU time used in SIRIUS : 0.60 seconds Total wall time used in SIRIUS : 0.34 seconds Date and time (Linux) : Fri Jan 24 13:55:45 2020 Host name : nazare121 NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -109.3047679962702006 Iter. 1: Coupled cluster CC2 energy : -109.3001242085620817 Iter. 2: Coupled cluster CC2 energy : -109.3501383067511057 Iter. 3: Coupled cluster CC2 energy : -109.3690336458154064 Iter. 4: Coupled cluster CC2 energy : -109.3697994681549517 Iter. 5: Coupled cluster CC2 energy : -109.3700276101833140 Iter. 6: Coupled cluster CC2 energy : -109.3700077337581007 Iter. 7: Coupled cluster CC2 energy : -109.3700274839406887 Iter. 8: Coupled cluster CC2 energy : -109.3700344231811954 Iter. 9: Coupled cluster CC2 energy : -109.3700315944052761 Iter. 10: Coupled cluster CC2 energy : -109.3700323225486386 Iter. 11: Coupled cluster CC2 energy : -109.3700319691116363 Iter. 12: Coupled cluster CC2 energy : -109.3700319848926341 Iter. 13: Coupled cluster CC2 energy : -109.3700319816039581 CC2 energy converged to within 0.10D-07 is -109.370031981604 Final 2-norm of the CC vector function: 1.26821584D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5591567226 Total MP2 energy: -109.3047679963 Total CC2 energy: -109.3700319816 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5420086267 14.7488049849 2 0.5773737336 15.7111384990 3 0.6151386659 16.7387745791 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.828023354953217 @@ 1 2 -108.792658247955799 @@ 1 3 -108.754893315745662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7479 % Double Excitation Contribution : 9.2521 % ||T1||/||T2|| : 3.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.922275 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 2 1 3 | 85 58 | 32797 | -0.076445 | | 7 5 3 1 | 1 2 1 3 | 101 58 | 34277 | -0.076446 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | 0.079832 | | 1 6 5 2 | 1 1 2 1 | 144 85 | 39550 | 0.117044 | | 1 7 5 3 | 1 1 2 1 | 144 101 | 39566 | 0.117044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9466 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8414 % Double Excitation Contribution : 19.1586 % ||T1||/||T2|| : 2.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | 0.863396 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 30794 | 0.094067 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 30822 | 0.109564 | | 6 5 2 1 | 1 1 1 2 | 85 29 | 32768 | 0.129368 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.197737 | | 7 5 3 1 | 1 1 1 2 | 101 29 | 34248 | 0.129370 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.197728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9370 Printed all single excitations greater than 0.179824 Printed all double excitations greater than 0.087541 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.7943 % Double Excitation Contribution : 31.2057 % ||T1||/||T2|| : 1.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.177591 | | 2 2 | 1 1 | 82 | | 0.524917 | | 3 3 | 1 1 | 97 | | 0.524908 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | -0.223469 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.379777 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.223481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9092 Printed all single excitations greater than 0.165885 Printed all double excitations greater than 0.111724 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5168417844 14.0639803700 2 0.5437872838 14.7972047079 3 0.6199063778 16.8685106194 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.853190197244302 @@ 1 2 -108.826244697808121 @@ 1 3 -108.750125603846215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8096 % Double Excitation Contribution (+/-): 1.4412 % / 2.7491 % ||T1||/||T2|| : 4.7817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.769597 | | 5 5 | 1 2 | 140 | | -0.566866 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.048028 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.065971 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.048028 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.065971 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | -0.047395 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | -0.047395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.195765 Printed all double excitations greater than 0.040941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5942 % Double Excitation Contribution (+/-): 1.6576 % / 2.7482 % ||T1||/||T2|| : 4.6581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.602995 | | 5 5 | 1 2 | 140 | | 0.705862 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.051681 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.051723 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.055912 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.051681 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.051723 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.055912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8685 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3212 % Double Excitation Contribution (+/-): 5.2904 % / 1.3884 % ||T1||/||T2|| : 3.7380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.649378 | | 3 3 | 1 1 | 97 | | 0.649378 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.207201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.193206 Printed all double excitations greater than 0.051687 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4454161625 12.1203903323 2 0.5788835211 15.7522219056 3 0.6307101686 17.1624967242 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.924615819059852 @@ 2 2 -108.791148460500423 @@ 2 3 -108.739321812956376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8595 % Double Excitation Contribution : 25.1405 % ||T1||/||T2|| : 1.7256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.192614 | | 6 5 | 1 2 | 97 | | 0.823109 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.128528 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.177980 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.275878 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.229030 | | 2 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.134464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.173043 Printed all double excitations greater than 0.100281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3989 % Double Excitation Contribution : 5.6011 % ||T1||/||T2|| : 4.1053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.966231 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | 0.069793 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | 0.050667 | | 5 5 2 1 | 17 18 1 3 | 65 74 | 34931 | -0.056245 | | 2 5 5 1 | 9 18 1 3 | 93 74 | 34959 | -0.093098 | | 2 5 5 1 | 10 18 2 3 | 109 74 | 34975 | -0.087403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194318 Printed all double excitations greater than 0.047333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6000 % Double Excitation Contribution : 9.4000 % ||T1||/||T2|| : 3.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.879140 | | 6 5 | 1 2 | 97 | | 0.320281 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.088947 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.074740 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.074460 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | -0.066068 | | 2 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.100966 | | 6 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.062984 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.090144 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.086585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190368 Printed all double excitations greater than 0.061319 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3977288339 10.8227521102 2 0.5626754220 15.3111770941 3 0.6180273113 16.8173786189 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.972303147718762 @@ 2 2 -108.807356559585088 @@ 2 3 -108.752004670343808 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0835 % Double Excitation Contribution (+/-): 1.4911 % / 4.4254 % ||T1||/||T2|| : 3.9877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.951464 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.061150 | | 5 5 2 1 | 21 25 1 1 | 69 25 | (-) 29349 | -0.049738 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.086605 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.083718 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.105568 | | 2 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.072230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2186 % Double Excitation Contribution (+/-): 0.5716 % / 1.2098 % ||T1||/||T2|| : 7.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.968068 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 17 18 1 3 | 65 74 | (+) 34931 | -0.026735 | | 2 5 5 1 | 9 18 1 3 | 93 74 | (-) 34959 | 0.038362 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (+) 34975 | -0.038323 | | 2 5 5 1 | 10 18 2 3 | 109 74 | (-) 34975 | 0.041117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5789 % Double Excitation Contribution (+/-): 1.2661 % / 3.1550 % ||T1||/||T2|| : 4.6496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.916048 | | 6 5 | 1 2 | 97 | | 0.221544 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.043615 | | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.089119 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.061695 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.062108 | | 2 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.051027 | | 6 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.044022 | | 5 1 2 5 | 11 6 1 2 | 59 149 | (-) 43475 | -0.046651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042053 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4454161625 12.1203903323 2 0.5788835211 15.7522219056 3 0.6307101686 17.1624967242 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.924615819059866 @@ 3 2 -108.791148460500423 @@ 3 3 -108.739321812956561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8595 % Double Excitation Contribution : 25.1405 % ||T1||/||T2|| : 1.7256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.192614 | | 7 5 | 1 2 | 97 | | 0.823109 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.128528 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.229030 | | 5 5 3 1 | 13 25 1 1 | 69 25 | 29349 | 0.134464 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.275878 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.177980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.173043 Printed all double excitations greater than 0.100281 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3989 % Double Excitation Contribution : 5.6011 % ||T1||/||T2|| : 4.1053 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.966231 | +-----------------------------------------------------------------------------+ | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | 0.050667 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | 0.069793 | | 5 6 3 2 | 1 2 1 1 | 57 86 | 36291 | -0.056245 | | 3 6 5 2 | 1 2 1 1 | 85 86 | 36319 | -0.087403 | | 3 6 5 2 | 2 2 2 1 | 101 86 | 36335 | -0.093098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.194318 Printed all double excitations greater than 0.047333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6000 % Double Excitation Contribution : 9.4000 % ||T1||/||T2|| : 3.1046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.879140 | | 7 5 | 1 2 | 97 | | 0.320281 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | 32255 | 0.100966 | | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.066068 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.074460 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.074740 | | 3 5 5 1 | 10 22 2 2 | 109 50 | 32239 | 0.088947 | | 7 1 1 5 | 15 6 1 2 | 15 149 | 43431 | 0.062984 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.086585 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.090144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.190368 Printed all double excitations greater than 0.061319 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 97 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3977288339 10.8227521102 2 0.5626754220 15.3111770941 3 0.6180273113 16.8173786189 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.972303147718776 @@ 3 2 -108.807356559585088 @@ 3 3 -108.752004670343979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0835 % Double Excitation Contribution (+/-): 1.4911 % / 4.4254 % ||T1||/||T2|| : 3.9877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.951464 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | (-) 32041 | -0.061150 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.105568 | | 5 5 3 1 | 13 25 1 1 | 69 25 | (-) 29349 | -0.072230 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.086605 | | 3 5 5 1 | 1 25 1 1 | 85 25 | (-) 29365 | -0.049738 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.083718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193993 Printed all double excitations greater than 0.048648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2186 % Double Excitation Contribution (+/-): 0.5716 % / 1.2098 % ||T1||/||T2|| : 7.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.968068 | +-----------------------------------------------------------------------------+ | 5 6 3 2 | 1 2 1 1 | 57 86 | (+) 36291 | -0.026735 | | 3 6 5 2 | 1 2 1 1 | 85 86 | (-) 36319 | 0.041117 | | 3 6 5 2 | 2 2 2 1 | 101 86 | (-) 36335 | 0.038362 | | 8 5 1 2 | 2 17 1 1 | 2 65 | (+) 50534 | 0.038323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198211 Printed all double excitations greater than 0.026694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5789 % Double Excitation Contribution (+/-): 1.2661 % / 3.1550 % ||T1||/||T2|| : 4.6496 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.916048 | | 7 5 | 1 2 | 97 | | 0.221544 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 23 1 2 | 11 51 | (-) 32255 | -0.051027 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.062108 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.089119 | | 3 5 5 1 | 10 22 2 2 | 109 50 | (-) 32239 | -0.043615 | | 7 1 1 5 | 11 6 3 2 | 43 149 | (-) 43459 | -0.046651 | | 5 1 3 5 | 3 6 1 2 | 59 149 | (-) 43475 | -0.044022 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.061695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.195529 Printed all double excitations greater than 0.042053 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 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 0.6237372315 16.9727534515 2 0.6319358562 17.1958493800 3 0.8146252428 22.1670804688 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.746294750138560 @@ 4 2 -108.738096125371541 @@ 4 3 -108.555406738811413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.9728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.9590 % Double Excitation Contribution : 30.0410 % ||T1||/||T2|| : 1.5260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.579063 | | 3 2 | 1 1 | 25 | | 0.579069 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.262012 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.225379 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.262010 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.225377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.167283 Printed all double excitations greater than 0.109619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5437 % Double Excitation Contribution : 28.4563 % ||T1||/||T2|| : 1.5856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.585928 | | 3 2 | 1 1 | 25 | | -0.585943 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | 0.237365 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.237364 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.237358 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.237359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.169167 Printed all double excitations greater than 0.106689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0293 % Double Excitation Contribution : 99.9707 % ||T1||/||T2|| : 0.0171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011705 | | 3 2 | 5 1 | 29 | | -0.011706 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.499928 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.499932 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.499929 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.499912 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003421 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** 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 0.6273454454 17.0709379472 2 0.6311422677 17.1742547387 3 0.8151324892 22.1808833465 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.742686536203308 @@ 4 2 -108.738889713860857 @@ 4 3 -108.554899492372243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7754 % Double Excitation Contribution (+/-): 0.6996 % / 7.5250 % ||T1||/||T2|| : 3.3405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.663818 | | 3 2 | 1 1 | 25 | | -0.663847 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.130714 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.109249 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.130707 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.109243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191599 Printed all double excitations greater than 0.057357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1695 % Double Excitation Contribution (+/-): 0.7128 % / 9.1177 % ||T1||/||T2|| : 3.0286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.657803 | | 3 2 | 1 1 | 25 | | -0.657777 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.154380 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | -0.110987 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.154385 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.110991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.189915 Printed all double excitations greater than 0.062707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6584 % Double Excitation Contribution (+/-): 0.0031 % / 99.3385 % ||T1||/||T2|| : 0.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.042950 | | 2 3 | 2 1 | 41 | | -0.035804 | | 3 2 | 1 1 | 25 | | -0.042909 | | 3 2 | 2 1 | 26 | | -0.035773 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.408547 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.573989 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.408741 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.574334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.016228 Printed all double excitations greater than 0.199341 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2885291549 7.8512776889 2 0.3418753683 9.3029019994 3 0.4617287169 12.5642775160 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.081502826735957 @@ 5 2 -109.028156613280032 @@ 5 3 -108.908303264714974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4998 % Double Excitation Contribution : 3.5002 % ||T1||/||T2|| : 5.2507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690139 | | 7 3 | 1 1 | 101 | | -0.690139 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.040522 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.040522 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.049030 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.049030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037417 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3087 % Double Excitation Contribution : 4.6913 % ||T1||/||T2|| : 4.5073 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.656441 | | 6 2 | 1 1 | 85 | | -0.489404 | | 7 3 | 1 1 | 101 | | -0.489404 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.062321 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.070725 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.070725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.195252 Printed all double excitations greater than 0.043319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.5643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8394 % Double Excitation Contribution : 7.1606 % ||T1||/||T2|| : 3.6008 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 | | 0.219390 | | 5 1 | 1 3 | 57 | | 0.851505 | | 6 2 | 1 1 | 85 | | 0.238468 | | 7 3 | 1 1 | 101 | | 0.238468 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.099982 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.065065 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.110939 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.110939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.192706 Printed all double excitations greater than 0.053518 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.101 Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1649712678 4.4890965516 2 0.2139577112 5.8220854846 3 0.3319718686 9.0334140640 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.205060713808820 @@ 5 2 -109.156074270387947 @@ 5 3 -109.038060112982194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2113 % Double Excitation Contribution (+/-): 0.2776 % / 0.5111 % ||T1||/||T2|| : 11.2157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.688440 | | 7 3 | 1 1 | 101 | | 0.688440 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004048 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009546 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.006364 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.004509 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.004718 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007860 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.006165 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009546 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007860 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.006364 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004509 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004718 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.006165 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004048 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | 0.007757 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.009333 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.014818 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007505 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.008407 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004927 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.004522 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.017236 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004927 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004522 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004395 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004279 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.014749 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.014818 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.011324 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | 0.007505 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.009281 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.008407 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.017236 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.007757 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009333 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.008125 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005853 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003683 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003683 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.009287 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.004987 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006215 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.009287 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006215 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.003776 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.006320 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.008049 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.006282 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.004581 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.008935 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.008608 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.006245 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.004786 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.009513 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005430 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.003987 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.007032 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003866 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.009513 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005430 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.003987 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.009287 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006215 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009287 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.004987 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006215 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003776 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.006320 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.009513 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005430 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.003987 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.008935 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.008608 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006245 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.006282 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004581 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004786 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.007032 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003866 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003987 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008049 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009513 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005430 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.014749 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.011324 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.009281 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.008125 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005853 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004395 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199210 Printed all double excitations greater than 0.003552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1661 % Double Excitation Contribution (+/-): 0.2114 % / 0.6225 % ||T1||/||T2|| : 10.9051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.696026 | | 7 3 | 1 1 | 101 | | 0.696026 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003795 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.009986 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.007034 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.004615 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.005136 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.008206 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.006442 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009986 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.008206 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.007034 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.004615 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.005136 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.006442 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003795 | | 5 2 1 2 | 1 3 1 1 | 1 84 | (-) 14111 | -0.008214 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.009542 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.016794 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.013268 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.010239 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009756 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006896 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004201 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005168 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005224 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.018032 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004201 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005168 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005224 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.014528 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.016794 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.008609 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.013268 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.008404 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.010239 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.018032 | | 1 3 5 3 | 22 3 1 1 | 138 99 | (-) 16798 | 0.008214 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.009542 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009756 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006896 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.009131 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.005275 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006184 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.005873 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.008812 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | 0.005989 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.004870 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009026 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.009179 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | 0.006250 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | -0.004552 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.009249 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005367 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.003974 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.009131 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005275 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006184 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.005873 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.009026 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.009179 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.006250 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.005989 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.004870 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.004552 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.003974 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.008812 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.009249 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005367 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005155 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.004352 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.003883 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.004147 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005218 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.004496 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005155 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.004352 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.014528 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.003883 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.008609 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.008404 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.004147 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005218 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.004496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.003653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4465 % Double Excitation Contribution (+/-): 0.5105 % / 1.0430 % ||T1||/||T2|| : 7.9605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.943263 | | 5 1 | 2 3 | 58 | | -0.252191 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.043598 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.043598 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.035895 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | -0.035895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198440 Printed all double excitations greater than 0.024928 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2473797307 6.7315448990 2 0.4127486530 11.2314621803 3 0.6384835931 17.3740223640 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.122652250862956 @@ 6 2 -108.957283328554013 @@ 6 3 -108.731548388488250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2769 % Double Excitation Contribution : 6.7231 % ||T1||/||T2|| : 3.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.951619 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.085669 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.107739 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.129250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193160 Printed all double excitations greater than 0.051858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8608 % Double Excitation Contribution : 3.1392 % ||T1||/||T2|| : 5.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.954437 | | 5 2 | 2 1 | 50 | | -0.207003 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.035615 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.039044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5332 % Double Excitation Contribution : 14.4668 % ||T1||/||T2|| : 2.4315 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 | 50 | | 0.668844 | | 6 1 | 1 2 | 17 | | 0.573421 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.077064 | | 5 1 1 2 | 26 22 1 1 | 26 67 | 11246 | -0.086901 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.146777 | | 7 1 3 2 | 4 11 1 1 | 104 56 | 9454 | -0.098860 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.205646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.184968 Printed all double excitations greater than 0.076070 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 Start vector guessed from diagonal ... selected element no. 50 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2137133397 5.8154357980 2 0.3707319972 10.0881308148 3 0.6308233600 17.1655768177 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.156318641881029 @@ 6 2 -108.999299984400167 @@ 6 3 -108.739208621598095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1326 % Double Excitation Contribution (+/-): 0.5799 % / 1.2876 % ||T1||/||T2|| : 7.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.972845 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.032771 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.030415 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.052383 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.041056 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.041166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1027 % Double Excitation Contribution (+/-): 0.2170 % / 0.6803 % ||T1||/||T2|| : 10.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.954110 | | 5 2 | 2 1 | 50 | | -0.234442 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004787 | | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.016266 | | 5 2 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004326 | | 5 2 1 1 | 1 8 2 3 | 29 38 | (-) 6319 | 0.005734 | | 5 2 1 1 | 4 8 2 3 | 32 38 | (-) 6322 | 0.007632 | | 5 2 1 1 | 5 8 2 3 | 33 38 | (-) 6323 | 0.013391 | | 5 2 1 1 | 7 8 2 3 | 35 38 | (-) 6325 | 0.008126 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.007220 | | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012321 | | 5 2 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005291 | | 7 2 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007769 | | 7 2 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004198 | | 1 2 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.007867 | | 1 2 5 1 | 11 4 1 2 | 127 19 | (-) 3187 | -0.005306 | | 1 2 5 1 | 13 4 1 2 | 129 19 | (-) 3189 | -0.005198 | | 1 2 5 1 | 14 4 1 2 | 130 19 | (-) 3190 | -0.004358 | | 1 2 5 1 | 6 4 2 2 | 149 19 | (-) 3209 | -0.007867 | | 1 2 5 1 | 8 4 2 2 | 151 19 | (-) 3211 | -0.004358 | | 1 2 5 1 | 25 8 1 3 | 141 38 | (-) 6431 | -0.005927 | | 1 2 5 1 | 2 8 2 3 | 145 38 | (-) 6435 | -0.009396 | | 1 2 5 1 | 4 8 2 3 | 147 38 | (-) 6437 | -0.006035 | | 1 2 5 1 | 25 10 1 3 | 141 40 | (-) 6771 | 0.004299 | | 5 1 1 2 | 19 11 3 1 | 75 56 | (-) 9425 | -0.004785 | | 5 1 1 2 | 19 12 2 1 | 47 57 | (-) 9567 | -0.004254 | | 5 1 1 2 | 23 12 2 1 | 51 57 | (-) 9571 | -0.005376 | | 5 1 1 2 | 11 13 2 1 | 39 58 | (-) 9729 | 0.007374 | | 5 1 1 2 | 7 15 2 1 | 35 60 | (-) 10065 | 0.004300 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (+) 11247 | 0.007157 | | 5 1 1 2 | 27 22 1 1 | 27 67 | (-) 11247 | 0.006936 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (+) 11250 | 0.008782 | | 5 1 1 2 | 2 22 2 1 | 30 67 | (-) 11250 | 0.010498 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (+) 11251 | 0.015909 | | 5 1 1 2 | 3 22 2 1 | 31 67 | (-) 11251 | 0.016364 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (+) 11253 | 0.009904 | | 5 1 1 2 | 5 22 2 1 | 33 67 | (-) 11253 | 0.012096 | | 5 1 1 2 | 8 22 2 1 | 36 67 | (+) 11256 | -0.004034 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | -0.011707 | | 5 1 1 2 | 27 24 1 1 | 27 69 | (-) 11587 | -0.003895 | | 6 1 2 2 | 6 11 1 1 | 90 56 | (+) 9440 | -0.006313 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | 0.007851 | | 7 1 3 2 | 5 11 1 1 | 105 56 | (-) 9455 | 0.006691 | | 7 1 3 2 | 8 11 1 1 | 108 56 | (-) 9458 | 0.009373 | | 7 1 3 2 | 9 11 1 1 | 109 56 | (-) 9459 | 0.015987 | | 7 1 3 2 | 11 11 1 1 | 111 56 | (-) 9461 | 0.010210 | | 7 1 3 2 | 14 11 1 1 | 114 56 | (-) 9464 | -0.003890 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.017108 | | 1 1 5 2 | 14 11 2 1 | 157 56 | (+) 9507 | 0.004257 | | 1 1 5 2 | 1 12 2 1 | 144 57 | (-) 9664 | -0.004314 | | 1 1 5 2 | 23 22 1 1 | 139 67 | (+) 11359 | -0.004336 | | 1 1 5 2 | 23 22 1 1 | 139 67 | (-) 11359 | -0.004225 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (+) 11363 | -0.005368 | | 1 1 5 2 | 27 22 1 1 | 143 67 | (-) 11363 | -0.005939 | | 1 1 5 2 | 2 22 2 1 | 145 67 | (-) 11365 | -0.004416 | | 6 6 2 5 | 3 15 1 1 | 87 95 | (-) 16067 | -0.004045 | | 6 1 1 1 | 3 25 2 1 | 19 25 | (-) 21795 | 0.004461 | | 6 1 1 1 | 15 27 1 1 | 15 27 | (-) 22019 | -0.004285 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.010419 | | 6 1 1 1 | 3 19 1 3 | 3 73 | (-) 27251 | 0.004440 | | 6 1 1 1 | 14 19 2 3 | 30 73 | (-) 27278 | 0.005059 | | 6 1 1 1 | 15 19 2 3 | 31 73 | (-) 27279 | 0.007858 | | 6 1 1 1 | 2 19 3 3 | 34 73 | (+) 27282 | 0.006740 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (+) 27283 | 0.004532 | | 6 1 1 1 | 3 19 3 3 | 35 73 | (-) 27283 | 0.005220 | | 6 1 1 1 | 5 19 3 3 | 37 73 | (+) 27285 | 0.005578 | | 6 1 1 1 | 1 20 1 3 | 1 74 | (-) 27363 | 0.004106 | | 6 1 1 1 | 11 21 1 3 | 11 75 | (-) 27487 | 0.004588 | | 6 1 1 1 | 15 25 1 3 | 15 79 | (-) 27947 | 0.004143 | | 6 1 1 1 | 2 25 2 3 | 18 79 | (-) 27950 | -0.004130 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.013761 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (+) 27085 | 0.004270 | | 5 1 2 1 | 17 17 1 3 | 65 71 | (-) 27085 | 0.003883 | | 5 1 2 1 | 18 17 1 3 | 66 71 | (+) 27086 | -0.004834 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.005537 | | 5 1 2 1 | 15 18 1 3 | 63 72 | (+) 27197 | 0.004823 | | 5 1 2 1 | 16 18 1 3 | 64 72 | (+) 27198 | -0.004238 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (+) 27201 | 0.004605 | | 5 1 2 1 | 19 18 1 3 | 67 72 | (-) 27201 | 0.003938 | | 5 1 2 1 | 9 19 1 3 | 57 73 | (-) 27305 | -0.006290 | | 5 1 2 1 | 11 19 1 3 | 59 73 | (-) 27307 | 0.003878 | | 5 1 2 1 | 24 19 1 3 | 72 73 | (-) 27320 | -0.008313 | | 5 1 2 1 | 26 19 1 3 | 74 73 | (-) 27322 | 0.004809 | | 5 1 2 1 | 6 21 1 3 | 54 75 | (-) 27530 | -0.007476 | | 8 1 3 1 | 8 20 1 3 | 84 74 | (-) 27446 | -0.005147 | | 2 1 5 1 | 11 17 1 3 | 95 71 | (+) 27115 | -0.008323 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (+) 27116 | -0.010712 | | 2 1 5 1 | 12 17 1 3 | 96 71 | (-) 27116 | -0.004220 | | 2 1 5 1 | 14 17 1 3 | 98 71 | (+) 27118 | -0.008762 | | 2 1 5 1 | 8 22 2 3 | 107 76 | (-) 27697 | 0.005482 | | 2 1 5 1 | 15 25 1 3 | 99 79 | (-) 28031 | 0.006204 | | 5 5 2 5 | 16 2 1 1 | 64 113 | (-) 31872 | 0.005482 | | 7 4 1 1 | 6 3 1 2 | 6 11 | (-) 39224 | 0.004611 | | 7 3 1 2 | 9 12 2 1 | 25 36 | (+) 42093 | -0.007208 | | 7 3 1 2 | 11 12 2 1 | 27 36 | (+) 42095 | 0.004179 | | 8 3 2 2 | 5 11 1 1 | 53 35 | (+) 42007 | -0.004834 | | 5 3 3 2 | 13 11 1 1 | 69 35 | (-) 42023 | -0.004771 | | 3 3 5 2 | 11 12 1 1 | 95 36 | (+) 42163 | 0.004049 | | 8 3 1 1 | 8 9 1 3 | 8 39 | (-) 48802 | 0.004077 | | 8 3 1 1 | 1 11 3 3 | 17 41 | (-) 48955 | 0.005857 | | 6 3 3 1 | 16 8 1 3 | 56 38 | (+) 48778 | -0.004922 | | 6 3 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.009270 | | 6 3 3 1 | 11 9 1 3 | 51 39 | (+) 48845 | 0.004434 | | 4 3 5 1 | 8 11 1 3 | 64 41 | (-) 49002 | -0.004342 | | 4 3 5 1 | 1 12 1 3 | 57 42 | (-) 49067 | 0.007436 | | 7 4 2 2 | 9 2 1 1 | 33 47 | (-) 49403 | 0.004541 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | 0.007307 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | 0.003870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.003789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5114 % Double Excitation Contribution (+/-): 0.8924 % / 3.5962 % ||T1||/||T2|| : 4.6129 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 | | 0.901185 | | 6 1 | 2 3 | 34 | | 0.212480 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.063886 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.110993 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.064333 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.062172 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.044106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042373 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2473797307 6.7315448990 2 0.4127486530 11.2314621803 3 0.6384835931 17.3740223640 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.122652250862956 @@ 7 2 -108.957283328554013 @@ 7 3 -108.731548388488250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2769 % Double Excitation Contribution : 6.7231 % ||T1||/||T2|| : 3.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.951619 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.085669 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.129250 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.107739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.193160 Printed all double excitations greater than 0.051858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8608 % Double Excitation Contribution : 3.1392 % ||T1||/||T2|| : 5.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.954437 | | 5 3 | 2 1 | 58 | | -0.207003 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.035615 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.039044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196836 Printed all double excitations greater than 0.035435 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.5332 % Double Excitation Contribution : 14.4668 % ||T1||/||T2|| : 2.4315 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 | 58 | | 0.668844 | | 7 1 | 1 2 | 17 | | 0.573421 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.077064 | | 5 1 1 3 | 6 14 2 1 | 34 67 | 11254 | -0.098860 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.205646 | | 7 1 3 3 | 12 3 1 1 | 112 56 | 9462 | -0.086901 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.146777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.184968 Printed all double excitations greater than 0.076070 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 58 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2137133397 5.8154357980 2 0.3707319972 10.0881308148 3 0.6308233600 17.1655768177 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.156318641881029 @@ 7 2 -108.999299984400167 @@ 7 3 -108.739208621598124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1326 % Double Excitation Contribution (+/-): 0.5799 % / 1.2876 % ||T1||/||T2|| : 7.2491 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.972845 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.032771 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.030415 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.041056 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.041166 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.052383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198124 Printed all double excitations greater than 0.027331 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1027 % Double Excitation Contribution (+/-): 0.2170 % / 0.6803 % ||T1||/||T2|| : 10.5094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.954110 | | 5 3 | 2 1 | 58 | | -0.234442 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (+) 3233 | 0.004787 | | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.016266 | | 5 3 1 1 | 4 5 1 2 | 4 20 | (-) 3234 | 0.004326 | | 5 3 1 1 | 9 8 2 3 | 37 38 | (-) 6327 | 0.005734 | | 5 3 1 1 | 12 8 2 3 | 40 38 | (-) 6330 | 0.007632 | | 5 3 1 1 | 13 8 2 3 | 41 38 | (-) 6331 | 0.013391 | | 5 3 1 1 | 15 8 2 3 | 43 38 | (-) 6333 | 0.008126 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | -0.007220 | | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | -0.012321 | | 5 3 1 1 | 21 9 1 3 | 21 39 | (-) 6481 | 0.005291 | | 7 3 3 1 | 8 4 1 2 | 108 19 | (-) 3168 | 0.007769 | | 7 3 3 1 | 15 5 1 2 | 115 20 | (-) 3345 | 0.004198 | | 1 3 5 1 | 6 4 1 2 | 122 19 | (-) 3182 | -0.007867 | | 1 3 5 1 | 8 4 1 2 | 124 19 | (-) 3184 | -0.004358 | | 1 3 5 1 | 16 4 1 2 | 132 19 | (-) 3192 | 0.007867 | | 1 3 5 1 | 19 4 1 2 | 135 19 | (-) 3195 | -0.005306 | | 1 3 5 1 | 21 4 1 2 | 137 19 | (-) 3197 | -0.005198 | | 1 3 5 1 | 22 4 1 2 | 138 19 | (-) 3198 | 0.004358 | | 1 3 5 1 | 6 8 2 3 | 149 38 | (-) 6439 | -0.005927 | | 1 3 5 1 | 10 8 2 3 | 153 38 | (-) 6443 | -0.009396 | | 1 3 5 1 | 12 8 2 3 | 155 38 | (-) 6445 | -0.006035 | | 1 3 5 1 | 6 10 2 3 | 149 40 | (-) 6779 | 0.004299 | | 5 1 1 3 | 27 4 2 1 | 55 57 | (-) 9575 | -0.004225 | | 5 1 1 3 | 3 4 3 1 | 59 57 | (-) 9579 | -0.005939 | | 5 1 1 3 | 5 4 3 1 | 61 57 | (-) 9581 | -0.004416 | | 5 1 1 3 | 12 14 1 1 | 12 67 | (+) 11232 | -0.006313 | | 5 1 1 3 | 7 14 2 1 | 35 67 | (-) 11255 | 0.006691 | | 5 1 1 3 | 10 14 2 1 | 38 67 | (-) 11258 | 0.009373 | | 5 1 1 3 | 11 14 2 1 | 39 67 | (-) 11259 | 0.015987 | | 5 1 1 3 | 13 14 2 1 | 41 67 | (-) 11261 | 0.010210 | | 5 1 1 3 | 16 14 2 1 | 44 67 | (-) 11264 | -0.003890 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.017108 | | 5 1 1 3 | 23 14 3 1 | 79 67 | (+) 11299 | 0.004257 | | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | 0.007851 | | 5 1 1 3 | 10 15 3 1 | 66 68 | (-) 11456 | -0.004314 | | 7 1 3 3 | 13 3 1 1 | 113 56 | (-) 9463 | 0.006936 | | 7 1 3 3 | 16 3 1 1 | 116 56 | (-) 9466 | 0.010498 | | 7 1 3 3 | 13 5 1 1 | 113 58 | (-) 9803 | -0.003895 | | 1 1 5 3 | 1 3 1 1 | 117 56 | (-) 9467 | 0.016364 | | 1 1 5 3 | 3 3 1 1 | 119 56 | (-) 9469 | 0.012096 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | -0.007307 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | -0.011707 | | 1 1 5 3 | 24 13 2 1 | 167 66 | (-) 11217 | -0.004785 | | 1 1 5 3 | 4 14 2 1 | 147 67 | (-) 11367 | -0.004254 | | 1 1 5 3 | 8 14 2 1 | 151 67 | (-) 11371 | -0.005376 | | 1 1 5 3 | 15 15 1 1 | 131 68 | (-) 11521 | 0.007374 | | 1 1 5 3 | 11 17 1 1 | 127 70 | (-) 11857 | 0.004300 | | 6 7 2 5 | 11 15 1 1 | 95 95 | (-) 16075 | -0.004045 | | 6 4 1 1 | 5 3 2 2 | 21 11 | (-) 20201 | 0.004611 | | 5 3 2 2 | 15 6 1 1 | 63 30 | (+) 22409 | -0.004834 | | 2 3 5 2 | 10 6 1 1 | 94 30 | (-) 22440 | -0.004771 | | 7 1 1 1 | 2 25 3 1 | 34 25 | (-) 29790 | 0.004461 | | 7 1 1 1 | 15 27 1 1 | 15 27 | (-) 29999 | -0.004285 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.010419 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.013761 | | 5 1 3 1 | 6 18 1 3 | 62 72 | (-) 35176 | 0.005482 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (+) 36401 | 0.004270 | | 7 2 1 2 | 1 2 3 1 | 33 83 | (-) 36401 | 0.003883 | | 7 2 1 2 | 2 2 3 1 | 34 83 | (+) 36402 | 0.004834 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.005537 | | 7 2 1 2 | 15 3 2 1 | 31 84 | (+) 36513 | 0.004823 | | 7 2 1 2 | 16 3 2 1 | 32 84 | (+) 36514 | -0.004238 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (+) 36517 | 0.004605 | | 7 2 1 2 | 3 3 3 1 | 35 84 | (-) 36517 | 0.003938 | | 7 2 1 2 | 2 4 1 1 | 2 85 | (+) 36598 | 0.006740 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (+) 36599 | 0.004532 | | 7 2 1 2 | 3 4 1 1 | 3 85 | (-) 36599 | 0.005220 | | 7 2 1 2 | 5 4 1 1 | 5 85 | (+) 36601 | 0.005578 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (+) 36621 | 0.007208 | | 7 2 1 2 | 9 4 2 1 | 25 85 | (-) 36621 | -0.008313 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (+) 36623 | -0.004179 | | 7 2 1 2 | 11 4 2 1 | 27 85 | (-) 36623 | 0.004809 | | 7 2 1 2 | 8 4 3 1 | 40 85 | (-) 36636 | -0.006290 | | 7 2 1 2 | 10 4 3 1 | 42 85 | (-) 36638 | 0.003878 | | 7 2 1 2 | 6 6 2 1 | 22 87 | (-) 36846 | -0.007476 | | 8 2 2 2 | 4 5 1 1 | 52 86 | (-) 36762 | -0.005147 | | 5 2 3 2 | 7 2 1 1 | 63 83 | (+) 36431 | -0.008323 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (+) 36432 | -0.010712 | | 5 2 3 2 | 8 2 1 1 | 64 83 | (-) 36432 | -0.004220 | | 5 2 3 2 | 10 2 1 1 | 66 83 | (+) 36434 | -0.008762 | | 5 2 3 2 | 27 4 1 1 | 83 85 | (-) 36679 | 0.004106 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (+) 36788 | -0.004049 | | 5 2 3 2 | 22 5 1 1 | 78 86 | (-) 36788 | 0.004588 | | 5 2 3 2 | 19 7 1 1 | 75 88 | (-) 37013 | -0.005482 | | 5 2 3 2 | 11 10 1 1 | 67 91 | (-) 37347 | 0.006204 | | 3 2 5 2 | 1 3 1 1 | 85 84 | (-) 36567 | 0.004440 | | 3 2 5 2 | 13 3 2 1 | 112 84 | (-) 36594 | 0.005059 | | 3 2 5 2 | 14 3 2 1 | 113 84 | (-) 36595 | 0.007858 | | 3 2 5 2 | 13 9 1 1 | 97 90 | (-) 37263 | 0.004143 | | 3 2 5 2 | 1 9 2 1 | 100 90 | (-) 37266 | -0.004130 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | 0.003870 | | 8 1 1 2 | 1 21 2 1 | 9 66 | (-) 50747 | 0.005857 | | 7 1 2 2 | 7 20 1 1 | 31 65 | (+) 50697 | 0.004336 | | 7 1 2 2 | 11 20 1 1 | 35 65 | (+) 50701 | 0.005368 | | 7 1 2 2 | 1 27 1 1 | 25 72 | (-) 51195 | 0.004541 | | 6 1 3 2 | 8 18 1 1 | 48 63 | (+) 50570 | -0.004922 | | 6 1 3 2 | 1 19 1 1 | 41 64 | (-) 50635 | -0.009270 | | 6 1 3 2 | 3 19 1 1 | 43 64 | (+) 50637 | 0.004434 | | 6 1 3 2 | 16 21 1 1 | 56 66 | (-) 50794 | -0.004342 | | 6 1 3 2 | 9 22 1 1 | 49 67 | (-) 50859 | 0.007436 | | 4 1 5 2 | 7 18 1 1 | 63 63 | (+) 50585 | -0.007157 | | 4 1 5 2 | 8 18 1 1 | 64 63 | (-) 50586 | -0.004077 | | 4 1 5 2 | 2 18 2 1 | 66 63 | (+) 50588 | -0.008782 | | 4 1 5 2 | 3 18 2 1 | 67 63 | (+) 50589 | -0.015909 | | 4 1 5 2 | 5 18 2 1 | 69 63 | (+) 50591 | -0.009904 | | 4 1 5 2 | 8 18 2 1 | 72 63 | (+) 50594 | 0.004034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.003789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5114 % Double Excitation Contribution (+/-): 0.8924 % / 3.5962 % ||T1||/||T2|| : 4.6129 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 | | 0.901185 | | 7 1 | 2 3 | 34 | | 0.212480 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (-) 6369 | 0.063886 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.064333 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.062172 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.110993 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.044106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9400 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042373 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2571120272 6.9963741577 2 0.2885292867 7.8512812763 3 0.7508670414 20.4321315532 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.112919954383926 @@ 8 2 -109.081502694900891 @@ 8 3 -108.619164940238363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0883 % Double Excitation Contribution : 2.9117 % ||T1||/||T2|| : 5.7745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.690954 | | 7 2 | 1 1 | 25 | | -0.690954 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.037809 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.037809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197067 Printed all double excitations greater than 0.034127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4999 % Double Excitation Contribution : 3.5001 % ||T1||/||T2|| : 5.2508 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.690139 | | 7 2 | 1 1 | 25 | | 0.690139 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.039446 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.039447 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.049029 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.049029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196469 Printed all double excitations greater than 0.037417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7264 % Double Excitation Contribution : 8.2736 % ||T1||/||T2|| : 3.3297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.669453 | | 7 2 | 2 1 | 26 | | 0.669347 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.087399 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.100611 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.100611 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.087404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.191548 Printed all double excitations greater than 0.057528 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2139561076 5.8220418478 2 0.2538889076 6.9086686124 3 0.7487693374 20.3750501245 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.156075874009986 @@ 8 2 -109.116143073964935 @@ 8 3 -108.621262644208770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1662 % Double Excitation Contribution (+/-): 0.2114 % / 0.6225 % ||T1||/||T2|| : 10.9055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.696039 | | 7 2 | 1 1 | 25 | | 0.696014 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.018872 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.018868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199164 Printed all double excitations greater than 0.018263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9140 % Double Excitation Contribution (+/-): 0.2515 % / 0.8345 % ||T1||/||T2|| : 9.5435 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.697253 | | 7 2 | 1 1 | 25 | | -0.697251 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.022082 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.022087 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.024292 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.024292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198911 Printed all double excitations greater than 0.020843 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6515 % Double Excitation Contribution (+/-): 0.5405 % / 1.8080 % ||T1||/||T2|| : 6.4484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.687664 | | 7 2 | 2 1 | 26 | | 0.687816 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.039208 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.045765 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.045792 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.039184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.197638 Printed all double excitations greater than 0.030649 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.3700319816039581 Iter. 1: Coupled cluster CCSD energy : -108.9470631682623463 Iter. 2: Coupled cluster CCSD energy : -109.1372693162441010 Iter. 3: Coupled cluster CCSD energy : -109.1427610876144882 Iter. 4: Coupled cluster CCSD energy : -109.1523764632895990 Iter. 5: Coupled cluster CCSD energy : -109.1571471349688807 Iter. 6: Coupled cluster CCSD energy : -109.1590417943619968 Iter. 7: Coupled cluster CCSD energy : -109.1595111914520544 Iter. 8: Coupled cluster CCSD energy : -109.1597383259425555 Iter. 9: Coupled cluster CCSD energy : -109.1597826168727039 Iter. 10: Coupled cluster CCSD energy : -109.1597497342698375 Iter. 11: Coupled cluster CCSD energy : -109.1597680250629878 Iter. 12: Coupled cluster CCSD energy : -109.1597655961874267 Iter. 13: Coupled cluster CCSD energy : -109.1597660391409335 Iter. 14: Coupled cluster CCSD energy : -109.1597661833590394 Iter. 15: Coupled cluster CCSD energy : -109.1597666331459351 Iter. 16: Coupled cluster CCSD energy : -109.1597668283845195 Iter. 17: Coupled cluster CCSD energy : -109.1597668755676267 Iter. 18: Coupled cluster CCSD energy : -109.1597668423961522 Iter. 19: Coupled cluster CCSD energy : -109.1597668601194755 Iter. 20: Coupled cluster CCSD energy : -109.1597668651179163 CCSD energy converged to within 0.10D-07 is -109.159766865118 Final 2-norm of the CC vector function: 2.05228073D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5591567226 Total RSTAR energy: -109.3700319816 Total CCSD energy: -109.1597668651 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2412229770 6.5640111081 2 0.3042167381 8.2781585424 3 0.3694380743 10.0529213810 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.918543888093623 @@ 1 2 -108.855550127058024 @@ 1 3 -108.790328790837307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1936 % Double Excitation Contribution : 98.8064 % ||T1||/||T2|| : 0.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.065478 | | 2 2 | 2 1 | 83 | | 0.026622 | | 3 3 | 1 1 | 97 | | -0.065477 | | 3 3 | 2 1 | 98 | | 0.026622 | | 5 5 | 1 2 | 140 | | -0.024589 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.396564 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.396564 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.731504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9275 Printed all single excitations greater than 0.021851 Printed all double excitations greater than 0.198803 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0388 % Double Excitation Contribution : 99.9612 % ||T1||/||T2|| : 0.0197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | 0.013318 | | 2 2 | 11 1 | 92 | | 0.004044 | | 3 3 | 5 1 | 101 | | 0.013318 | | 3 3 | 11 1 | 107 | | 0.004044 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.282290 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.564580 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.282291 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.282291 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.564580 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.282290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.003942 Printed all double excitations greater than 0.199961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1300 % Double Excitation Contribution : 91.8700 % ||T1||/||T2|| : 0.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.183488 | | 2 2 | 2 1 | 83 | | 0.064249 | | 3 3 | 1 1 | 97 | | 0.183488 | | 3 3 | 2 1 | 98 | | -0.064248 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | -0.200284 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.200285 | | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.599337 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.599339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9350 Printed all single excitations greater than 0.057026 Printed all double excitations greater than 0.191698 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4254098789 11.5759916610 2 0.4316245283 11.7451008734 3 0.5176842200 14.0869042096 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.734356986234246 @@ 1 2 -108.728142336840250 @@ 1 3 -108.642082645127189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.3460 % Double Excitation Contribution (+/-): 10.9171 % / 75.7370 % ||T1||/||T2|| : 0.3924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.337600 | | 5 5 | 2 2 | 141 | | 0.086164 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.296016 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.561035 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.561035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9157 Printed all single excitations greater than 0.073064 Printed all double excitations greater than 0.186176 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6721 % Double Excitation Contribution (+/-): 51.1878 % / 47.1401 % ||T1||/||T2|| : 0.1304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.079630 | | 1 1 | 2 3 | 56 | | 0.037343 | | 1 1 | 6 3 | 60 | | 0.026258 | | 2 2 | 1 1 | 82 | | -0.053436 | | 3 3 | 1 1 | 97 | | -0.053436 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.217144 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.261585 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.217144 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.261585 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.632181 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.373388 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.373388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.025862 Printed all double excitations greater than 0.198321 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4746 % Double Excitation Contribution (+/-): 0.5607 % / 1.9647 % ||T1||/||T2|| : 6.2128 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.848751 | | 5 5 | 1 2 | 140 | | -0.421814 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.043625 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.043625 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.053627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.031783 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3449348789 9.3861555185 2 0.4378496497 11.9144950447 3 0.4647005077 12.6451440573 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.814831986169295 @@ 2 2 -108.721917215397809 @@ 2 3 -108.695066357427848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9605 % Double Excitation Contribution : 82.0395 % ||T1||/||T2|| : 0.4679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.104066 | | 6 5 | 1 2 | 97 | | 0.400129 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.677176 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.188404 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.515175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.084760 Printed all double excitations greater than 0.181151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7804 % Double Excitation Contribution : 90.2196 % ||T1||/||T2|| : 0.3293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.080693 | | 6 5 | 1 2 | 97 | | -0.290097 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.300644 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.781425 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.326034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.062547 Printed all double excitations greater than 0.189968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4733 % Double Excitation Contribution : 62.5267 % ||T1||/||T2|| : 0.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.594052 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.165824 | | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.515791 | | 5 5 2 1 | 21 25 1 1 | 69 25 | 29349 | 0.202954 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.166394 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.160686 | | 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.363273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.122431 Printed all double excitations greater than 0.158148 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3106646319 8.4536146585 2 0.3553930203 9.6707360217 3 0.3985089853 10.8439811115 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.849102233240515 @@ 2 2 -108.804373844790277 @@ 2 3 -108.761257879768579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5233 % Double Excitation Contribution (+/-): 5.2181 % / 92.2585 % ||T1||/||T2|| : 0.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.135471 | | 2 1 | 2 3 | 32 | | 0.049025 | | 2 1 | 3 3 | 33 | | 0.042693 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.619726 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.217006 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.660406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.031770 Printed all double excitations greater than 0.197461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9773 % Double Excitation Contribution (+/-): 10.3873 % / 23.6354 % ||T1||/||T2|| : 1.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.797330 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.185177 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.313575 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.360438 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.212298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.162453 Printed all double excitations greater than 0.116658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7061 % Double Excitation Contribution (+/-): 10.4108 % / 11.8831 % ||T1||/||T2|| : 1.8670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.863561 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | 0.310945 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | 0.217094 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.150933 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.119237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.176302 Printed all double excitations greater than 0.094433 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3449348789 9.3861555185 2 0.4378496497 11.9144950447 3 0.4647005077 12.6451440573 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.814831986169310 @@ 3 2 -108.721917215397809 @@ 3 3 -108.695066357427862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9605 % Double Excitation Contribution : 82.0395 % ||T1||/||T2|| : 0.4679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.104066 | | 7 5 | 1 2 | 97 | | 0.400129 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.188404 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.677176 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.515175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.084760 Printed all double excitations greater than 0.181151 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.7804 % Double Excitation Contribution : 90.2196 % ||T1||/||T2|| : 0.3293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.080693 | | 7 5 | 1 2 | 97 | | -0.290097 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.300644 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.326034 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.781425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.062547 Printed all double excitations greater than 0.189968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.4733 % Double Excitation Contribution : 62.5267 % ||T1||/||T2|| : 0.7742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.594052 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 21 2 2 | 25 49 | 32041 | 0.165824 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.166394 | | 3 5 5 1 | 1 25 1 1 | 85 25 | 29365 | 0.202954 | | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.515791 | | 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.363273 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.160686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9344 Printed all single excitations greater than 0.122431 Printed all double excitations greater than 0.158148 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3106646319 8.4536146585 2 0.3553930203 9.6707360217 3 0.3985089853 10.8439811115 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.849102233240515 @@ 3 2 -108.804373844790277 @@ 3 3 -108.761257879768579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5233 % Double Excitation Contribution (+/-): 5.2181 % / 92.2585 % ||T1||/||T2|| : 0.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.135471 | | 3 1 | 2 3 | 32 | | 0.049025 | | 3 1 | 3 3 | 33 | | 0.042693 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.619726 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.217006 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.660406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9433 Printed all single excitations greater than 0.031770 Printed all double excitations greater than 0.197461 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.9773 % Double Excitation Contribution (+/-): 10.3873 % / 23.6354 % ||T1||/||T2|| : 1.3926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.797330 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.360438 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.185177 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.313575 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.212298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.162453 Printed all double excitations greater than 0.116658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7061 % Double Excitation Contribution (+/-): 10.4108 % / 11.8831 % ||T1||/||T2|| : 1.8670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.863561 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.217094 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | -0.310945 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.119237 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | 0.150933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.176302 Printed all double excitations greater than 0.094433 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3042166902 8.2781572397 2 0.3694394938 10.0529600071 3 0.3818060835 10.3894720328 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.855550174932418 @@ 4 2 -108.790327371355943 @@ 4 3 -108.777960781582152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0294 % Double Excitation Contribution : 99.9706 % ||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 | 5 1 | 44 | | 0.011595 | | 2 3 | 11 1 | 50 | | 0.003520 | | 3 2 | 5 1 | 29 | | -0.011595 | | 3 2 | 11 1 | 35 | | -0.003520 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.491580 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.491580 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.491580 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.491580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.003432 Printed all double excitations greater than 0.199971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6119 % Double Excitation Contribution : 95.3881 % ||T1||/||T2|| : 0.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.138200 | | 2 3 | 2 1 | 41 | | -0.048387 | | 3 2 | 1 1 | 25 | | 0.138200 | | 3 2 | 2 1 | 26 | | -0.048387 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.480081 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.422632 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.480081 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.422632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9279 Printed all single excitations greater than 0.042951 Printed all double excitations greater than 0.195334 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0233 % Double Excitation Contribution : 99.9767 % ||T1||/||T2|| : 0.0153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.008031 | | 2 3 | 5 1 | 44 | | -0.006212 | | 3 2 | 1 1 | 25 | | 0.008031 | | 3 2 | 5 1 | 29 | | -0.006212 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.460448 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.521903 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.460448 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | 0.521903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.003056 Printed all double excitations greater than 0.199977 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2411159586 6.5610989875 2 0.3016368939 8.2079574118 3 0.3950315849 10.7493562310 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.918650906557389 @@ 4 2 -108.858129971218943 @@ 4 3 -108.764735280248416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2495 % Double Excitation Contribution (+/-): 0.0717 % / 99.6788 % ||T1||/||T2|| : 0.0500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.030136 | | 2 3 | 5 1 | 44 | | 0.011249 | | 3 2 | 1 1 | 25 | | -0.030136 | | 3 2 | 5 1 | 29 | | 0.011249 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.487621 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.484269 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.487621 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.484269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.009991 Printed all double excitations greater than 0.199750 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9330 % Double Excitation Contribution (+/-): 0.1622 % / 98.9048 % ||T1||/||T2|| : 0.0970 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.063323 | | 3 2 | 1 1 | 25 | | -0.063323 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.492750 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.478013 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.492750 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.478013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.019318 Printed all double excitations greater than 0.199065 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.4359 % Double Excitation Contribution (+/-): 9.4651 % / 80.0989 % ||T1||/||T2|| : 0.3413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.208306 | | 2 3 | 2 1 | 41 | | 0.074188 | | 3 2 | 1 1 | 25 | | 0.208306 | | 3 2 | 2 1 | 26 | | -0.074187 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.256303 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.392370 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.189679 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.406472 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.189683 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.392369 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.406471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.064609 Printed all double excitations greater than 0.189277 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1756093397 4.7785732144 2 0.2663418085 7.2475292833 3 0.5307280394 14.4418445917 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.984157525381448 @@ 5 2 -108.893425056579360 @@ 5 3 -108.629038825696099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5898 % Double Excitation Contribution : 5.4102 % ||T1||/||T2|| : 4.1813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.681555 | | 7 3 | 1 1 | 101 | | -0.681555 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 1 3 1 1 | 1 84 | 14111 | 0.051593 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | -0.083347 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.083347 | | 1 3 5 3 | 22 3 1 1 | 138 99 | 16798 | -0.051593 | | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.060999 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9622 % Double Excitation Contribution : 5.0378 % ||T1||/||T2|| : 4.3416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.685725 | | 5 1 | 2 3 | 58 | | -0.214560 | | 6 2 | 1 1 | 85 | | -0.459180 | | 7 3 | 1 1 | 101 | | -0.459180 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.061161 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.051262 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.051262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194897 Printed all double excitations greater than 0.044890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.4418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2996 % Double Excitation Contribution : 6.7004 % ||T1||/||T2|| : 3.7316 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 | | 0.229038 | | 5 1 | 1 3 | 57 | | 0.641390 | | 5 1 | 2 3 | 58 | | 0.423726 | | 6 2 | 1 1 | 85 | | 0.332911 | | 7 3 | 1 1 | 101 | | 0.332911 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.053196 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.078679 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.070555 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.070555 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.070353 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.070353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9455 Printed all single excitations greater than 0.193183 Printed all double excitations greater than 0.051770 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0161450485 0.4393291190 2 0.0930801895 2.5328407997 3 0.2541069647 6.9146022457 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.143621816572860 @@ 5 2 -109.066686675584847 @@ 5 3 -108.905659900460691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4259 % Double Excitation Contribution (+/-): 0.1656 % / 0.4085 % ||T1||/||T2|| : 13.1603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.689138 | | 7 3 | 1 1 | 101 | | 0.689138 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004245 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003459 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006991 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005203 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003812 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003904 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006456 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004302 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006991 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006456 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005203 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003812 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003904 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004302 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004245 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003459 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.004495 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003256 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005074 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003415 | | 1 2 5 2 | 5 2 2 1 | 148 83 | (+) 14088 | 0.003344 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.006308 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003291 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003256 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005074 | | 6 3 2 3 | 16 3 1 1 | 100 99 | (+) 16760 | 0.003344 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003291 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.003842 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.003617 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | -0.007772 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.004495 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.007189 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | 0.005137 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.006308 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006533 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004574 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003415 | | 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.003198 | | 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.003198 | | 6 2 1 1 | 2 2 1 2 | 2 17 | (-) 30216 | -0.003102 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.010390 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.005767 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003639 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006611 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.010390 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006611 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003494 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004380 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003433 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003350 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003391 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007398 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003491 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003494 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003328 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.011625 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004367 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003596 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.005422 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006429 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004118 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003588 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.010573 | | 2 1 5 2 | 8 7 2 1 | 107 52 | (-) 34311 | 0.003150 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005603 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004361 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006623 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003394 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003217 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003135 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.010573 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005603 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004361 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.003817 | | 7 3 1 1 | 2 2 1 2 | 2 17 | (-) 42984 | -0.003102 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.010390 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006611 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.010390 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.005767 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003639 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006611 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004380 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003433 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003350 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003391 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007398 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003494 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003491 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003494 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003328 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.010573 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005603 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004361 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.005422 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006429 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004118 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004367 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003596 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003588 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006623 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003394 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003217 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003135 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004361 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.011625 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.010573 | | 3 1 5 3 | 7 7 1 1 | 91 60 | (-) 47975 | 0.003150 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005603 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003817 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.007772 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.007189 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.005137 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006533 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004574 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.003842 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.003617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.003031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2812 % Double Excitation Contribution (+/-): 0.0889 % / 0.6299 % ||T1||/||T2|| : 11.7524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.696101 | | 7 3 | 1 1 | 101 | | 0.696101 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.020354 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.020354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.016957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0062 % Double Excitation Contribution (+/-): 0.1615 % / 0.8323 % ||T1||/||T2|| : 9.9813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.932909 | | 5 1 | 2 3 | 58 | | -0.292361 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028359 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019938 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1756041981 4.7784333027 2 0.3052850140 8.3072278094 3 0.5553796318 15.1126485430 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.984162667042128 @@ 6 2 -108.854481851121960 @@ 6 3 -108.604387233330542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6407 % Double Excitation Contribution : 5.3593 % ||T1||/||T2|| : 4.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.962292 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062097 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.060556 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.107091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8566 % Double Excitation Contribution : 4.1434 % ||T1||/||T2|| : 4.8099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.939923 | | 5 2 | 2 1 | 50 | | -0.245078 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.042573 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.047094 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.044581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.3028 % Double Excitation Contribution : 42.6972 % ||T1||/||T2|| : 1.1585 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 | 50 | | 0.232164 | | 6 1 | 1 2 | 17 | | 0.697978 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.172304 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.464528 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.296537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.151397 Printed all double excitations greater than 0.130686 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308548343 3.5607411717 2 0.2585206670 7.0347051955 3 0.5670820638 15.4310879165 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.028912030823349 @@ 6 2 -108.901246198135183 @@ 6 3 -108.592684801323657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8448 % Double Excitation Contribution (+/-): 0.1462 % / 1.0090 % ||T1||/||T2|| : 9.2500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.976735 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.035793 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.027363 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | 0.025504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0494 % Double Excitation Contribution (+/-): 0.1172 % / 0.8333 % ||T1||/||T2|| : 10.2079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.944017 | | 5 2 | 2 1 | 50 | | -0.265978 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.020749 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.019547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7658 % Double Excitation Contribution (+/-): 0.1783 % / 10.0558 % ||T1||/||T2|| : 2.9616 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 | | 0.922626 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.129860 | | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.065287 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.213989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.189490 Printed all double excitations greater than 0.063982 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1756041981 4.7784333027 2 0.3052850140 8.3072278094 3 0.5553796318 15.1126485430 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.984162667042142 @@ 7 2 -108.854481851121975 @@ 7 3 -108.604387233330542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6407 % Double Excitation Contribution : 5.3593 % ||T1||/||T2|| : 4.2023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.962292 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.062097 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.107091 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.060556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.194567 Printed all double excitations greater than 0.046300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8566 % Double Excitation Contribution : 4.1434 % ||T1||/||T2|| : 4.8099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.939923 | | 5 3 | 2 1 | 58 | | -0.245078 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.042573 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.047094 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.044581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.195813 Printed all double excitations greater than 0.040711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.3028 % Double Excitation Contribution : 42.6972 % ||T1||/||T2|| : 1.1585 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 | 58 | | 0.232164 | | 7 1 | 1 2 | 17 | | 0.697978 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.464528 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.172304 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.296537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.151397 Printed all double excitations greater than 0.130686 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1308548343 3.5607411717 2 0.2585206670 7.0347051955 3 0.5670820638 15.4310879165 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.028912030823363 @@ 7 2 -108.901246198135198 @@ 7 3 -108.592684801323657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8448 % Double Excitation Contribution (+/-): 0.1462 % / 1.0090 % ||T1||/||T2|| : 9.2500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.976735 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.027363 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | 0.025504 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.035793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021496 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0494 % Double Excitation Contribution (+/-): 0.1172 % / 0.8333 % ||T1||/||T2|| : 10.2079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.944017 | | 5 3 | 2 1 | 58 | | -0.265978 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.020749 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.019547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199047 Printed all double excitations greater than 0.019499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7658 % Double Excitation Contribution (+/-): 0.1783 % / 10.0558 % ||T1||/||T2|| : 2.9616 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 | | 0.922626 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.129860 | | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.065287 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.213989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.189490 Printed all double excitations greater than 0.063982 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1518334957 4.1315995866 2 0.1756096530 4.7785817396 3 0.6828392079 18.5810000406 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.007933369447116 @@ 8 2 -108.984157212088235 @@ 8 3 -108.476927657187048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2819 % Double Excitation Contribution : 3.7181 % ||T1||/||T2|| : 5.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.687070 | | 7 2 | 1 1 | 25 | | -0.687070 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.041816 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.041816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.196247 Printed all double excitations greater than 0.038565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5897 % Double Excitation Contribution : 5.4103 % ||T1||/||T2|| : 4.1813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.681555 | | 7 2 | 1 1 | 25 | | 0.681555 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.046803 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | -0.046803 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.061000 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.061000 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.046620 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.046620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.194515 Printed all double excitations greater than 0.046520 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6421 % Double Excitation Contribution : 17.3579 % ||T1||/||T2|| : 2.1820 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.633025 | | 7 2 | 2 1 | 26 | | 0.632987 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.147212 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.111152 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.111148 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.147218 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.158017 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | 0.084374 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.084378 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.158023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.181815 Printed all double excitations greater than 0.083326 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0930801629 2.5328400749 2 0.1338786833 3.6430242884 3 0.6859020235 18.6643434922 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.066686702222526 @@ 8 2 -109.025888181834148 @@ 8 3 -108.473864841605106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2812 % Double Excitation Contribution (+/-): 0.0889 % / 0.6299 % ||T1||/||T2|| : 11.7524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.696100 | | 7 2 | 1 1 | 25 | | 0.696100 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.007979 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.006553 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.004830 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.007979 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.006553 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.004830 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.004414 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.006095 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003808 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004405 | | 1 4 5 1 | 1 4 1 2 | 117 12 | (-) 1987 | -0.003651 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.004414 | | 1 4 5 1 | 16 4 1 2 | 132 12 | (-) 2002 | -0.003651 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.006095 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003808 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004405 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005524 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003665 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.009337 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.006736 | | 1 3 5 2 | 11 11 1 1 | 127 35 | (-) 5907 | 0.005373 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.015898 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.008495 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.008090 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.015898 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.008495 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.008090 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.009337 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.006736 | | 5 2 1 3 | 16 3 3 1 | 72 42 | (-) 7042 | 0.005373 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005524 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003665 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.010685 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006679 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.005881 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003732 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003440 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003710 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006906 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003748 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.011944 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003445 | | 5 4 2 2 | 1 3 1 1 | 49 48 | (+) 17307 | 0.003921 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.006251 | | 5 4 2 2 | 3 3 1 1 | 51 48 | (+) 17309 | -0.003424 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.004007 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003561 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.004978 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003465 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.010624 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005595 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004411 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003753 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.005881 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003732 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.010685 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006679 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003440 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003710 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006906 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003748 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.010624 | | 7 1 1 2 | 1 11 3 1 | 33 56 | (+) 30971 | 0.003921 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.006251 | | 7 1 1 2 | 3 11 3 1 | 35 56 | (+) 30973 | -0.003424 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003445 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.004007 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003465 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003561 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005595 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004411 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.011944 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.004978 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003753 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005225 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005225 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003638 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012148 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006511 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005704 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005644 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.004200 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.006968 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004567 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.003732 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.003860 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.005701 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003502 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.006321 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003478 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005225 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005225 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003638 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.006321 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | -0.003732 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.005701 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012148 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006511 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.005704 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005644 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003502 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.006968 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.003860 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.004200 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004567 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199280 Printed all double excitations greater than 0.003391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8435 % Double Excitation Contribution (+/-): 0.1034 % / 1.0531 % ||T1||/||T2|| : 9.2447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.696100 | | 7 2 | 1 1 | 25 | | -0.696100 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.022007 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.022007 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.030072 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.030072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.198840 Printed all double excitations greater than 0.021509 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9449 % Double Excitation Contribution (+/-): 0.9099 % / 4.1452 % ||T1||/||T2|| : 4.3338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.676167 | | 7 2 | 2 1 | 26 | | 0.676190 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | 0.058068 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | 0.084632 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.058417 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | 0.084635 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | 0.058067 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.058415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.194879 Printed all double excitations greater than 0.044967 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -109.1597668651179163 Iter. 1: Coupled cluster CC3 energy : -109.2533662005906478 Iter. 2: Coupled cluster CC3 energy : -109.2204496831308376 Iter. 3: Coupled cluster CC3 energy : -109.2234296710527843 Iter. 4: Coupled cluster CC3 energy : -109.2257022775134772 Iter. 5: Coupled cluster CC3 energy : -109.2270979802572128 Iter. 6: Coupled cluster CC3 energy : -109.2280353704466336 Iter. 7: Coupled cluster CC3 energy : -109.2285156125524850 Iter. 8: Coupled cluster CC3 energy : -109.2285752395869451 Iter. 9: Coupled cluster CC3 energy : -109.2285898476740869 Iter. 10: Coupled cluster CC3 energy : -109.2285824442147089 Iter. 11: Coupled cluster CC3 energy : -109.2285880819528785 Iter. 12: Coupled cluster CC3 energy : -109.2285902923655101 Iter. 13: Coupled cluster CC3 energy : -109.2285930157433711 Iter. 14: Coupled cluster CC3 energy : -109.2285941249698453 Iter. 15: Coupled cluster CC3 energy : -109.2285943864895188 Iter. 16: Coupled cluster CC3 energy : -109.2285944613106210 Iter. 17: Coupled cluster CC3 energy : -109.2285944572141574 CC3 energy converged to within 0.10D-07 is -109.228594457214 Final 2-norm of the CC vector function: 5.75717631D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.5591567226 Total RSTAR energy: -109.1597668651 Total CC3 energy: -109.2285944572 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.369438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1682434166 4.5781362491 2 0.2421841618 6.5901662756 3 0.2948093812 8.0221713405 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -109.060351040644463 @@ 1 2 -108.986410295439271 @@ 1 3 -108.933785076016250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8382 % Double Excitation Contribution : 99.1618 % ||T1||/||T2|| : 0.0919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.018640 | | 2 2 | 1 1 | 82 | | -0.054662 | | 2 2 | 2 1 | 83 | | 0.022689 | | 3 3 | 1 1 | 97 | | -0.054662 | | 3 3 | 2 1 | 98 | | 0.022689 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.397807 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220640 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.397807 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.018310 Printed all double excitations greater than 0.199160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0354 % Double Excitation Contribution : 99.9646 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | 0.012657 | | 2 2 | 11 1 | 92 | | 0.004047 | | 3 3 | 5 1 | 101 | | 0.012657 | | 3 3 | 11 1 | 107 | | 0.004047 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.281829 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.563662 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.281829 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.281831 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.563664 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.281831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.003763 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.9182 % Double Excitation Contribution : 98.0818 % ||T1||/||T2|| : 0.1398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.085401 | | 2 2 | 2 1 | 83 | | 0.034863 | | 2 2 | 3 1 | 84 | | 0.027831 | | 3 3 | 1 1 | 97 | | 0.085401 | | 3 3 | 2 1 | 98 | | -0.034863 | | 3 3 | 3 1 | 99 | | -0.027831 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.507715 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.507714 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.346060 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.346060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8796 Printed all single excitations greater than 0.027700 Printed all double excitations greater than 0.198072 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= 0.294809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171022 4.653735 2 0.244741 6.659734 3 0.298068 8.110855 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= 0.298068 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170913 4.650776 2 0.244632 6.656780 3 0.297936 8.107244 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= 0.297936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170918 4.650907 2 0.244637 6.656900 3 0.297941 8.107389 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.930653377739077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8586 % Double Excitation Contribution : 99.1414 % ||T1||/||T2|| : 0.0931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.055449 | | 2 2 | 2 1 | 83 | | 0.022946 | | 3 3 | 1 1 | 97 | | -0.055449 | | 3 3 | 2 1 | 98 | | 0.022946 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.397996 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220434 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.397996 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9383 Printed all single excitations greater than 0.018533 Printed all double excitations greater than 0.199140 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | 0.012673 | | 2 2 | 11 1 | 92 | | 0.004048 | | 3 3 | 5 1 | 101 | | 0.012673 | | 3 3 | 11 1 | 107 | | 0.004048 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.281819 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.563639 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.281819 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.281820 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.563640 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.281820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.003768 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1110 % Double Excitation Contribution : 97.8890 % ||T1||/||T2|| : 0.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.090043 | | 2 2 | 2 1 | 83 | | 0.036156 | | 3 3 | 1 1 | 97 | | 0.090043 | | 3 3 | 2 1 | 98 | | -0.036156 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.514882 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | -0.514882 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.333983 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | 0.333983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8787 Printed all single excitations greater than 0.029059 Printed all double excitations greater than 0.197878 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= 0.244637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172815 4.702531 2 0.246379 6.704323 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= 0.246379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.172741 4.700521 2 0.246323 6.702802 Converged root to diff. 0.000056 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.982271006881987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8728 % Double Excitation Contribution : 99.1272 % ||T1||/||T2|| : 0.0938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.055979 | | 2 2 | 2 1 | 83 | | 0.023130 | | 3 3 | 1 1 | 97 | | -0.055979 | | 3 3 | 2 1 | 98 | | 0.023130 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.398119 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220294 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.398119 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.018685 Printed all double excitations greater than 0.199125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 5 1 | 86 | | 0.012682 | | 2 2 | 11 1 | 92 | | 0.004049 | | 3 3 | 5 1 | 101 | | 0.012682 | | 3 3 | 11 1 | 107 | | 0.004049 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.281812 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | -0.563624 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.281812 | | 7 7 2 2 | 1 1 1 1 | 25 25 | 57139 | -0.281812 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | -0.563624 | | 6 6 3 3 | 1 1 1 1 | 41 41 | 57675 | -0.281812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.003770 Printed all double excitations greater than 0.199964 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.172741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175242 4.768568 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.175242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175159 4.766316 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -109.053435572028405 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7663 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8920 % Double Excitation Contribution : 99.1080 % ||T1||/||T2|| : 0.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.056680 | | 2 2 | 2 1 | 83 | | 0.023368 | | 3 3 | 1 1 | 97 | | -0.056680 | | 3 3 | 2 1 | 98 | | 0.023368 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 85 85 | 32824 | 0.398317 | | 7 6 3 2 | 1 1 1 1 | 101 85 | 34304 | 0.220105 | | 7 7 3 3 | 1 1 1 1 | 101 101 | 34320 | 0.398317 | | 6 7 3 2 | 1 1 1 1 | 41 25 | 57659 | 0.712349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.018889 Printed all double excitations greater than 0.199106 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.517684 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3224715649 8.7748976500 2 0.3380297344 9.1982569781 3 0.4856182103 13.2143437005 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.906122892286362 @@ 1 2 -108.890564722780667 @@ 1 3 -108.742976246888759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5343 % Double Excitation Contribution (+/-): 5.2257 % / 89.2400 % ||T1||/||T2|| : 0.2420 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.221266 | | 5 5 | 2 2 | 141 | | 0.055343 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | -0.198289 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.619632 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.619632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9269 Printed all single excitations greater than 0.047050 Printed all double excitations greater than 0.194387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2582 % Double Excitation Contribution (+/-): 62.4578 % / 36.2840 % ||T1||/||T2|| : 0.1129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.042364 | | 1 1 | 2 3 | 56 | | 0.027074 | | 2 2 | 1 1 | 82 | | 0.034887 | | 3 3 | 1 1 | 97 | | 0.034887 | | 5 5 | 1 2 | 140 | | 0.072317 | | 5 5 | 2 2 | 141 | | -0.025520 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.269017 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.336347 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.269017 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.336347 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.672300 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.219956 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.219956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.022434 Printed all double excitations greater than 0.198738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9978 % Double Excitation Contribution (+/-): 1.1108 % / 2.8914 % ||T1||/||T2|| : 4.8976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.925303 | | 5 5 | 1 2 | 140 | | -0.210157 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.072859 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.072859 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.070149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040011 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= 0.485618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324064 8.818224 2 0.339840 9.247525 3 0.486717 13.244237 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= 0.486717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.324012 8.816822 2 0.339780 9.245875 3 0.486687 13.243434 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.741907184106253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5367 % Double Excitation Contribution (+/-): 4.9101 % / 89.5532 % ||T1||/||T2|| : 0.2421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.221086 | | 5 5 | 2 2 | 141 | | 0.055267 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.621166 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.621166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9075 Printed all single excitations greater than 0.047060 Printed all double excitations greater than 0.194384 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2769 % Double Excitation Contribution (+/-): 62.7997 % / 35.9235 % ||T1||/||T2|| : 0.1137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.042660 | | 1 1 | 2 3 | 56 | | 0.027417 | | 2 2 | 1 1 | 82 | | 0.032721 | | 3 3 | 1 1 | 97 | | 0.032721 | | 5 5 | 1 2 | 140 | | 0.075139 | | 5 5 | 2 2 | 141 | | -0.026210 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.269594 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.337238 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.269594 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.337238 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.674301 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.214781 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.214781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.022600 Printed all double excitations greater than 0.198719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0439 % Double Excitation Contribution (+/-): 1.0900 % / 2.8662 % ||T1||/||T2|| : 4.9272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.924211 | | 5 5 | 1 2 | 140 | | -0.213656 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | -0.072323 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | -0.072323 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.069740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.196004 Printed all double excitations greater than 0.039780 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= 0.339780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330709 8.999052 2 0.347406 9.453390 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= 0.347406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330385 8.990233 2 0.347034 9.443280 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= 0.347034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330400 8.990649 2 0.347052 9.443767 Converged root to diff. -0.000018 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.881542408320811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5489 % Double Excitation Contribution (+/-): 3.8274 % / 90.6237 % ||T1||/||T2|| : 0.2424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.220494 | | 5 5 | 2 2 | 141 | | 0.055095 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.626321 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.626321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9144 Printed all single excitations greater than 0.047112 Printed all double excitations greater than 0.194372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3828 % Double Excitation Contribution (+/-): 63.9630 % / 34.6541 % ||T1||/||T2|| : 0.1184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.043944 | | 1 1 | 2 3 | 56 | | 0.028754 | | 2 2 | 1 1 | 82 | | 0.024578 | | 3 3 | 1 1 | 97 | | 0.024578 | | 5 5 | 1 2 | 140 | | 0.085784 | | 5 5 | 2 2 | 141 | | -0.028865 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | -0.271412 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.340180 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | -0.271412 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.340180 | | 7 6 3 2 | 1 1 1 1 | 101 85 | (+) 34304 | 0.681180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9246 Printed all single excitations greater than 0.023519 Printed all double excitations greater than 0.198612 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331110 9.009961 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.331110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.331081 9.009180 Converged root to diff. 0.000029 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.897513182846211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.5532 % Double Excitation Contribution (+/-): 3.7209 % / 90.7259 % ||T1||/||T2|| : 0.2425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.220510 | | 5 5 | 2 2 | 141 | | 0.055094 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | 0.626807 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | 0.626807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9151 Printed all single excitations greater than 0.047130 Printed all double excitations greater than 0.194367 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.464701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2519159520 6.8549817577 2 0.3459292602 9.4132140088 3 0.3959602116 10.7746254503 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.976678505243100 @@ 2 2 -108.882665197013097 @@ 2 3 -108.832634245593141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4913 % Double Excitation Contribution : 93.5087 % ||T1||/||T2|| : 0.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.074099 | | 6 5 | 1 2 | 97 | | 0.234807 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.709533 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.226549 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.566729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.050956 Printed all double excitations greater than 0.193400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0414 % Double Excitation Contribution : 98.9586 % ||T1||/||T2|| : 0.1026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.026634 | | 2 1 | 1 3 | 31 | | 0.041600 | | 2 1 | 2 3 | 32 | | -0.020808 | | 6 5 | 1 2 | 97 | | -0.082997 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.430662 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822373 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.224007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.020410 Printed all double excitations greater than 0.198956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1104 % Double Excitation Contribution : 92.8896 % ||T1||/||T2|| : 0.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.067621 | | 6 5 | 1 2 | 97 | | 0.247030 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.704053 | | 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.529793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.053331 Printed all double excitations greater than 0.192759 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= 0.395960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255623 6.955862 2 0.349541 9.511492 3 0.398551 10.845117 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= 0.398551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255488 6.952172 2 0.349410 9.507919 3 0.398457 10.842571 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.830137299802672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7274 % Double Excitation Contribution : 93.2726 % ||T1||/||T2|| : 0.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.075826 | | 6 5 | 1 2 | 97 | | 0.239068 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.709123 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.225482 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.051875 Printed all double excitations greater than 0.193155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1062 % Double Excitation Contribution : 98.8938 % ||T1||/||T2|| : 0.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.027800 | | 2 1 | 1 3 | 31 | | 0.042430 | | 6 5 | 1 2 | 97 | | -0.085931 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.427908 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822575 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.226026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.021035 Printed all double excitations greater than 0.198891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4636 % Double Excitation Contribution : 92.5364 % ||T1||/||T2|| : 0.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.068549 | | 6 5 | 1 2 | 97 | | 0.253561 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 5 17 3 3 | 37 73 | 34789 | -0.702357 | | 4 7 5 1 | 1 7 1 3 | 57 39 | 48717 | -0.528292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9173 Printed all single excitations greater than 0.054639 Printed all double excitations greater than 0.192392 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= 0.349410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257984 7.020111 2 0.351854 9.574423 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= 0.351854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257863 7.016806 2 0.351735 9.571196 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= 0.351735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257869 7.016976 2 0.351741 9.571352 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.876853739323010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8832 % Double Excitation Contribution : 93.1168 % ||T1||/||T2|| : 0.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.076937 | | 6 5 | 1 2 | 97 | | 0.241838 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.708873 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.224795 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.565021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.052472 Printed all double excitations greater than 0.192994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1497 % Double Excitation Contribution : 98.8503 % ||T1||/||T2|| : 0.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.028620 | | 2 1 | 1 3 | 31 | | 0.042935 | | 6 5 | 1 2 | 97 | | -0.087844 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | -0.426136 | | 7 7 2 1 | 9 7 1 3 | 33 39 | 48693 | -0.822678 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.227364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.021445 Printed all double excitations greater than 0.198847 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262321 7.138126 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262122 7.132697 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262131 7.132956 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.966463140910335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1676 % Double Excitation Contribution : 92.8324 % ||T1||/||T2|| : 0.2779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.078852 | | 6 5 | 1 2 | 97 | | 0.246832 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.708439 | | 5 5 2 1 | 21 21 1 2 | 69 49 | 32085 | 0.223610 | | 4 5 5 3 | 1 8 1 1 | 57 64 | 50517 | 0.563642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.053545 Printed all double excitations greater than 0.192699 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.398509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2151770825 5.8552662658 2 0.2653008369 7.2192030029 3 0.3277706884 8.9190941337 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -109.013417374688046 @@ 2 2 -108.963293620359451 @@ 2 3 -108.900823768856441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2495 % Double Excitation Contribution (+/-): 3.9885 % / 93.7620 % ||T1||/||T2|| : 0.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.105723 | | 2 1 | 2 3 | 32 | | 0.045419 | | 2 1 | 3 3 | 33 | | 0.038464 | | 6 5 | 1 2 | 97 | | -0.081030 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635679 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.662273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.029996 Printed all double excitations greater than 0.197738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2550 % Double Excitation Contribution (+/-): 33.7028 % / 53.0422 % ||T1||/||T2|| : 0.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.355843 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.205325 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.567266 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.578023 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.350497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.072815 Printed all double excitations greater than 0.186274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4369 % Double Excitation Contribution (+/-): 0.8194 % / 96.7437 % ||T1||/||T2|| : 0.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.061338 | | 2 1 | 1 3 | 31 | | 0.074706 | | 6 5 | 1 2 | 97 | | -0.110612 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.409284 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.808675 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.255194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.031221 Printed all double excitations greater than 0.197548 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= 0.327771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218791 5.953596 2 0.269472 7.332715 3 0.331368 9.016982 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= 0.331368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218612 5.948739 2 0.269269 7.327178 3 0.331190 9.012133 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= 0.331190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218621 5.948980 2 0.269278 7.327420 3 0.331198 9.012360 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.897396298919858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2207 % Double Excitation Contribution (+/-): 4.0125 % / 93.7668 % ||T1||/||T2|| : 0.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.107652 | | 2 1 | 2 3 | 32 | | 0.045593 | | 2 1 | 3 3 | 33 | | 0.038718 | | 6 5 | 1 2 | 97 | | -0.076190 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635764 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.029804 Printed all double excitations greater than 0.197767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8320 % Double Excitation Contribution (+/-): 33.4231 % / 52.7449 % ||T1||/||T2|| : 0.4007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.363457 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.206118 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.564898 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.576241 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.348923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.074383 Printed all double excitations greater than 0.185653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8131 % Double Excitation Contribution (+/-): 0.8821 % / 96.3048 % ||T1||/||T2|| : 0.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.063726 | | 2 1 | 1 3 | 31 | | 0.076356 | | 6 5 | 1 2 | 97 | | -0.123967 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | 0.408554 | | 7 7 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.807165 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.252623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.033544 Printed all double excitations greater than 0.197167 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= 0.269278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221594 6.029882 2 0.272691 7.420306 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= 0.272691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221435 6.025542 2 0.272514 7.415477 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= 0.272514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221443 6.025767 2 0.272522 7.415701 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.956072460298344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2022 % Double Excitation Contribution (+/-): 4.0301 % / 93.7677 % ||T1||/||T2|| : 0.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.109194 | | 2 1 | 2 3 | 32 | | 0.045751 | | 2 1 | 3 3 | 33 | | 0.038929 | | 6 5 | 1 2 | 97 | | -0.072338 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635842 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.029679 Printed all double excitations greater than 0.197786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3376 % Double Excitation Contribution (+/-): 33.1727 % / 52.4897 % ||T1||/||T2|| : 0.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.370007 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.206655 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (+) 32085 | -0.562763 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.574721 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | -0.347590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.075730 Printed all double excitations greater than 0.185108 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223775 6.089235 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223671 6.086397 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223676 6.086523 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -109.004918836782210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1908 % Double Excitation Contribution (+/-): 4.0401 % / 93.7691 % ||T1||/||T2|| : 0.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | -0.110381 | | 2 1 | 2 3 | 32 | | 0.045879 | | 2 1 | 3 3 | 33 | | 0.039093 | | 6 5 | 1 2 | 97 | | -0.069400 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.635877 | | 4 5 5 3 | 1 8 1 1 | 57 64 | (-) 50517 | 0.661259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.029603 Printed all double excitations greater than 0.197797 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.464701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2519159520 6.8549817577 2 0.3459292602 9.4132140088 3 0.3959602116 10.7746254503 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.976678505243100 @@ 3 2 -108.882665197013097 @@ 3 3 -108.832634245593141 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4913 % Double Excitation Contribution : 93.5087 % ||T1||/||T2|| : 0.2635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.074099 | | 7 5 | 1 2 | 97 | | 0.234807 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.226549 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.709533 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.566729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.050956 Printed all double excitations greater than 0.193400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0414 % Double Excitation Contribution : 98.9586 % ||T1||/||T2|| : 0.1026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.026634 | | 3 1 | 1 3 | 31 | | 0.041600 | | 3 1 | 2 3 | 32 | | -0.020808 | | 7 5 | 1 2 | 97 | | -0.082997 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.430662 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.224007 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.020410 Printed all double excitations greater than 0.198956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1104 % Double Excitation Contribution : 92.8896 % ||T1||/||T2|| : 0.2767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.067621 | | 7 5 | 1 2 | 97 | | 0.247030 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.704053 | | 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.529793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9176 Printed all single excitations greater than 0.053331 Printed all double excitations greater than 0.192759 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= 0.395960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255623 6.955862 2 0.349541 9.511492 3 0.398551 10.845117 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= 0.398551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255488 6.952172 2 0.349410 9.507919 3 0.398457 10.842571 Converged root to diff. 0.000094 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.830137299802672 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7274 % Double Excitation Contribution : 93.2726 % ||T1||/||T2|| : 0.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.075826 | | 7 5 | 1 2 | 97 | | 0.239068 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.225482 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.709123 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.051875 Printed all double excitations greater than 0.193155 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1062 % Double Excitation Contribution : 98.8938 % ||T1||/||T2|| : 0.1058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.027800 | | 3 1 | 1 3 | 31 | | 0.042430 | | 7 5 | 1 2 | 97 | | -0.085931 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.427908 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.226026 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.021035 Printed all double excitations greater than 0.198891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4636 % Double Excitation Contribution : 92.5364 % ||T1||/||T2|| : 0.2840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.068549 | | 7 5 | 1 2 | 97 | | 0.253561 | +-----------------------------------------------------------------------------+ | 7 6 1 2 | 13 1 3 1 | 45 85 | 36165 | -0.702357 | | 8 5 1 2 | 1 17 1 1 | 1 65 | 50533 | -0.528292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9173 Printed all single excitations greater than 0.054639 Printed all double excitations greater than 0.192392 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= 0.349410 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257984 7.020111 2 0.351854 9.574423 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= 0.351854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257863 7.016806 2 0.351735 9.571196 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= 0.351735 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257869 7.016976 2 0.351741 9.571352 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.876853739323025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.8832 % Double Excitation Contribution : 93.1168 % ||T1||/||T2|| : 0.2719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.076937 | | 7 5 | 1 2 | 97 | | 0.241838 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.224795 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.708873 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.565021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.052472 Printed all double excitations greater than 0.192994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1497 % Double Excitation Contribution : 98.8503 % ||T1||/||T2|| : 0.1078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.028620 | | 3 1 | 1 3 | 31 | | 0.042935 | | 7 5 | 1 2 | 97 | | -0.087844 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | -0.426136 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.227364 | | 4 5 5 2 | 1 16 1 1 | 57 64 | 50517 | -0.822678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.021445 Printed all double excitations greater than 0.198847 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.257869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262321 7.138126 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262122 7.132697 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.262122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.262131 7.132956 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.966463140910335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1676 % Double Excitation Contribution : 92.8324 % ||T1||/||T2|| : 0.2779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.078852 | | 7 5 | 1 2 | 97 | | 0.246832 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.223610 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.708439 | | 7 6 2 1 | 9 7 1 3 | 33 39 | 48693 | 0.563642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.053545 Printed all double excitations greater than 0.192699 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.398509 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2151770825 5.8552662658 2 0.2653008369 7.2192030029 3 0.3277706884 8.9190941337 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -109.013417374688046 @@ 3 2 -108.963293620359451 @@ 3 3 -108.900823768856455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2495 % Double Excitation Contribution (+/-): 3.9885 % / 93.7620 % ||T1||/||T2|| : 0.1517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.105723 | | 3 1 | 2 3 | 32 | | 0.045419 | | 3 1 | 3 3 | 33 | | 0.038464 | | 7 5 | 1 2 | 97 | | -0.081030 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635679 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.662273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9295 Printed all single excitations greater than 0.029996 Printed all double excitations greater than 0.197738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2550 % Double Excitation Contribution (+/-): 33.7028 % / 53.0422 % ||T1||/||T2|| : 0.3909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.355843 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.578023 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.205325 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.567266 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.350497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.072815 Printed all double excitations greater than 0.186274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4369 % Double Excitation Contribution (+/-): 0.8194 % / 96.7437 % ||T1||/||T2|| : 0.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.061338 | | 3 1 | 1 3 | 31 | | 0.074706 | | 7 5 | 1 2 | 97 | | -0.110612 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.409284 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.255194 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.808675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9530 Printed all single excitations greater than 0.031221 Printed all double excitations greater than 0.197548 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= 0.327771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218791 5.953596 2 0.269472 7.332715 3 0.331368 9.016982 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= 0.331368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218612 5.948739 2 0.269269 7.327178 3 0.331190 9.012133 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= 0.331190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218621 5.948980 2 0.269278 7.327420 3 0.331198 9.012360 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.897396298919858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2207 % Double Excitation Contribution (+/-): 4.0125 % / 93.7668 % ||T1||/||T2|| : 0.1507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.107652 | | 3 1 | 2 3 | 32 | | 0.045593 | | 3 1 | 3 3 | 33 | | 0.038718 | | 7 5 | 1 2 | 97 | | -0.076190 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635764 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9291 Printed all single excitations greater than 0.029804 Printed all double excitations greater than 0.197767 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8320 % Double Excitation Contribution (+/-): 33.4231 % / 52.7449 % ||T1||/||T2|| : 0.4007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.363457 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.576241 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.206118 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.564898 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.348923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.074383 Printed all double excitations greater than 0.185653 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8131 % Double Excitation Contribution (+/-): 0.8821 % / 96.3048 % ||T1||/||T2|| : 0.1701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.063726 | | 3 1 | 1 3 | 31 | | 0.076356 | | 7 5 | 1 2 | 97 | | -0.123967 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | 0.408554 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.252623 | | 4 5 5 2 | 1 16 1 1 | 57 64 | (-) 50517 | -0.807165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.033544 Printed all double excitations greater than 0.197167 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= 0.269278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221594 6.029882 2 0.272691 7.420306 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= 0.272691 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221435 6.025542 2 0.272514 7.415477 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= 0.272514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221443 6.025767 2 0.272522 7.415701 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.956072460298344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2022 % Double Excitation Contribution (+/-): 4.0301 % / 93.7677 % ||T1||/||T2|| : 0.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.109194 | | 3 1 | 2 3 | 32 | | 0.045751 | | 3 1 | 3 3 | 33 | | 0.038929 | | 7 5 | 1 2 | 97 | | -0.072338 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635842 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.029679 Printed all double excitations greater than 0.197786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3376 % Double Excitation Contribution (+/-): 33.1727 % / 52.4897 % ||T1||/||T2|| : 0.4091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.370007 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.574721 | | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.206655 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (+) 48693 | 0.562763 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | -0.347590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.075730 Printed all double excitations greater than 0.185108 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223775 6.089235 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223671 6.086397 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.223671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.223676 6.086523 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -109.004918836782210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1908 % Double Excitation Contribution (+/-): 4.0401 % / 93.7691 % ||T1||/||T2|| : 0.1497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | -0.110381 | | 3 1 | 2 3 | 32 | | 0.045879 | | 3 1 | 3 3 | 33 | | 0.039093 | | 7 5 | 1 2 | 97 | | -0.069400 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 13 21 1 2 | 69 49 | (-) 32085 | -0.635877 | | 7 6 2 1 | 9 7 1 3 | 33 39 | (-) 48693 | 0.661259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.029603 Printed all double excitations greater than 0.197797 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.381806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417458327 6.5782387339 2 0.2942461290 8.0068444687 3 0.3066610713 8.3446722335 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.986848624547008 @@ 4 2 -108.934348328208614 @@ 4 3 -108.921933385909512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0269 % Double Excitation Contribution : 99.9731 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011023 | | 2 3 | 11 1 | 50 | | 0.003525 | | 3 2 | 5 1 | 29 | | -0.011023 | | 3 2 | 11 1 | 35 | | -0.003525 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490986 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490986 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490986 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.003277 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0234 % Double Excitation Contribution : 98.9766 % ||T1||/||T2|| : 0.1017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.062317 | | 2 3 | 2 1 | 41 | | -0.025523 | | 2 3 | 3 1 | 42 | | -0.020385 | | 3 2 | 1 1 | 25 | | 0.062317 | | 3 2 | 2 1 | 26 | | -0.025523 | | 3 2 | 3 1 | 27 | | -0.020385 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.290990 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.629538 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.629538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.020233 Printed all double excitations greater than 0.198974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.3447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9632 % Double Excitation Contribution : 99.0368 % ||T1||/||T2|| : 0.0986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.062406 | | 2 3 | 2 1 | 41 | | -0.023065 | | 3 2 | 1 1 | 25 | | 0.062406 | | 3 2 | 2 1 | 26 | | -0.023065 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.657931 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.657931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.019628 Printed all double excitations greater than 0.199034 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= 0.306661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244345 6.648965 2 0.297569 8.097276 3 0.309469 8.421093 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= 0.309469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244250 6.646383 2 0.297451 8.094047 3 0.309367 8.418307 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= 0.309367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244254 6.646477 2 0.297455 8.094164 3 0.309371 8.418409 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.919223623935252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0269 % Double Excitation Contribution : 99.9731 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011037 | | 2 3 | 11 1 | 50 | | 0.003526 | | 3 2 | 5 1 | 29 | | -0.011037 | | 3 2 | 11 1 | 35 | | -0.003526 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490970 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490970 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490970 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.003281 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1295 % Double Excitation Contribution : 98.8705 % ||T1||/||T2|| : 0.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.065811 | | 2 3 | 2 1 | 41 | | -0.026494 | | 3 2 | 1 1 | 25 | | 0.065811 | | 3 2 | 2 1 | 26 | | -0.026494 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.287117 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.626812 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.626812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.021255 Printed all double excitations greater than 0.198867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.4184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9536 % Double Excitation Contribution : 99.0464 % ||T1||/||T2|| : 0.0981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.062223 | | 2 3 | 2 1 | 41 | | -0.022761 | | 3 2 | 1 1 | 25 | | 0.062223 | | 3 2 | 2 1 | 26 | | -0.022761 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.655091 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | -0.655091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.019530 Printed all double excitations greater than 0.199044 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= 0.297455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244653 6.657346 2 0.297954 8.107751 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= 0.297954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244636 6.656890 2 0.297934 8.107184 Converged root to diff. 0.000021 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.930660932104900 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0269 % Double Excitation Contribution : 99.9731 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011035 | | 2 3 | 11 1 | 50 | | 0.003525 | | 3 2 | 5 1 | 29 | | -0.011035 | | 3 2 | 11 1 | 35 | | -0.003525 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490968 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490968 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490968 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.003281 Printed all double excitations greater than 0.199973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1461 % Double Excitation Contribution : 98.8539 % ||T1||/||T2|| : 0.1077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.066339 | | 2 3 | 2 1 | 41 | | -0.026644 | | 3 2 | 1 1 | 25 | | 0.066339 | | 3 2 | 2 1 | 26 | | -0.026644 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | 0.286653 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | -0.626276 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.626276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9364 Printed all single excitations greater than 0.021411 Printed all double excitations greater than 0.198851 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246380 6.704332 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246323 6.702803 Converged root to diff. 0.000056 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.982270987629775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0270 % Double Excitation Contribution : 99.9730 % ||T1||/||T2|| : 0.0164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 44 | | 0.011047 | | 2 3 | 11 1 | 50 | | 0.003527 | | 3 2 | 5 1 | 29 | | -0.011047 | | 3 2 | 11 1 | 35 | | -0.003527 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | 41411 | -0.490957 | | 4 5 5 1 | 5 2 1 3 | 61 58 | 41395 | 0.490957 | | 6 6 3 2 | 5 12 1 1 | 45 96 | 44115 | 0.490957 | | 4 6 5 2 | 5 12 1 1 | 61 96 | 44131 | -0.490957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.003284 Printed all double excitations greater than 0.199973 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.395032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1712541782 4.6600632404 2 0.2233443158 6.0775079875 3 0.3235794652 8.8050451495 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -109.057340279018831 @@ 4 2 -109.005250141446083 @@ 4 3 -108.905014992031752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2554 % Double Excitation Contribution (+/-): 0.0643 % / 99.6803 % ||T1||/||T2|| : 0.0506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.031119 | | 2 3 | 5 1 | 44 | | 0.010759 | | 3 2 | 1 1 | 25 | | -0.031119 | | 3 2 | 5 1 | 29 | | 0.010759 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.480718 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487992 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.480718 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.010107 Printed all double excitations greater than 0.199744 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7565 % Double Excitation Contribution (+/-): 0.2085 % / 99.0350 % ||T1||/||T2|| : 0.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.057257 | | 3 2 | 1 1 | 25 | | -0.057257 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.460010 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.502018 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.460010 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.502018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.017395 Printed all double excitations greater than 0.199242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1687 % Double Excitation Contribution (+/-): 10.6162 % / 86.2151 % ||T1||/||T2|| : 0.1809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.110102 | | 2 3 | 2 1 | 41 | | 0.047442 | | 3 2 | 1 1 | 25 | | 0.110102 | | 3 2 | 2 1 | 26 | | -0.047442 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.393006 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.424226 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.204794 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.345574 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.204794 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.424226 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.345574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.035602 Printed all double excitations greater than 0.196806 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= 0.323579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173956 4.733573 2 0.226461 6.162316 3 0.326732 8.890822 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= 0.326732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173839 4.730400 2 0.226328 6.158694 3 0.326598 8.887187 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= 0.326598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.173844 4.730535 2 0.226333 6.158847 3 0.326603 8.887329 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.901991119485245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2540 % Double Excitation Contribution (+/-): 0.0642 % / 99.6818 % ||T1||/||T2|| : 0.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.031000 | | 2 3 | 5 1 | 44 | | 0.010767 | | 3 2 | 1 1 | 25 | | -0.031000 | | 3 2 | 5 1 | 29 | | 0.010767 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.480855 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487845 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.480855 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.010080 Printed all double excitations greater than 0.199746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7557 % Double Excitation Contribution (+/-): 0.2031 % / 99.0412 % ||T1||/||T2|| : 0.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.057188 | | 3 2 | 1 1 | 25 | | -0.057188 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.461450 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.500998 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.461450 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.500998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.017386 Printed all double excitations greater than 0.199243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3992 % Double Excitation Contribution (+/-): 10.6229 % / 85.9779 % ||T1||/||T2|| : 0.1876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.114610 | | 2 3 | 2 1 | 41 | | 0.048377 | | 3 2 | 1 1 | 25 | | 0.114610 | | 3 2 | 2 1 | 26 | | -0.048377 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 33 33 | (-) 27915 | -0.386056 | | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | 0.423166 | | 7 5 2 1 | 9 2 1 3 | 33 58 | (+) 41367 | 0.204761 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.348993 | | 8 6 1 2 | 1 12 3 1 | 17 96 | (+) 44087 | -0.204761 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.423166 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.348992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.036874 Printed all double excitations greater than 0.196571 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= 0.226333 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177393 4.827110 2 0.230397 6.269420 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= 0.230397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177254 4.823318 2 0.230239 6.265111 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= 0.230239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177259 4.823466 2 0.230245 6.265278 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.998349737631358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2528 % Double Excitation Contribution (+/-): 0.0639 % / 99.6833 % ||T1||/||T2|| : 0.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.030888 | | 2 3 | 5 1 | 44 | | 0.010790 | | 3 2 | 1 1 | 25 | | -0.030888 | | 3 2 | 5 1 | 29 | | 0.010790 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.481140 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487552 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.481140 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.010056 Printed all double excitations greater than 0.199747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7558 % Double Excitation Contribution (+/-): 0.1965 % / 99.0477 % ||T1||/||T2|| : 0.0873 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.057149 | | 3 2 | 1 1 | 25 | | -0.057149 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.463299 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.499662 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | 0.463299 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | -0.499662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.017387 Printed all double excitations greater than 0.199243 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177259 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179033 4.871746 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179033 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178975 4.870152 Converged root to diff. 0.000059 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -109.049619670010969 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2523 % Double Excitation Contribution (+/-): 0.0639 % / 99.6838 % ||T1||/||T2|| : 0.0503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.030843 | | 2 3 | 5 1 | 44 | | 0.010799 | | 3 2 | 1 1 | 25 | | -0.030843 | | 3 2 | 5 1 | 29 | | 0.010799 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 5 3 1 3 | 5 59 | (-) 41411 | -0.481202 | | 4 5 5 1 | 5 2 1 3 | 61 58 | (-) 41395 | 0.487482 | | 6 6 3 2 | 5 12 1 1 | 45 96 | (-) 44115 | -0.481202 | | 4 6 5 2 | 5 12 1 1 | 61 96 | (-) 44131 | 0.487482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.010047 Printed all double excitations greater than 0.199748 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.530728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0876303069 2.3845419499 2 0.1117726331 3.0414880628 3 0.3813161961 10.3761415186 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.140964150300562 @@ 5 2 -109.116821824136025 @@ 5 3 -108.847278261074237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6515 % Double Excitation Contribution : 3.3485 % ||T1||/||T2|| : 5.3725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.237850 | | 6 2 | 1 1 | 85 | | -0.663459 | | 7 3 | 1 1 | 101 | | -0.663459 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060228 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.196623 Printed all double excitations greater than 0.036598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4341 % Double Excitation Contribution : 3.5659 % ||T1||/||T2|| : 5.2004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692396 | | 7 3 | 1 1 | 101 | | -0.692396 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.072287 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.072287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.037767 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5477 % Double Excitation Contribution : 7.4523 % ||T1||/||T2|| : 3.5240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.910697 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.097999 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.061719 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.060769 | | 1 2 5 2 | 27 2 2 1 | 170 83 | 14110 | 0.055410 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.060769 | | 1 3 5 3 | 21 3 1 1 | 137 99 | 16797 | 0.055410 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.068239 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.068239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9304 Printed all single excitations greater than 0.192403 Printed all double excitations greater than 0.054598 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= 0.381316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.126628 3.445718 2 0.135311 3.682009 3 0.398087 10.832492 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= 0.398087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125179 3.406290 2 0.130991 3.564452 3 0.396338 10.784899 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= 0.396338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125330 3.410405 2 0.131453 3.577020 3 0.396524 10.789964 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= 0.396524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125314 3.409979 2 0.131409 3.575811 3 0.396507 10.789491 Converged root to diff. 0.000017 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.832087956484941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2923 % Double Excitation Contribution : 3.7077 % ||T1||/||T2|| : 5.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.691606 | | 7 3 | 1 1 | 101 | | -0.691606 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.071953 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.071953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196257 Printed all double excitations greater than 0.038511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6089 % Double Excitation Contribution : 3.3911 % ||T1||/||T2|| : 5.3375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.313302 | | 6 2 | 1 1 | 85 | | -0.645643 | | 7 3 | 1 1 | 101 | | -0.645643 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060773 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196580 Printed all double excitations greater than 0.036830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7895 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4910 % Double Excitation Contribution : 7.5090 % ||T1||/||T2|| : 3.5096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.892250 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.098968 | | 1 1 5 1 | 23 3 1 3 | 139 57 | 9659 | -0.061950 | | 5 2 1 2 | 2 3 3 1 | 58 84 | 14168 | 0.062729 | | 5 3 1 3 | 10 4 1 1 | 10 100 | 16840 | 0.062729 | | 6 1 1 2 | 1 4 1 1 | 1 49 | 33863 | 0.070722 | | 3 1 5 3 | 15 3 1 1 | 99 56 | 47527 | 0.070722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9097 Printed all single excitations greater than 0.192345 Printed all double excitations greater than 0.054805 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= 0.131409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143798 3.912935 2 0.181059 4.926857 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= 0.181059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140925 3.834751 2 0.174098 4.737439 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= 0.174098 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141341 3.846086 2 0.175122 4.765310 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= 0.175122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141283 3.844494 2 0.174971 4.761192 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= 0.174971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141291 3.844729 2 0.174990 4.761717 Converged root to diff. -0.000019 for root 2 in 6 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.053604575162950 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0952 % Double Excitation Contribution : 3.9048 % ||T1||/||T2|| : 4.9608 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690517 | | 7 3 | 1 1 | 101 | | -0.690517 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.071315 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.071315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196056 Printed all double excitations greater than 0.039521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4017 % Double Excitation Contribution : 3.5983 % ||T1||/||T2|| : 5.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.406978 | | 6 2 | 1 1 | 85 | | -0.616066 | | 7 3 | 1 1 | 101 | | -0.616066 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | -0.060068 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.060068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.196369 Printed all double excitations greater than 0.037938 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.141291 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143243 3.897852 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143243 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143134 3.894882 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143140 3.895043 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.085454243224589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0712 % Double Excitation Contribution : 3.9288 % ||T1||/||T2|| : 4.9450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.690383 | | 7 3 | 1 1 | 101 | | -0.690383 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 17 2 1 2 | 65 17 | 30279 | 0.071223 | | 5 3 3 1 | 9 2 1 2 | 65 17 | 43047 | -0.071223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039642 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.254107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0273777659 0.7449869062 2 0.0781577274 2.1267799484 3 0.2436043141 6.6288105854 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.201216691331808 @@ 5 2 -109.150436729844373 @@ 5 3 -108.984990143143946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3407 % Double Excitation Contribution (+/-): 0.1527 % / 0.5065 % ||T1||/||T2|| : 12.2754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692877 | | 7 3 | 1 1 | 101 | | 0.692877 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004212 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006985 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005347 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003850 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003866 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006592 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004096 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006985 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006592 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005347 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003850 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003866 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004096 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004212 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004210 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009367 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003963 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005323 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003730 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003472 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005283 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003415 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010980 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003553 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005323 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003730 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003472 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005283 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003553 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004436 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004185 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009367 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004564 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003963 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010980 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004210 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006791 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005061 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003415 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011519 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006237 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003822 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006905 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011519 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006905 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003831 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004541 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003507 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003894 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003398 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003626 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007866 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004042 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003413 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003831 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003485 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014386 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003595 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004440 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003724 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004942 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006494 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003936 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003690 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011636 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005885 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004513 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006957 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003645 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003303 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003327 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011636 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005885 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004513 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004111 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011519 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006905 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011519 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006237 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003822 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006905 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004541 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003507 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003894 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003398 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003626 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007866 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003831 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004042 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003413 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003831 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003485 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011636 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005885 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004513 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004942 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006494 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003936 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004440 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003724 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003690 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006957 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003645 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003303 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003327 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004513 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014386 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003595 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011636 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005885 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004111 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004564 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006791 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005061 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004436 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3530 % Double Excitation Contribution (+/-): 0.1051 % / 0.5419 % ||T1||/||T2|| : 12.3921 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.699370 | | 7 3 | 1 1 | 101 | | 0.699370 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003700 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006308 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005514 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003447 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003968 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005814 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003807 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006308 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005814 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005514 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003447 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003968 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003807 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003700 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003624 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.006996 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007670 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005270 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005308 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009642 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006501 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003555 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003369 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004681 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005497 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005136 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009303 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003603 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005308 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003555 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004681 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003603 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003369 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005497 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005136 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005678 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.006996 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003538 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007670 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003258 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005270 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009303 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003624 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009642 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006501 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011403 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006130 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003791 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006835 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003510 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003500 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003785 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003263 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007012 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003937 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003314 | | 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003225 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006057 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.013556 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003344 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003222 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005523 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003888 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003300 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003462 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011385 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005777 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.004473 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003525 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003959 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011403 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006130 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003791 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006835 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003510 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003500 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003785 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003263 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007012 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003937 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003314 | | 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003225 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003525 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005523 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003888 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003222 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003462 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004473 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006057 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013556 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003344 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003300 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011385 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005777 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003959 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005663 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005667 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003774 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008481 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005691 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005412 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006202 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003358 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005663 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005667 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003774 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005678 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008481 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003538 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003258 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005691 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005412 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006202 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.003217 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9338 % Double Excitation Contribution (+/-): 0.1616 % / 0.9045 % ||T1||/||T2|| : 9.6330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.941062 | | 5 1 | 2 3 | 58 | | -0.268154 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028059 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020651 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= 0.243604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027462 0.747275 2 0.078616 2.139253 3 0.243834 6.635065 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= 0.243834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.027460 0.747233 2 0.078606 2.138987 3 0.243829 6.634936 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.984765056512032 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3410 % Double Excitation Contribution (+/-): 0.1526 % / 0.5064 % ||T1||/||T2|| : 12.2777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692845 | | 7 3 | 1 1 | 101 | | 0.692845 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004214 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.006994 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005349 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003853 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003866 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006599 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004100 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006994 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006599 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005349 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003853 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003866 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004100 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004214 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004205 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009356 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003957 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005311 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003726 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003470 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005283 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003416 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010971 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003551 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005311 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003726 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003470 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005283 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003551 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004432 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004181 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009356 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004564 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003957 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010971 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004205 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006784 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005056 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003416 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011517 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006237 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003822 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006904 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011517 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006904 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003832 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004543 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003508 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003893 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003397 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003625 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007866 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004041 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003411 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003832 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003486 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014387 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003595 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004441 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003724 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004943 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006492 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003934 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003689 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011634 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005885 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004512 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006954 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003644 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003302 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003326 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011634 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005885 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004512 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004111 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011517 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006904 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011517 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006237 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003822 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006904 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004543 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003508 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003893 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003397 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003625 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007866 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003832 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004041 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003411 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003832 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003486 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011634 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005885 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004512 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004943 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006492 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003934 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004441 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003724 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003689 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006954 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003644 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003302 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003326 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004512 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014387 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003595 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011634 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005885 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004111 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004564 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006784 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005056 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004432 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.003247 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3525 % Double Excitation Contribution (+/-): 0.1050 % / 0.5424 % ||T1||/||T2|| : 12.3875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.699355 | | 7 3 | 1 1 | 101 | | 0.699355 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003704 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006324 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005521 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003452 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.003972 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005827 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003816 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006324 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005827 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005521 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003452 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003972 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003816 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003704 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003618 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.007075 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.007724 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005313 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.005288 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009642 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006500 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003554 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003369 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004681 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005494 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005135 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009296 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003603 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005288 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003554 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004681 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003603 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003369 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005494 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005135 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005666 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.007075 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003536 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.007724 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (+) 16784 | -0.003250 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005313 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009296 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003618 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009642 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006500 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011403 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006131 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003791 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006835 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003511 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003499 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003785 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003263 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007013 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003938 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003316 | | 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003226 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.006032 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.013549 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003343 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003227 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005533 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003890 | | 2 1 5 2 | 14 4 2 1 | 113 49 | (+) 33975 | 0.003290 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003462 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011386 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005778 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.004473 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003526 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003961 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011403 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006131 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003791 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006835 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003511 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003499 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003785 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003263 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007013 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003938 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003316 | | 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003226 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003526 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005533 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003890 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003227 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003462 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004473 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.006032 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013549 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003343 | | 3 1 5 3 | 13 4 1 1 | 97 57 | (+) 47639 | -0.003290 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011386 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005778 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003961 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005664 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005667 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003774 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008477 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005691 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005413 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006203 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003358 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005664 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005667 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003774 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005666 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008477 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003536 | | 8 2 1 3 | 3 1 3 1 | 19 40 | (+) 56753 | -0.003250 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005691 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005413 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006203 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.199351 Printed all double excitations greater than 0.003219 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9339 % Double Excitation Contribution (+/-): 0.1616 % / 0.9046 % ||T1||/||T2|| : 9.6332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.941014 | | 5 1 | 2 3 | 58 | | -0.268239 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.028064 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.028064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020651 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= 0.078606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.028659 0.779850 2 0.084993 2.312785 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= 0.084993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.028610 0.778526 2 0.084782 2.307044 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= 0.084782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.028612 0.778559 2 0.084789 2.307235 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.143805141442286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.1514 % / 0.5031 % ||T1||/||T2|| : 12.3197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692381 | | 7 3 | 1 1 | 101 | | 0.692381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004263 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003242 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007097 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005374 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003881 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003876 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006660 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004147 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007097 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006660 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005374 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003881 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003876 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004147 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004263 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003242 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004162 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009270 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003912 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.005040 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003639 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003450 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005294 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003430 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010895 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003524 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.005040 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003639 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003450 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005294 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003524 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004387 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004153 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009270 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004568 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003912 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010895 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004162 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006681 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.005000 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003430 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011471 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006217 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003814 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006893 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011471 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006893 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003838 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004566 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003523 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003871 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003359 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003612 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007873 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004009 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003364 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003838 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003492 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014242 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003566 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004424 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003704 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004916 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006467 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003924 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003683 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011593 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005876 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004508 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006927 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003635 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003298 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003323 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011593 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005876 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004508 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004108 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011471 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006893 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011471 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006217 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003814 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006893 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004566 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003523 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003871 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003359 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003612 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007873 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003838 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004009 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003364 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003838 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003492 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011593 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005876 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004508 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004916 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006467 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003924 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004424 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003704 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003683 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006927 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003635 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003298 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003323 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004508 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014242 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003566 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011593 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005876 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004108 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004568 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006681 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.005000 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004387 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3072 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3482 % Double Excitation Contribution (+/-): 0.1028 % / 0.5491 % ||T1||/||T2|| : 12.3455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | -0.699118 | | 7 3 | 1 1 | 101 | | 0.699118 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003759 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | 0.006516 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | -0.005589 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | 0.003495 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | 0.004018 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | -0.005936 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.003925 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.006516 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.005936 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005589 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003495 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.004018 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.003925 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | -0.003759 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | -0.003559 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.008171 | | 5 2 1 2 | 16 3 1 1 | 16 84 | (-) 14126 | 0.008397 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.005858 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | -0.004885 | | 5 2 1 2 | 12 4 1 1 | 12 85 | (-) 14292 | 0.009676 | | 5 2 1 2 | 14 4 1 1 | 14 85 | (-) 14294 | -0.006493 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | -0.003538 | | 5 2 1 2 | 9 5 1 1 | 9 86 | (-) 14459 | 0.003390 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.004686 | | 5 2 1 2 | 6 6 1 1 | 6 87 | (-) 14626 | 0.005483 | | 5 2 1 2 | 8 6 1 1 | 8 87 | (-) 14628 | -0.005114 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | 0.009178 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.003579 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004885 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003538 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.004686 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | 0.003579 | | 7 3 3 3 | 16 5 1 1 | 116 101 | (-) 17116 | -0.003390 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (-) 17283 | -0.005483 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (-) 17285 | 0.005114 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (+) 16782 | 0.005347 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | 0.008171 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | -0.003425 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (-) 16783 | -0.008397 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | -0.005858 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.009178 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.003559 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (-) 16949 | -0.009676 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (-) 16951 | 0.006493 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | 0.011378 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | 0.006132 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | 0.003796 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | 0.006836 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | -0.003513 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | -0.003456 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | -0.003790 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (-) 31991 | -0.003258 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | -0.007026 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | -0.003955 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | 0.003333 | | 2 2 5 1 | 3 2 2 3 | 102 32 | (-) 32026 | -0.003233 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (+) 33863 | -0.005579 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | 0.013541 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003346 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | -0.003240 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.005599 | | 2 1 5 2 | 7 3 1 1 | 91 48 | (-) 33839 | 0.003927 | | 2 1 5 2 | 1 6 1 1 | 85 51 | (-) 34175 | -0.003463 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | -0.011357 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | 0.005774 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | 0.004475 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (-) 36950 | 0.003529 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | -0.003966 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011378 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006132 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003796 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006836 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.003513 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003456 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003790 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (-) 44759 | 0.003258 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007026 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003955 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003333 | | 3 3 5 1 | 11 2 2 3 | 110 32 | (-) 44802 | -0.003233 | | 5 4 3 2 | 18 3 1 1 | 74 48 | (-) 46590 | 0.003529 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.005599 | | 7 1 1 3 | 16 3 3 1 | 48 56 | (-) 47476 | -0.003927 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003240 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (-) 47812 | -0.003463 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004475 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (+) 47527 | 0.005579 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.013541 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003346 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011357 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005774 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.003966 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (+) 55615 | -0.005660 | | 7 4 2 1 | 9 8 1 3 | 33 24 | (-) 55615 | -0.005664 | | 7 4 2 1 | 11 8 1 3 | 35 24 | (-) 55617 | -0.003776 | | 4 4 5 1 | 8 8 1 3 | 64 24 | (-) 55646 | -0.008436 | | 4 4 5 1 | 4 8 2 3 | 68 24 | (-) 55650 | -0.005683 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (+) 55669 | -0.005404 | | 8 3 1 2 | 7 1 2 1 | 15 25 | (-) 55669 | -0.006197 | | 8 3 1 2 | 8 1 2 1 | 16 25 | (-) 55670 | 0.003356 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (+) 56735 | 0.005660 | | 8 2 1 3 | 1 1 1 1 | 1 40 | (-) 56735 | 0.005664 | | 8 2 1 3 | 3 1 1 1 | 3 40 | (-) 56737 | 0.003776 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (+) 56751 | 0.005347 | | 8 2 1 3 | 1 1 3 1 | 17 40 | (-) 56751 | 0.008436 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.003425 | | 8 2 1 3 | 5 1 3 1 | 21 40 | (-) 56755 | 0.005683 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (+) 56789 | 0.005404 | | 6 2 3 3 | 15 1 1 1 | 55 40 | (-) 56789 | 0.006197 | | 6 2 3 3 | 16 1 1 1 | 56 40 | (-) 56790 | -0.003356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.003229 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.028612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.028973 0.788395 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.028973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.028971 0.788342 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.199623408382337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 0.7883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3469 % Double Excitation Contribution (+/-): 0.1510 % / 0.5021 % ||T1||/||T2|| : 12.3334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 85 | | 0.692243 | | 7 3 | 1 1 | 101 | | 0.692243 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.004277 | | 5 1 1 1 | 15 2 1 2 | 15 29 | (-) 4775 | -0.003250 | | 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.007126 | | 5 1 1 1 | 25 3 3 3 | 81 57 | (-) 9601 | 0.005382 | | 5 1 1 1 | 26 3 3 3 | 82 57 | (-) 9602 | -0.003890 | | 5 1 1 1 | 27 3 3 3 | 83 57 | (-) 9603 | -0.003880 | | 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006677 | | 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | 0.004160 | | 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.007126 | | 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006677 | | 6 1 2 1 | 12 3 1 3 | 96 57 | (-) 9616 | 0.005382 | | 6 1 2 1 | 13 3 1 3 | 97 57 | (-) 9617 | -0.003890 | | 6 1 2 1 | 14 3 1 3 | 98 57 | (-) 9618 | -0.003880 | | 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | 0.004160 | | 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.004277 | | 1 1 5 1 | 27 1 2 2 | 170 28 | (-) 4760 | -0.003250 | | 5 2 1 2 | 2 3 1 1 | 2 84 | (-) 14112 | 0.004148 | | 5 2 1 2 | 15 3 1 1 | 15 84 | (-) 14125 | -0.009242 | | 5 2 1 2 | 17 3 1 1 | 17 84 | (-) 14127 | 0.003897 | | 5 2 1 2 | 2 3 3 1 | 58 84 | (-) 14168 | 0.004960 | | 5 2 1 2 | 3 3 3 1 | 59 84 | (-) 14169 | -0.003612 | | 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.003443 | | 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | 0.005296 | | 5 2 1 2 | 15 8 2 1 | 43 89 | (-) 15003 | 0.003434 | | 1 2 5 2 | 27 2 2 1 | 170 83 | (-) 14110 | -0.010869 | | 1 2 5 2 | 25 3 1 1 | 141 84 | (+) 14251 | -0.003515 | | 5 3 1 3 | 10 4 1 1 | 10 100 | (-) 16840 | 0.004960 | | 5 3 1 3 | 11 4 1 1 | 11 100 | (-) 16841 | -0.003612 | | 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | 0.003443 | | 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | 0.005296 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (+) 16923 | -0.003515 | | 7 3 3 3 | 13 6 1 1 | 113 102 | (+) 17283 | 0.004373 | | 7 3 3 3 | 15 6 1 1 | 115 102 | (+) 17285 | -0.004145 | | 1 3 5 3 | 6 3 1 1 | 122 99 | (-) 16782 | -0.009242 | | 1 3 5 3 | 7 3 1 1 | 123 99 | (+) 16783 | 0.004568 | | 1 3 5 3 | 8 3 1 1 | 124 99 | (-) 16784 | 0.003897 | | 1 3 5 3 | 21 3 1 1 | 137 99 | (-) 16797 | -0.010869 | | 1 3 5 3 | 23 3 1 1 | 139 99 | (-) 16799 | 0.004148 | | 1 3 5 3 | 3 4 1 1 | 119 100 | (+) 16949 | 0.006650 | | 1 3 5 3 | 5 4 1 1 | 121 100 | (+) 16951 | -0.004982 | | 1 3 5 3 | 22 8 2 1 | 165 104 | (-) 17675 | 0.003434 | | 6 2 1 1 | 16 2 1 2 | 16 17 | (-) 30230 | -0.011456 | | 6 2 1 1 | 2 2 2 2 | 18 17 | (-) 30232 | -0.006210 | | 6 2 1 1 | 5 2 2 2 | 21 17 | (-) 30235 | -0.003812 | | 6 2 1 1 | 6 2 2 2 | 22 17 | (-) 30236 | -0.006890 | | 6 2 1 1 | 9 2 3 2 | 41 17 | (-) 30255 | -0.011456 | | 6 2 1 1 | 11 2 3 2 | 43 17 | (-) 30257 | -0.006890 | | 6 2 1 1 | 9 3 1 3 | 9 33 | (-) 32047 | -0.003838 | | 6 2 1 1 | 13 5 2 3 | 29 35 | (-) 32295 | 0.004571 | | 6 2 1 1 | 7 8 2 3 | 23 38 | (-) 32631 | 0.003526 | | 5 2 2 1 | 17 2 1 2 | 65 17 | (-) 30279 | -0.003864 | | 5 2 2 1 | 18 2 1 2 | 66 17 | (-) 30280 | 0.003347 | | 5 2 2 1 | 19 2 1 3 | 67 32 | (+) 31991 | 0.003608 | | 2 2 5 1 | 15 1 2 2 | 114 16 | (-) 30214 | 0.007873 | | 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004000 | | 2 2 5 1 | 13 2 1 3 | 97 32 | (-) 32021 | 0.003349 | | 2 2 5 1 | 14 2 1 3 | 98 32 | (-) 32022 | -0.003838 | | 2 2 5 1 | 1 2 2 3 | 100 32 | (-) 32024 | -0.003493 | | 6 1 1 2 | 1 4 1 1 | 1 49 | (-) 33863 | -0.014195 | | 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | 0.003557 | | 6 1 1 2 | 15 4 3 1 | 47 49 | (+) 33909 | -0.004416 | | 6 1 1 2 | 16 4 3 1 | 48 49 | (+) 33910 | 0.003698 | | 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | 0.004907 | | 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | -0.006459 | | 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003921 | | 5 1 2 2 | 1 4 1 1 | 49 49 | (+) 33911 | 0.003680 | | 2 1 5 2 | 10 6 2 1 | 109 51 | (-) 34199 | 0.011580 | | 2 1 5 2 | 2 10 2 1 | 101 55 | (-) 34647 | -0.005873 | | 2 1 5 2 | 11 13 1 1 | 95 58 | (-) 34983 | -0.004506 | | 6 4 1 3 | 10 4 1 1 | 10 76 | (+) 36950 | -0.006918 | | 6 4 1 3 | 16 4 1 1 | 16 76 | (+) 36956 | -0.003632 | | 6 4 1 3 | 8 5 1 1 | 8 77 | (+) 37062 | 0.003297 | | 6 4 1 3 | 14 5 1 1 | 14 77 | (+) 37068 | 0.003322 | | 5 4 2 3 | 11 4 1 1 | 59 76 | (-) 36999 | 0.011580 | | 5 4 2 3 | 9 5 1 1 | 57 77 | (-) 37111 | -0.005873 | | 5 4 2 3 | 7 6 1 1 | 55 78 | (-) 37223 | 0.004506 | | 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004107 | | 7 3 1 1 | 14 2 1 2 | 14 17 | (-) 42996 | -0.011456 | | 7 3 1 1 | 16 2 1 2 | 16 17 | (-) 42998 | -0.006890 | | 7 3 1 1 | 8 2 2 2 | 24 17 | (-) 43006 | 0.011456 | | 7 3 1 1 | 10 2 2 2 | 26 17 | (-) 43008 | -0.006210 | | 7 3 1 1 | 13 2 2 2 | 29 17 | (-) 43011 | -0.003812 | | 7 3 1 1 | 14 2 2 2 | 30 17 | (-) 43012 | 0.006890 | | 7 3 1 1 | 13 5 2 3 | 29 35 | (-) 45063 | 0.004571 | | 7 3 1 1 | 7 8 2 3 | 23 38 | (-) 45399 | 0.003526 | | 5 3 3 1 | 9 2 1 2 | 65 17 | (-) 43047 | -0.003864 | | 5 3 3 1 | 10 2 1 2 | 66 17 | (-) 43048 | 0.003347 | | 5 3 3 1 | 11 2 1 3 | 67 32 | (+) 44759 | 0.003608 | | 3 3 5 1 | 15 1 2 2 | 114 16 | (-) 42982 | 0.007873 | | 3 3 5 1 | 12 2 1 3 | 96 32 | (-) 44788 | -0.003838 | | 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004000 | | 3 3 5 1 | 6 2 2 3 | 105 32 | (-) 44797 | 0.003349 | | 3 3 5 1 | 7 2 2 3 | 106 32 | (-) 44798 | 0.003838 | | 3 3 5 1 | 9 2 2 3 | 108 32 | (-) 44800 | -0.003493 | | 7 4 1 2 | 1 4 1 1 | 1 49 | (-) 46631 | 0.011580 | | 3 4 5 2 | 14 4 2 1 | 113 49 | (-) 46743 | -0.005873 | | 3 4 5 2 | 12 5 2 1 | 111 50 | (-) 46855 | 0.004506 | | 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | 0.004907 | | 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | -0.006459 | | 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003921 | | 7 1 1 3 | 15 4 2 1 | 31 57 | (+) 47573 | -0.004416 | | 7 1 1 3 | 16 4 2 1 | 32 57 | (+) 47574 | 0.003698 | | 7 1 1 3 | 1 4 3 1 | 33 57 | (+) 47575 | 0.003680 | | 7 1 1 3 | 10 6 3 1 | 42 59 | (+) 47812 | 0.006918 | | 7 1 1 3 | 12 6 3 1 | 44 59 | (+) 47814 | 0.003632 | | 7 1 1 3 | 2 10 3 1 | 34 63 | (+) 48260 | -0.003297 | | 7 1 1 3 | 4 10 3 1 | 36 63 | (+) 48262 | -0.003322 | | 5 1 3 3 | 23 13 1 1 | 79 66 | (-) 48647 | 0.004506 | | 3 1 5 3 | 15 3 1 1 | 99 56 | (-) 47527 | -0.014195 | | 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003557 | | 3 1 5 3 | 9 6 1 1 | 93 59 | (-) 47863 | -0.011580 | | 3 1 5 3 | 1 10 1 1 | 85 63 | (-) 48311 | 0.005873 | | 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004107 | | 8 2 1 3 | 2 1 3 1 | 18 40 | (+) 56752 | -0.004568 | | 8 2 1 3 | 7 2 2 1 | 15 41 | (+) 56821 | -0.006650 | | 8 2 1 3 | 1 2 3 1 | 17 41 | (+) 56823 | 0.004982 | | 8 2 1 3 | 3 4 2 1 | 11 43 | (+) 56961 | -0.004373 | | 8 2 1 3 | 5 4 2 1 | 13 43 | (+) 56963 | 0.004145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199346 Printed all double excitations greater than 0.003233 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.555380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1367202362 3.7203468768 2 0.2614458620 7.1143038008 3 0.4855613172 13.2127955607 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.091874221002172 @@ 6 2 -108.967148595221857 @@ 6 3 -108.743033139983609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5628 % Double Excitation Contribution : 4.4372 % ||T1||/||T2|| : 4.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.972111 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065005 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.044983 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.085911 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.044102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0888 % Double Excitation Contribution : 3.9112 % ||T1||/||T2|| : 4.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.954244 | | 5 2 | 2 1 | 50 | | -0.198438 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052404 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.060592 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.042746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3177 % Double Excitation Contribution : 64.6823 % ||T1||/||T2|| : 0.7389 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 | | 0.568196 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.246608 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.596709 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.375604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.118857 Printed all double excitations greater than 0.160851 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= 0.485561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141740 3.856932 2 0.266356 7.247923 3 0.489869 13.330025 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= 0.489869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141456 3.849217 2 0.266072 7.240189 3 0.489617 13.323166 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= 0.489617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141472 3.849648 2 0.266088 7.240618 3 0.489635 13.323637 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.738959776500664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4402 % Double Excitation Contribution : 4.5598 % ||T1||/||T2|| : 4.5750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.971330 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065476 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.047272 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.089230 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.045008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0750 % Double Excitation Contribution : 3.9250 % ||T1||/||T2|| : 4.9475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.953626 | | 5 2 | 2 1 | 50 | | -0.200623 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052084 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.060420 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.042371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2670 % Double Excitation Contribution : 63.7330 % ||T1||/||T2|| : 0.7544 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 | | 0.575324 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.241738 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.591595 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.375314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.120444 Printed all double excitations greater than 0.159666 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= 0.266088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153363 4.173227 2 0.278231 7.571042 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= 0.278231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152838 4.158940 2 0.277681 7.556093 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= 0.277681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152861 4.159559 2 0.277705 7.556742 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.950889288202291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1543 % Double Excitation Contribution : 4.8457 % ||T1||/||T2|| : 4.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.969445 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066384 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.052136 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.096560 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.047175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0402 % Double Excitation Contribution : 3.9598 % ||T1||/||T2|| : 4.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.952025 | | 5 2 | 2 1 | 50 | | -0.206073 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.051185 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.059792 | | 5 1 2 1 | 28 25 1 1 | 76 25 | 21852 | 0.041365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039799 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157779 4.293389 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157603 4.288584 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157609 4.288749 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.070985826938738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0443 % Double Excitation Contribution : 4.9557 % ||T1||/||T2|| : 4.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.968675 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066641 | | 5 1 1 2 | 21 22 3 1 | 77 67 | 11297 | 0.053869 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | 0.099273 | | 6 1 3 3 | 1 11 1 1 | 41 64 | 50635 | 0.048012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.567082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1008372201 2.7439203400 2 0.2256679897 6.1407383721 3 0.4971172465 13.5272483931 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.127757237068977 @@ 6 2 -109.002926467495328 @@ 6 3 -108.731477210669794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9105 % Double Excitation Contribution (+/-): 0.1971 % / 0.8923 % ||T1||/||T2|| : 9.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.983727 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025491 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.030983 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.021921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0401 % Double Excitation Contribution (+/-): 0.1306 % / 0.8294 % ||T1||/||T2|| : 10.1575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.958459 | | 5 2 | 2 1 | 50 | | -0.223387 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026372 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021516 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.024582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5314 % Double Excitation Contribution (+/-): 9.1581 % / 71.3105 % ||T1||/||T2|| : 0.4927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.146123 | | 5 2 | 2 1 | 50 | | 0.101924 | | 6 1 | 1 2 | 17 | | 0.384134 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.594468 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.259456 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.523848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.088389 Printed all double excitations greater than 0.179409 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= 0.497117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105198 2.862574 2 0.229822 6.253780 3 0.502331 13.669124 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= 0.502331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104901 2.854504 2 0.229535 6.245962 3 0.501964 13.659140 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= 0.501964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104922 2.855063 2 0.229554 6.246491 3 0.501991 13.659873 Converged root to diff. -0.000027 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.726603339155659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8988 % Double Excitation Contribution (+/-): 0.1940 % / 0.9071 % ||T1||/||T2|| : 9.4768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.983435 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025172 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.031886 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.022419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.1293 % / 0.8296 % ||T1||/||T2|| : 10.1628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.957880 | | 5 2 | 2 1 | 50 | | -0.225650 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026187 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021543 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.024419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6166 % Double Excitation Contribution (+/-): 8.4926 % / 68.8908 % ||T1||/||T2|| : 0.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.147802 | | 5 2 | 2 1 | 50 | | 0.105644 | | 6 1 | 1 2 | 17 | | 0.421512 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.575616 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (+) 50635 | -0.249840 | | 6 1 3 3 | 1 11 1 1 | 41 64 | (-) 50635 | -0.525009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.095114 Printed all double excitations greater than 0.175936 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= 0.229554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116957 3.182559 2 0.241532 6.572430 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= 0.241532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116543 3.171294 2 0.241110 6.560938 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= 0.241110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116557 3.171683 2 0.241124 6.561326 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.987470139188972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8684 % Double Excitation Contribution (+/-): 0.1849 % / 0.9467 % ||T1||/||T2|| : 9.3473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.982550 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024190 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034136 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.023684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0450 % Double Excitation Contribution (+/-): 0.1257 % / 0.8293 % ||T1||/||T2|| : 10.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.956081 | | 5 2 | 2 1 | 50 | | -0.232281 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.025554 | | 1 1 5 2 | 12 11 2 1 | 155 56 | (-) 9505 | -0.021501 | | 5 1 2 1 | 28 25 1 1 | 76 25 | (-) 21852 | 0.023854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019545 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120476 3.278311 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120366 3.275336 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120369 3.275419 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.108225009234019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8604 % Double Excitation Contribution (+/-): 0.1817 % / 0.9579 % ||T1||/||T2|| : 9.3140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 33 | | 0.982237 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023835 | | 5 1 1 2 | 21 22 3 1 | 77 67 | (-) 11297 | 0.034739 | | 6 1 2 2 | 5 11 1 1 | 89 56 | (-) 9439 | -0.024042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021350 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.555380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1367202362 3.7203468768 2 0.2614458620 7.1143038008 3 0.4855613172 13.2127955607 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.091874221002172 @@ 7 2 -108.967148595221857 @@ 7 3 -108.743033139983609 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5628 % Double Excitation Contribution : 4.4372 % ||T1||/||T2|| : 4.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.972111 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065005 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.085911 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.044983 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.044102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195513 Printed all double excitations greater than 0.042129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0888 % Double Excitation Contribution : 3.9112 % ||T1||/||T2|| : 4.9566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.954244 | | 5 3 | 2 1 | 58 | | -0.198438 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052404 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.060592 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.042746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.3177 % Double Excitation Contribution : 64.6823 % ||T1||/||T2|| : 0.7389 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 | | 0.568196 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.596709 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.246608 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.375604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.118857 Printed all double excitations greater than 0.160851 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= 0.485561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141740 3.856932 2 0.266356 7.247923 3 0.489869 13.330025 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= 0.489869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141456 3.849217 2 0.266072 7.240189 3 0.489617 13.323166 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= 0.489617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.141472 3.849648 2 0.266088 7.240618 3 0.489635 13.323637 Converged root to diff. -0.000017 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.738959776500650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4402 % Double Excitation Contribution : 4.5598 % ||T1||/||T2|| : 4.5750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.971330 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.065476 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.089230 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.047272 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.045008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195387 Printed all double excitations greater than 0.042708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0750 % Double Excitation Contribution : 3.9250 % ||T1||/||T2|| : 4.9475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.953626 | | 5 3 | 2 1 | 58 | | -0.200623 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.052084 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.060420 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.042371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.196036 Printed all double excitations greater than 0.039623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.2670 % Double Excitation Contribution : 63.7330 % ||T1||/||T2|| : 0.7544 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 | | 0.575324 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.591595 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.241738 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.375314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.120444 Printed all double excitations greater than 0.159666 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= 0.266088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.153363 4.173227 2 0.278231 7.571042 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= 0.278231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152838 4.158940 2 0.277681 7.556093 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= 0.277681 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152861 4.159559 2 0.277705 7.556742 Converged root to diff. -0.000024 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.950889288202276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1543 % Double Excitation Contribution : 4.8457 % ||T1||/||T2|| : 4.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.969445 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066384 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.096560 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.052136 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.047175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044026 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0402 % Double Excitation Contribution : 3.9598 % ||T1||/||T2|| : 4.9248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.952025 | | 5 3 | 2 1 | 58 | | -0.206073 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | 3233 | 0.051185 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.059792 | | 5 1 3 1 | 20 25 1 1 | 76 25 | 29832 | 0.041365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.196000 Printed all double excitations greater than 0.039799 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157779 4.293389 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157603 4.288584 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157609 4.288749 Converged root to diff. -0.000006 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.070985826938738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0443 % Double Excitation Contribution : 4.9557 % ||T1||/||T2|| : 4.3794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.968675 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.066641 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | 0.099273 | | 1 1 5 3 | 12 3 2 1 | 155 56 | 9505 | 0.053869 | | 6 2 3 1 | 9 9 1 3 | 49 39 | 48843 | 0.048012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044523 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.567082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1008372201 2.7439203400 2 0.2256679897 6.1407383721 3 0.4971172465 13.5272483931 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.127757237068963 @@ 7 2 -109.002926467495328 @@ 7 3 -108.731477210669794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9105 % Double Excitation Contribution (+/-): 0.1971 % / 0.8923 % ||T1||/||T2|| : 9.5283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.983727 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025491 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.021921 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.030983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198908 Printed all double excitations greater than 0.020876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.1407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0401 % Double Excitation Contribution (+/-): 0.1306 % / 0.8294 % ||T1||/||T2|| : 10.1575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.958459 | | 5 3 | 2 1 | 58 | | -0.223387 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026372 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021516 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.024582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.5314 % Double Excitation Contribution (+/-): 9.1581 % / 71.3105 % ||T1||/||T2|| : 0.4927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.146123 | | 5 3 | 2 1 | 58 | | 0.101924 | | 7 1 | 1 2 | 17 | | 0.384134 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.594468 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.259456 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.523848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.088389 Printed all double excitations greater than 0.179409 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= 0.497117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.105198 2.862574 2 0.229822 6.253780 3 0.502331 13.669124 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= 0.502331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104901 2.854504 2 0.229535 6.245962 3 0.501964 13.659140 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= 0.501964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.104922 2.855063 2 0.229554 6.246491 3 0.501991 13.659873 Converged root to diff. -0.000027 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.726603339155659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8988 % Double Excitation Contribution (+/-): 0.1940 % / 0.9071 % ||T1||/||T2|| : 9.4768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.983435 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.025172 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.022419 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.031886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0411 % Double Excitation Contribution (+/-): 0.1293 % / 0.8296 % ||T1||/||T2|| : 10.1628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.957880 | | 5 3 | 2 1 | 58 | | -0.225650 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.026187 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021543 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.024419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.6599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6166 % Double Excitation Contribution (+/-): 8.4926 % / 68.8908 % ||T1||/||T2|| : 0.5406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.147802 | | 5 3 | 2 1 | 58 | | 0.105644 | | 7 1 | 1 2 | 17 | | 0.421512 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.575616 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (+) 9505 | 0.249840 | | 6 2 3 1 | 9 9 1 3 | 49 39 | (-) 48843 | -0.525009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.095114 Printed all double excitations greater than 0.175936 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= 0.229554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116957 3.182559 2 0.241532 6.572430 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= 0.241532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116543 3.171294 2 0.241110 6.560938 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= 0.241110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.116557 3.171683 2 0.241124 6.561326 Converged root to diff. -0.000014 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.987470139188972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8684 % Double Excitation Contribution (+/-): 0.1849 % / 0.9467 % ||T1||/||T2|| : 9.3473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.982550 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.024190 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.023684 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198865 Printed all double excitations greater than 0.021275 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0450 % Double Excitation Contribution (+/-): 0.1257 % / 0.8293 % ||T1||/||T2|| : 10.1839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.956081 | | 5 3 | 2 1 | 58 | | -0.232281 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 3 5 1 2 | 3 20 | (-) 3233 | -0.025554 | | 5 1 1 3 | 21 14 3 1 | 77 67 | (-) 11297 | -0.021501 | | 5 1 3 1 | 20 25 1 1 | 76 25 | (-) 29832 | 0.023854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019545 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.116557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120476 3.278311 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120366 3.275336 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120369 3.275419 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.108225009234005 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8604 % Double Excitation Contribution (+/-): 0.1817 % / 0.9579 % ||T1||/||T2|| : 9.3140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 33 | | 0.982237 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | (+) 6369 | 0.023835 | | 5 1 1 3 | 11 14 1 1 | 11 67 | (-) 11231 | -0.024042 | | 1 1 5 3 | 12 3 2 1 | 155 56 | (-) 9505 | 0.034739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021350 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.682839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0645262687 1.7558490905 2 0.0901476944 2.4530435467 3 0.6279674786 17.0878643325 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.164068188467212 @@ 8 2 -109.138446762860369 @@ 8 3 -108.600626978580095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8314 % Double Excitation Contribution : 2.1686 % ||T1||/||T2|| : 6.7166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.697080 | | 7 2 | 1 1 | 25 | | -0.697080 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007657 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007657 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006094 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007846 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.005969 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006094 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007846 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.005969 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.009730 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006671 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008809 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006599 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010907 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007223 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006324 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.010164 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010938 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.007511 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.007950 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010938 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011845 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006631 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010907 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007223 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006324 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.007511 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.007950 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010938 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.010164 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010938 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011845 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006631 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008809 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006599 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.009730 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006671 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006170 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021492 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013172 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021492 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013172 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006906 | | 6 3 1 1 | 7 8 2 3 | 23 38 | 16141 | -0.005894 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007683 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006430 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006755 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013407 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006042 | | 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006061 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006042 | | 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006061 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.006773 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.006773 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022148 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022148 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011418 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008670 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011418 | | 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008670 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007472 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.005919 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006170 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021492 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013172 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021492 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013172 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006042 | | 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006061 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006906 | | 7 2 1 1 | 7 8 2 3 | 23 38 | 28909 | 0.005894 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007683 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006430 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006755 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013407 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006042 | | 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006061 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022148 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.006773 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.006773 | | 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008670 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011418 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008670 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022148 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011418 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007472 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.005919 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010907 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007223 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.006628 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010938 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.012939 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008523 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.013860 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008818 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.007018 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006324 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008594 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.019567 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007876 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011845 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006631 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007149 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006732 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.009282 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010938 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006857 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006470 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007189 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006675 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010907 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007223 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.009282 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010938 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.007018 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006324 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.019567 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007876 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011845 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.006628 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010938 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006631 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007149 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.013860 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008594 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006857 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006732 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006470 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.012939 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008523 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008818 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007189 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.005890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.4530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6011 % Double Excitation Contribution : 3.3989 % ||T1||/||T2|| : 5.3312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.693377 | | 7 2 | 1 1 | 25 | | 0.693377 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072511 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.196572 Printed all double excitations greater than 0.036872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.2847 % Double Excitation Contribution : 26.7153 % ||T1||/||T2|| : 1.6563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.600322 | | 7 2 | 2 1 | 26 | | 0.600316 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.180852 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.129586 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.129585 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.180853 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.208031 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.208032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.171213 Printed all double excitations greater than 0.103374 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= 0.627967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.074198 2.019023 2 0.098975 2.693250 3 0.631102 17.173168 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= 0.631102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073686 2.005095 2 0.098507 2.680514 3 0.630931 17.168504 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= 0.630931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.073713 2.005828 2 0.098532 2.681193 3 0.630940 17.168741 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.597654797814045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8028 % Double Excitation Contribution : 2.1972 % ||T1||/||T2|| : 6.6718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.696822 | | 7 2 | 1 1 | 25 | | -0.696822 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.007956 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.007956 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006145 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.007975 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006082 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006145 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.007975 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006082 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.010011 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.006759 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.008999 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.006674 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.010946 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007240 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006346 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.012599 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.005967 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010872 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.009452 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.009296 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.006678 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010872 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.011887 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006641 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.010946 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007240 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006346 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.009452 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.009296 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.006678 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010872 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.012599 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.005967 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010872 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.011887 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006641 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.008999 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.006674 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.010011 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.006759 | | 6 3 1 1 | 2 2 1 2 | 2 17 | 13726 | 0.006189 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021564 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013206 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021564 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013206 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.006934 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007623 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | 0.006353 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006777 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013471 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | 0.006091 | | 2 3 5 1 | 13 2 1 3 | 97 32 | 15531 | 0.006082 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.006091 | | 2 3 5 1 | 11 2 2 3 | 110 32 | 15544 | 0.006082 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.006932 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.006932 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022213 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022213 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011443 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008697 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011443 | | 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008697 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007495 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | 0.005951 | | 7 2 1 1 | 2 2 1 2 | 2 17 | 26494 | -0.006189 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021564 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013206 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021564 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013206 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | -0.006091 | | 7 2 1 1 | 10 3 1 3 | 10 33 | 28326 | -0.006082 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.006934 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007623 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.006353 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006777 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013471 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.006091 | | 3 2 5 1 | 3 2 2 3 | 102 32 | 28304 | 0.006082 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022213 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.006932 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.006932 | | 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008697 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011443 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008697 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022213 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011443 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007495 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | -0.005951 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.010946 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007240 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010872 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013060 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008534 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.014072 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.008855 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | 0.006787 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006346 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008619 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.018675 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | -0.007578 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.011887 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006641 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.007135 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006784 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.007352 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010872 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006876 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006473 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007266 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006679 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.010946 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007240 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.007352 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010872 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.006787 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006346 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.018675 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.007578 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.011887 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010872 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006641 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.007135 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.014072 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008619 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006876 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006784 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006473 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013060 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008534 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.008855 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007266 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197791 Printed all double excitations greater than 0.005929 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5457 % Double Excitation Contribution : 3.4543 % ||T1||/||T2|| : 5.2867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.693039 | | 7 2 | 1 1 | 25 | | 0.693039 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.072468 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.072468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196515 Printed all double excitations greater than 0.037172 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4601 % Double Excitation Contribution : 26.5399 % ||T1||/||T2|| : 1.6637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | 0.600880 | | 7 2 | 2 1 | 26 | | 0.600878 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.181851 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | 0.128946 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.128945 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | 0.181852 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.207223 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.207223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.171418 Printed all double excitations greater than 0.103034 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= 0.098532 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124105 3.377074 2 0.145586 3.961592 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= 0.145586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121386 3.303070 2 0.142999 3.891206 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= 0.142999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121538 3.307218 2 0.143144 3.895144 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= 0.143144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.121530 3.306993 2 0.143136 3.894929 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.085458435191001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4536 % Double Excitation Contribution : 2.5464 % ||T1||/||T2|| : 6.1863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.694557 | | 7 2 | 1 1 | 25 | | -0.694557 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008280 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009589 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008280 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009589 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006516 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008770 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006737 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006516 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008770 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006737 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011478 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007222 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009951 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007054 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011088 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007303 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006446 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025057 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011692 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011729 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010577 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.019323 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.015926 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011762 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010577 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012032 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006662 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011088 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007303 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006446 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.019323 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.015926 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011762 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010577 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025057 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011692 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011729 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010577 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012032 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006662 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009951 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007054 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011478 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007222 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021828 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013348 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021828 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013348 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007067 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007216 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006833 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013763 | | 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.007018 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007715 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007715 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022442 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022442 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011547 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008821 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011547 | | 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008821 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007597 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021828 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013348 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021828 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013348 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007067 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007216 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006833 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013763 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022442 | | 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.007018 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007715 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007715 | | 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008821 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011547 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008821 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022442 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011547 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007597 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011088 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007303 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.008604 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.007861 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010577 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013512 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008514 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015039 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009023 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006446 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008682 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.013570 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012032 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006662 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006994 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006963 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012095 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010577 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006904 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006431 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007581 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006646 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011088 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007303 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012095 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010577 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006446 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.013570 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012032 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.008604 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.007861 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010577 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006662 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006994 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015039 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008682 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006904 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006963 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006431 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013512 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008514 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009023 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007581 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197437 Printed all double excitations greater than 0.006383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0710 % Double Excitation Contribution : 3.9290 % ||T1||/||T2|| : 4.9448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.690385 | | 7 2 | 1 1 | 25 | | 0.690385 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.071228 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.071228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196032 Printed all double excitations greater than 0.039644 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.121530 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122801 3.341574 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.122801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.122730 3.339660 Converged root to diff. 0.000070 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.105864203628371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4404 % Double Excitation Contribution : 2.5596 % ||T1||/||T2|| : 6.1700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.694477 | | 7 2 | 1 1 | 25 | | -0.694477 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | 3945 | 0.008348 | | 5 4 1 1 | 8 8 2 3 | 36 24 | 3946 | -0.009629 | | 5 4 1 1 | 22 8 2 3 | 50 24 | 3960 | -0.008348 | | 5 4 1 1 | 23 8 2 3 | 51 24 | 3961 | 0.009629 | | 7 4 3 1 | 15 4 1 2 | 115 12 | 1985 | -0.006528 | | 7 4 3 1 | 5 8 1 3 | 105 24 | 4015 | -0.008792 | | 7 4 3 1 | 7 8 1 3 | 107 24 | 4017 | 0.006755 | | 1 4 5 1 | 14 4 1 2 | 130 12 | 2000 | 0.006528 | | 1 4 5 1 | 4 8 1 3 | 120 24 | 4030 | 0.008792 | | 1 4 5 1 | 6 8 1 3 | 122 24 | 4032 | -0.006755 | | 5 3 1 2 | 25 12 1 1 | 25 36 | 5975 | -0.011515 | | 5 3 1 2 | 27 12 1 1 | 27 36 | 5977 | 0.007234 | | 5 3 1 2 | 12 12 2 1 | 40 36 | 5990 | 0.009974 | | 5 3 1 2 | 14 12 2 1 | 42 36 | 5992 | -0.007063 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | 0.011090 | | 7 3 3 2 | 11 11 1 1 | 111 35 | 5891 | 0.007304 | | 1 3 5 2 | 2 11 1 1 | 118 35 | 5898 | 0.006449 | | 1 3 5 2 | 9 11 1 1 | 125 35 | 5905 | 0.025371 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | -0.011873 | | 1 3 5 2 | 11 11 1 1 | 127 35 | 5907 | -0.011874 | | 1 3 5 2 | 13 11 1 1 | 129 35 | 5909 | 0.010570 | | 1 3 5 2 | 24 11 1 1 | 140 35 | 5920 | -0.019574 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.016088 | | 1 3 5 2 | 26 11 1 1 | 142 35 | 5922 | 0.011889 | | 1 3 5 2 | 1 11 2 1 | 144 35 | 5924 | 0.010570 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | 0.012033 | | 1 3 5 2 | 21 11 2 1 | 164 35 | 5944 | -0.006662 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | -0.011090 | | 5 2 1 3 | 13 3 2 1 | 41 42 | 7011 | -0.007304 | | 5 2 1 3 | 20 3 2 1 | 48 42 | 7018 | -0.006449 | | 5 2 1 3 | 27 3 2 1 | 55 42 | 7025 | 0.019574 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | -0.016088 | | 5 2 1 3 | 1 3 3 1 | 57 42 | 7027 | -0.011889 | | 5 2 1 3 | 3 3 3 1 | 59 42 | 7029 | -0.010570 | | 5 2 1 3 | 14 3 3 1 | 70 42 | 7040 | -0.025371 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.011873 | | 5 2 1 3 | 16 3 3 1 | 72 42 | 7042 | 0.011874 | | 5 2 1 3 | 18 3 3 1 | 74 42 | 7044 | -0.010570 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | -0.012033 | | 6 2 2 3 | 10 3 1 1 | 94 42 | 7064 | 0.006662 | | 1 2 5 3 | 9 3 1 1 | 125 42 | 7095 | -0.009974 | | 1 2 5 3 | 11 3 1 1 | 127 42 | 7097 | 0.007063 | | 1 2 5 3 | 24 3 1 1 | 140 42 | 7110 | 0.011515 | | 1 2 5 3 | 26 3 1 1 | 142 42 | 7112 | -0.007234 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.021830 | | 6 3 1 1 | 16 2 1 2 | 16 17 | 13740 | 0.013350 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.021830 | | 6 3 1 1 | 14 2 2 2 | 30 17 | 13754 | -0.013350 | | 6 3 1 1 | 13 5 2 3 | 29 35 | 15805 | -0.007069 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.007201 | | 5 3 2 1 | 19 2 1 3 | 67 32 | 15501 | -0.006832 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | -0.013769 | | 5 4 2 2 | 1 3 1 1 | 49 48 | 17307 | 0.007051 | | 5 4 2 2 | 16 3 1 1 | 64 48 | 17322 | -0.007735 | | 5 4 2 2 | 26 3 1 1 | 74 48 | 17332 | 0.007735 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | -0.022443 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | -0.022443 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.011548 | | 5 1 2 3 | 7 25 1 1 | 55 78 | 20733 | -0.008823 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | 0.011548 | | 2 1 5 3 | 11 5 1 1 | 95 58 | 18493 | 0.008823 | | 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.007601 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.021830 | | 7 2 1 1 | 6 2 2 2 | 22 17 | 26514 | -0.013350 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | -0.021830 | | 7 2 1 1 | 11 2 3 2 | 43 17 | 26535 | -0.013350 | | 7 2 1 1 | 13 5 2 3 | 29 35 | 28573 | 0.007069 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | 0.007201 | | 5 2 3 1 | 11 2 1 3 | 67 32 | 28269 | 0.006832 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | 0.013769 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | 0.022443 | | 7 1 1 2 | 1 11 3 1 | 33 56 | 30971 | -0.007051 | | 8 1 2 2 | 2 11 1 1 | 50 56 | 30988 | 0.007735 | | 5 1 3 2 | 19 11 1 1 | 75 56 | 31013 | 0.007735 | | 5 1 3 2 | 23 21 1 1 | 79 66 | 32157 | 0.008823 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.011548 | | 3 1 5 2 | 12 5 2 1 | 111 50 | 30365 | 0.008823 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.022443 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | 0.011548 | | 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | 0.007601 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.011090 | | 8 1 1 1 | 4 3 2 3 | 12 57 | 41480 | -0.007304 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | 0.008946 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | -0.008053 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | -0.010570 | | 8 1 1 1 | 1 6 2 3 | 9 60 | 41693 | -0.013521 | | 8 1 1 1 | 3 6 2 3 | 11 60 | 41695 | 0.008511 | | 8 1 1 1 | 8 6 3 3 | 24 60 | 41708 | -0.015062 | | 8 1 1 1 | 2 9 3 3 | 18 63 | 41918 | 0.009026 | | 7 1 2 1 | 13 3 1 3 | 37 57 | 41505 | 0.006449 | | 7 1 2 1 | 2 6 1 3 | 26 60 | 41710 | 0.008682 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.013424 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | -0.012033 | | 6 1 3 1 | 11 4 1 3 | 51 58 | 41591 | 0.006662 | | 6 1 3 1 | 15 5 1 3 | 55 59 | 41667 | 0.006988 | | 6 1 3 1 | 15 10 1 3 | 55 64 | 42027 | -0.006965 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | -0.012268 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010570 | | 4 1 5 1 | 3 6 2 3 | 67 60 | 41751 | 0.006902 | | 4 1 5 1 | 1 10 1 3 | 57 64 | 42029 | 0.006428 | | 4 1 5 1 | 6 10 2 3 | 70 64 | 42042 | -0.007586 | | 4 1 5 1 | 8 10 2 3 | 72 64 | 42044 | 0.006643 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.011090 | | 8 2 1 2 | 4 13 3 1 | 20 94 | 44152 | -0.007304 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.012268 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010570 | | 6 2 3 2 | 5 13 1 1 | 45 94 | 44177 | 0.006449 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.013424 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | -0.012033 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.008946 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.008053 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.010570 | | 4 2 5 2 | 3 14 1 1 | 59 95 | 44263 | 0.006662 | | 4 2 5 2 | 7 15 1 1 | 63 96 | 44339 | -0.006988 | | 8 3 1 3 | 1 1 3 1 | 17 97 | 44365 | 0.015062 | | 8 3 1 3 | 3 1 3 1 | 19 97 | 44367 | -0.008682 | | 8 3 1 3 | 3 2 1 1 | 3 98 | 44423 | -0.006902 | | 8 3 1 3 | 6 6 1 1 | 6 102 | 44714 | 0.006965 | | 8 3 1 3 | 8 6 1 1 | 8 102 | 44716 | -0.006428 | | 7 3 2 3 | 8 1 1 1 | 32 97 | 44380 | 0.013521 | | 7 3 2 3 | 10 1 1 1 | 34 97 | 44382 | -0.008511 | | 7 3 2 3 | 2 4 1 1 | 26 100 | 44590 | -0.009026 | | 4 3 5 3 | 7 5 1 1 | 63 101 | 44699 | 0.007586 | | 4 3 5 3 | 1 5 2 1 | 65 101 | 44701 | -0.006643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.197424 Printed all double excitations greater than 0.006399 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.685902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0468468279 1.2747670341 2 0.0773538165 2.1049044221 3 0.5957271758 16.2105610650 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.181747629275350 @@ 8 2 -109.151240640668348 @@ 8 3 -108.632867281413638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3689 % Double Excitation Contribution (+/-): 0.1170 % / 0.5141 % ||T1||/||T2|| : 12.5483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.700366 | | 7 2 | 1 1 | 25 | | 0.700366 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005330 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005210 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003238 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005330 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005210 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003238 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003487 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005181 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003230 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003742 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003487 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005181 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003230 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003742 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005375 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003669 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.009643 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004438 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.004654 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.007137 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.009643 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.004054 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004438 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003762 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.004654 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005375 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003669 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011409 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006803 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006087 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003755 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003480 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003655 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003740 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003258 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006918 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003187 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003811 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003210 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.008213 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013355 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003287 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005129 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003662 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003494 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.004214 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005414 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003438 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011410 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005768 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004444 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003906 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006087 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003755 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011409 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006803 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003187 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003480 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003655 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003740 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003258 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006918 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003811 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003210 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011410 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005129 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003662 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003438 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003494 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005768 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004444 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.008213 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013355 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003287 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.004214 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005414 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003906 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005638 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005637 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003753 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005748 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003865 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007057 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004631 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004297 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.007253 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003584 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006184 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003356 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003681 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.008630 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003584 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003836 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003447 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005638 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005637 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003753 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.008630 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.007253 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003584 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006184 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.007137 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.004054 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003762 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005748 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003356 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003681 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007057 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004297 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003584 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003865 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004631 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003836 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199368 Printed all double excitations greater than 0.003178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.1049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9210 % Double Excitation Contribution (+/-): 0.1318 % / 0.9473 % ||T1||/||T2|| : 9.5748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.700220 | | 7 2 | 1 1 | 25 | | -0.700220 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037438 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.198918 Printed all double excitations greater than 0.020775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.2106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2609 % Double Excitation Contribution (+/-): 0.8440 % / 95.8951 % ||T1||/||T2|| : 0.1836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | -0.076604 | | 7 2 | 2 1 | 26 | | -0.076604 | | 8 1 | 1 3 | 17 | | -0.128620 | | 8 1 | 2 3 | 18 | | 0.037628 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.670272 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.670272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.036116 Printed all double excitations greater than 0.196712 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= 0.595727 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.056313 1.532367 2 0.086833 2.362859 3 0.601940 16.379609 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= 0.601940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055735 1.516628 2 0.086249 2.346951 3 0.601533 16.368541 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= 0.601533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.055771 1.517614 2 0.086286 2.347949 3 0.601559 16.369249 Converged root to diff. -0.000026 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.627035620518171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.5176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3663 % Double Excitation Contribution (+/-): 0.1134 % / 0.5203 % ||T1||/||T2|| : 12.5220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.700115 | | 7 2 | 1 1 | 25 | | 0.700115 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.005600 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005380 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003396 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.005600 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005380 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003396 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003539 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005271 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003287 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.003804 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003539 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005271 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003287 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.003804 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005446 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003693 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.010424 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.004956 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.005048 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.006737 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.010424 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003909 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.004956 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.003632 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.005048 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005446 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003693 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011420 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006815 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006103 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003766 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003490 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003617 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003755 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003263 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006948 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003198 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003853 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003241 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.007630 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013438 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003309 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005242 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003732 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003504 | | 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.003972 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005418 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003447 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011416 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005774 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004454 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003924 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006103 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003766 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011420 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006815 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003198 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003490 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003617 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003755 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003263 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006948 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003853 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003241 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011416 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005242 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003732 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003447 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003504 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005774 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004454 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.007630 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013438 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003309 | | 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | -0.003972 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005418 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003924 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005650 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005651 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003760 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005729 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003891 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007086 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004648 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004281 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.006723 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.003413 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006196 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003358 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003665 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.007745 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003582 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003853 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003443 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005650 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005651 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003760 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.007745 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.006723 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.003413 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006196 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.006737 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003909 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.003632 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005729 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003358 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003665 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007086 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004281 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003582 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003891 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004648 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003853 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.199365 Printed all double excitations greater than 0.003184 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9174 % Double Excitation Contribution (+/-): 0.1284 % / 0.9543 % ||T1||/||T2|| : 9.5586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.699991 | | 7 2 | 1 1 | 25 | | -0.699991 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.037208 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.037208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198914 Printed all double excitations greater than 0.020810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4409 % Double Excitation Contribution (+/-): 0.8413 % / 95.7178 % ||T1||/||T2|| : 0.1888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 42 | | -0.080307 | | 7 2 | 2 1 | 26 | | -0.080307 | | 8 1 | 1 3 | 17 | | -0.130621 | | 8 1 | 2 3 | 18 | | 0.037853 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.669106 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.669106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.037099 Printed all double excitations greater than 0.196529 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= 0.086286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084733 2.305697 2 0.116332 3.165548 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= 0.116332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083677 2.276956 2 0.115202 3.134819 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= 0.115202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.083716 2.278026 2 0.115244 3.135947 Converged root to diff. -0.000041 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.113350517812620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3489 % Double Excitation Contribution (+/-): 0.1032 % / 0.5480 % ||T1||/||T2|| : 12.3523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.699161 | | 7 2 | 1 1 | 25 | | 0.699161 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006484 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005917 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003906 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006484 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005917 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003906 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003750 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005578 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003488 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004010 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003750 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005578 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003488 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004010 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005613 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003748 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004543 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004118 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012643 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006430 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006186 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005402 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012643 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003446 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006430 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006186 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004543 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004118 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005613 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003748 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011383 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006836 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006133 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003796 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003513 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003463 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003790 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003259 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007024 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003232 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003953 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003330 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005657 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013547 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003346 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003238 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005588 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003922 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003528 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005406 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003463 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011363 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005775 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004475 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003965 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006133 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003796 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011383 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006836 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003232 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003513 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003463 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003790 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003259 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007024 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003953 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003330 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011363 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005588 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003238 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003922 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003463 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003528 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005775 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004475 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005657 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013547 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003346 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005406 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003965 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005661 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005665 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003776 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003785 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005684 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003914 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007074 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004685 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004190 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004953 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006198 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003356 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003583 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.005006 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003542 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003855 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003401 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005661 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005665 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003776 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.005006 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004953 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006198 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005402 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003785 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003446 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005684 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003356 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003583 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007074 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004190 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003542 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003914 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004685 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003855 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.003228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9059 % Double Excitation Contribution (+/-): 0.1184 % / 0.9757 % ||T1||/||T2|| : 9.5078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.699133 | | 7 2 | 1 1 | 25 | | -0.699133 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.035947 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.035947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020920 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.083716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084822 2.308137 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.084822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.084786 2.307136 Converged root to diff. 0.000037 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.143808764894317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.3071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3481 % Double Excitation Contribution (+/-): 0.1028 % / 0.5491 % ||T1||/||T2|| : 12.3447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.699119 | | 7 2 | 1 1 | 25 | | 0.699119 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 7 8 2 3 | 35 24 | (-) 3945 | -0.006517 | | 5 4 1 1 | 8 8 2 3 | 36 24 | (-) 3946 | 0.005939 | | 5 4 1 1 | 9 8 2 3 | 37 24 | (-) 3947 | 0.003926 | | 5 4 1 1 | 22 8 2 3 | 50 24 | (-) 3960 | -0.006517 | | 5 4 1 1 | 23 8 2 3 | 51 24 | (-) 3961 | 0.005939 | | 5 4 1 1 | 24 8 2 3 | 52 24 | (-) 3962 | 0.003926 | | 7 4 3 1 | 15 4 1 2 | 115 12 | (-) 1985 | 0.003758 | | 7 4 3 1 | 5 8 1 3 | 105 24 | (-) 4015 | 0.005589 | | 7 4 3 1 | 6 8 1 3 | 106 24 | (-) 4016 | -0.003496 | | 7 4 3 1 | 7 8 1 3 | 107 24 | (-) 4017 | -0.004018 | | 1 4 5 1 | 14 4 1 2 | 130 12 | (-) 2000 | 0.003758 | | 1 4 5 1 | 4 8 1 3 | 120 24 | (-) 4030 | 0.005589 | | 1 4 5 1 | 5 8 1 3 | 121 24 | (-) 4031 | -0.003496 | | 1 4 5 1 | 6 8 1 3 | 122 24 | (-) 4032 | -0.004018 | | 5 3 1 2 | 12 12 2 1 | 40 36 | (-) 5990 | 0.005614 | | 5 3 1 2 | 14 12 2 1 | 42 36 | (-) 5992 | -0.003748 | | 1 3 5 2 | 9 11 1 1 | 125 35 | (-) 5905 | -0.004634 | | 1 3 5 2 | 10 11 1 1 | 126 35 | (-) 5906 | 0.004182 | | 1 3 5 2 | 24 11 1 1 | 140 35 | (-) 5920 | -0.012716 | | 1 3 5 2 | 25 11 1 1 | 141 35 | (-) 5921 | 0.006484 | | 1 3 5 2 | 26 11 1 1 | 142 35 | (-) 5922 | 0.006228 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.005352 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (-) 7025 | -0.012716 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.003426 | | 5 2 1 3 | 28 3 2 1 | 56 42 | (-) 7026 | 0.006484 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (-) 7027 | 0.006228 | | 5 2 1 3 | 14 3 3 1 | 70 42 | (-) 7040 | -0.004634 | | 5 2 1 3 | 15 3 3 1 | 71 42 | (-) 7041 | 0.004182 | | 1 2 5 3 | 9 3 1 1 | 125 42 | (-) 7095 | 0.005614 | | 1 2 5 3 | 11 3 1 1 | 127 42 | (-) 7097 | -0.003748 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.011379 | | 6 3 1 1 | 16 2 1 2 | 16 17 | (-) 13740 | -0.006836 | | 6 3 1 1 | 10 2 2 2 | 26 17 | (-) 13750 | -0.006133 | | 6 3 1 1 | 13 2 2 2 | 29 17 | (-) 13753 | -0.003796 | | 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.003514 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.003459 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (+) 15501 | 0.003790 | | 5 3 2 1 | 19 2 1 3 | 67 32 | (-) 15501 | 0.003257 | | 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.007026 | | 2 3 5 1 | 13 2 1 3 | 97 32 | (-) 15531 | -0.003234 | | 2 3 5 1 | 5 2 2 3 | 104 32 | (-) 15538 | 0.003954 | | 2 3 5 1 | 9 2 2 3 | 108 32 | (-) 15542 | -0.003333 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.005581 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (-) 17373 | -0.013539 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | 0.003344 | | 6 4 1 2 | 16 4 3 1 | 48 49 | (+) 17420 | 0.003240 | | 5 4 2 2 | 2 3 1 1 | 50 48 | (+) 17308 | -0.005601 | | 5 4 2 2 | 26 3 1 1 | 74 48 | (-) 17332 | 0.003925 | | 5 4 2 2 | 10 6 1 1 | 58 51 | (-) 17658 | -0.003529 | | 2 4 5 2 | 10 6 2 1 | 109 51 | (+) 17709 | 0.005404 | | 6 1 1 3 | 2 23 2 1 | 18 76 | (-) 20468 | -0.003464 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.011358 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | -0.005775 | | 5 1 2 3 | 7 25 1 1 | 55 78 | (-) 20733 | 0.004476 | | 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | 0.003967 | | 7 2 1 1 | 2 2 2 2 | 18 17 | (-) 26510 | -0.006133 | | 7 2 1 1 | 5 2 2 2 | 21 17 | (-) 26513 | -0.003796 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.011379 | | 7 2 1 1 | 11 2 3 2 | 43 17 | (-) 26535 | -0.006836 | | 7 2 1 1 | 10 3 1 3 | 10 33 | (-) 28326 | -0.003234 | | 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.003514 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.003459 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (+) 28269 | 0.003790 | | 5 2 3 1 | 11 2 1 3 | 67 32 | (-) 28269 | 0.003257 | | 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.007026 | | 3 2 5 1 | 12 2 1 3 | 96 32 | (-) 28298 | 0.003954 | | 3 2 5 1 | 1 2 2 3 | 100 32 | (-) 28302 | -0.003333 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.011358 | | 7 1 1 2 | 2 11 3 1 | 34 56 | (+) 30972 | -0.005601 | | 7 1 1 2 | 16 12 2 1 | 32 57 | (+) 31084 | 0.003240 | | 8 1 2 2 | 2 11 1 1 | 50 56 | (-) 30988 | -0.003925 | | 5 1 3 2 | 10 3 1 1 | 66 48 | (-) 30092 | 0.003464 | | 5 1 3 2 | 13 14 1 1 | 69 59 | (-) 31349 | 0.003529 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | -0.005775 | | 3 1 5 2 | 12 5 2 1 | 111 50 | (-) 30365 | 0.004476 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | 0.005581 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (-) 31037 | -0.013539 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | 0.003344 | | 3 1 5 2 | 9 14 1 1 | 93 59 | (+) 31373 | -0.005404 | | 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.003967 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (+) 41474 | -0.005660 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | -0.005664 | | 8 1 1 1 | 4 3 2 3 | 12 57 | (-) 41480 | -0.003776 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.003891 | | 8 1 1 1 | 5 4 1 3 | 5 58 | (-) 41545 | -0.005683 | | 8 1 1 1 | 1 6 2 3 | 9 60 | (-) 41693 | -0.003911 | | 8 1 1 1 | 8 6 3 3 | 24 60 | (-) 41708 | -0.007067 | | 8 1 1 1 | 2 9 3 3 | 18 63 | (-) 41918 | 0.004686 | | 7 1 2 1 | 2 6 1 3 | 26 60 | (-) 41710 | 0.004184 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.004888 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.006197 | | 6 1 3 1 | 11 4 1 3 | 51 58 | (-) 41591 | 0.003356 | | 6 1 3 1 | 15 5 1 3 | 55 59 | (-) 41667 | 0.003579 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.004898 | | 4 1 5 1 | 3 6 2 3 | 67 60 | (-) 41751 | 0.003538 | | 4 1 5 1 | 6 10 2 3 | 70 64 | (-) 42042 | -0.003851 | | 4 1 5 1 | 8 10 2 3 | 72 64 | (-) 42044 | 0.003397 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (+) 44146 | 0.005660 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | 0.005664 | | 8 2 1 2 | 4 13 3 1 | 20 94 | (-) 44152 | 0.003776 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | -0.004898 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | 0.004888 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.006197 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | 0.005352 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.003891 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | -0.003426 | | 4 2 5 2 | 6 13 2 1 | 70 94 | (-) 44202 | -0.005683 | | 4 2 5 2 | 3 14 1 1 | 59 95 | (-) 44263 | -0.003356 | | 4 2 5 2 | 7 15 1 1 | 63 96 | (-) 44339 | 0.003579 | | 8 3 1 3 | 1 1 3 1 | 17 97 | (-) 44365 | -0.007067 | | 8 3 1 3 | 3 1 3 1 | 19 97 | (-) 44367 | 0.004184 | | 8 3 1 3 | 3 2 1 1 | 3 98 | (-) 44423 | 0.003538 | | 7 3 2 3 | 8 1 1 1 | 32 97 | (-) 44380 | -0.003911 | | 7 3 2 3 | 2 4 1 1 | 26 100 | (-) 44590 | 0.004686 | | 4 3 5 3 | 7 5 1 1 | 63 101 | (-) 44699 | -0.003851 | | 4 3 5 3 | 1 5 2 1 | 65 101 | (-) 44701 | 0.003397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.199347 Printed all double excitations greater than 0.003230 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.5591567226 Total MP2 energy: -109.3047679963 Total CC2 energy: -109.3700319816 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5420086 | 14.74880 | 118957.142 | 90.75 | | ^1Ag | 2 | 0.5773737 | 15.71114 | 126718.886 | 80.84 | | ^1Ag | 3 | 0.6151387 | 16.73877 | 135007.331 | 68.79 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5168418 | 14.06398 | 113433.659 | 95.81 | | ^3Ag | 2 | 0.5437873 | 14.79720 | 119347.513 | 95.59 | | ^3Ag | 3 | 0.6199064 | 16.86851 | 136053.722 | 93.32 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4454162 | 12.12039 | 97757.547 | 74.86 | | ^1B3u | 2 | 0.5788835 | 15.75222 | 127050.246 | 94.40 | | ^1B3u | 3 | 0.6307102 | 17.16250 | 138424.880 | 90.60 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3977288 | 10.82275 | 87291.388 | 94.08 | | ^3B3u | 2 | 0.5626754 | 15.31118 | 123492.980 | 98.22 | | ^3B3u | 3 | 0.6180273 | 16.81738 | 135641.315 | 95.58 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4454162 | 12.12039 | 97757.547 | 74.86 | | ^1B2u | 2 | 0.5788835 | 15.75222 | 127050.246 | 94.40 | | ^1B2u | 3 | 0.6307102 | 17.16250 | 138424.880 | 90.60 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3977288 | 10.82275 | 87291.388 | 94.08 | | ^3B2u | 2 | 0.5626754 | 15.31118 | 123492.980 | 98.22 | | ^3B2u | 3 | 0.6180273 | 16.81738 | 135641.315 | 95.58 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6237372 | 16.97275 | 136894.498 | 69.96 | | ^1B1g | 2 | 0.6319359 | 17.19585 | 138693.888 | 71.54 | | ^1B1g | 3 | 0.8146252 | 22.16708 | 178789.573 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6273454 | 17.07094 | 137686.409 | 91.78 | | ^3B1g | 2 | 0.6311423 | 17.17425 | 138519.715 | 90.17 | | ^3B1g | 3 | 0.8151325 | 22.18088 | 178900.901 | 0.66 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2885292 | 7.85128 | 63324.829 | 96.50 | | ^1B1u | 2 | 0.3418754 | 9.30290 | 75032.970 | 95.31 | | ^1B1u | 3 | 0.4617287 | 12.56428 | 101337.739 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1649713 | 4.48910 | 36207.008 | 99.21 | | ^3B1u | 2 | 0.2139577 | 5.82209 | 46958.289 | 99.17 | | ^3B1u | 3 | 0.3319719 | 9.03341 | 72859.403 | 98.45 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2473797 | 6.73154 | 54293.575 | 93.28 | | ^1B2g | 2 | 0.4127487 | 11.23146 | 90587.858 | 96.86 | | ^1B2g | 3 | 0.6384836 | 17.37402 | 140130.950 | 85.53 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2137133 | 5.81544 | 46904.656 | 98.13 | | ^3B2g | 2 | 0.3707320 | 10.08813 | 81366.268 | 99.10 | | ^3B2g | 3 | 0.6308234 | 17.16558 | 138449.723 | 95.51 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2473797 | 6.73154 | 54293.575 | 93.28 | | ^1B3g | 2 | 0.4127487 | 11.23146 | 90587.858 | 96.86 | | ^1B3g | 3 | 0.6384836 | 17.37402 | 140130.950 | 85.53 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2137133 | 5.81544 | 46904.656 | 98.13 | | ^3B3g | 2 | 0.3707320 | 10.08813 | 81366.268 | 99.10 | | ^3B3g | 3 | 0.6308234 | 17.16558 | 138449.723 | 95.51 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2571120 | 6.99637 | 56429.567 | 97.09 | | ^1Au | 2 | 0.2885293 | 7.85128 | 63324.858 | 96.50 | | ^1Au | 3 | 0.7508670 | 20.43213 | 164796.266 | 91.73 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2139561 | 5.82204 | 46957.937 | 99.17 | | ^3Au | 2 | 0.2538889 | 6.90867 | 55722.174 | 98.91 | | ^3Au | 3 | 0.7487693 | 20.37505 | 164335.873 | 97.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8280233550 2 ^1Ag -108.7926582480 3 ^1Ag -108.7548933157 1 ^3Ag -108.8531901972 2 ^3Ag -108.8262446978 3 ^3Ag -108.7501256038 1 ^1B3u -108.9246158191 2 ^1B3u -108.7911484605 3 ^1B3u -108.7393218130 1 ^3B3u -108.9723031477 2 ^3B3u -108.8073565596 3 ^3B3u -108.7520046703 1 ^1B2u -108.9246158191 2 ^1B2u -108.7911484605 3 ^1B2u -108.7393218130 1 ^3B2u -108.9723031477 2 ^3B2u -108.8073565596 3 ^3B2u -108.7520046703 1 ^1B1g -108.7462947501 2 ^1B1g -108.7380961254 3 ^1B1g -108.5554067388 1 ^3B1g -108.7426865362 2 ^3B1g -108.7388897139 3 ^3B1g -108.5548994924 1 ^1B1u -109.0815028267 2 ^1B1u -109.0281566133 3 ^1B1u -108.9083032647 1 ^3B1u -109.2050607138 2 ^3B1u -109.1560742704 3 ^3B1u -109.0380601130 1 ^1B2g -109.1226522509 2 ^1B2g -108.9572833286 3 ^1B2g -108.7315483885 1 ^3B2g -109.1563186419 2 ^3B2g -108.9992999844 3 ^3B2g -108.7392086216 1 ^1B3g -109.1226522509 2 ^1B3g -108.9572833286 3 ^1B3g -108.7315483885 1 ^3B3g -109.1563186419 2 ^3B3g -108.9992999844 3 ^3B3g -108.7392086216 1 ^1Au -109.1129199544 2 ^1Au -109.0815026949 3 ^1Au -108.6191649402 1 ^3Au -109.1560758740 2 ^3Au -109.1161430740 3 ^3Au -108.6212626442 Total SCF energy: -108.5591567226 Total RSTAR energy: -109.3700319816 Total CCSD energy: -109.1597668651 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2412230 | 6.56401 | 52942.323 | 1.19 | | ^1Ag | 2 | 0.3042167 | 8.27816 | 66767.856 | 0.04 | | ^1Ag | 3 | 0.3694381 | 10.05292 | 81082.284 | 8.13 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.4254099 | 11.57599 | 93366.675 | 13.35 | | ^3Ag | 2 | 0.4316245 | 11.74510 | 94730.633 | 1.67 | | ^3Ag | 3 | 0.5176842 | 14.08690 | 113618.552 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3449349 | 9.38616 | 75704.455 | 17.96 | | ^1B3u | 2 | 0.4378496 | 11.91450 | 96096.890 | 9.78 | | ^1B3u | 3 | 0.4647005 | 12.64514 | 101989.972 | 37.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3106646 | 8.45361 | 68183.005 | 2.52 | | ^3B3u | 2 | 0.3553930 | 9.67074 | 77999.751 | 65.98 | | ^3B3u | 3 | 0.3985090 | 10.84398 | 87462.612 | 77.71 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3449349 | 9.38616 | 75704.455 | 17.96 | | ^1B2u | 2 | 0.4378496 | 11.91450 | 96096.890 | 9.78 | | ^1B2u | 3 | 0.4647005 | 12.64514 | 101989.972 | 37.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3106646 | 8.45361 | 68183.005 | 2.52 | | ^3B2u | 2 | 0.3553930 | 9.67074 | 77999.751 | 65.98 | | ^3B2u | 3 | 0.3985090 | 10.84398 | 87462.612 | 77.71 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3042167 | 8.27816 | 66767.845 | 0.03 | | ^1B1g | 2 | 0.3694395 | 10.05296 | 81082.596 | 4.61 | | ^1B1g | 3 | 0.3818061 | 10.38947 | 83796.749 | 0.02 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2411160 | 6.56110 | 52918.836 | 0.25 | | ^3B1g | 2 | 0.3016369 | 8.20796 | 66201.645 | 0.93 | | ^3B1g | 3 | 0.3950316 | 10.74936 | 86699.411 | 10.44 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1756093 | 4.77857 | 38541.795 | 94.59 | | ^1B1u | 2 | 0.2663418 | 7.24753 | 58455.270 | 94.96 | | ^1B1u | 3 | 0.5307280 | 14.44184 | 116481.340 | 93.30 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0161450 | 0.43933 | 3543.429 | 99.43 | | ^3B1u | 2 | 0.0930802 | 2.53284 | 20428.740 | 99.28 | | ^3B1u | 3 | 0.2541070 | 6.91460 | 55770.032 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1756042 | 4.77843 | 38540.666 | 94.64 | | ^1B2g | 2 | 0.3052850 | 8.30723 | 67002.315 | 95.86 | | ^1B2g | 3 | 0.5553796 | 15.11265 | 121891.739 | 57.30 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1308548 | 3.56074 | 28719.316 | 98.84 | | ^3B2g | 2 | 0.2585207 | 7.03471 | 56738.728 | 99.05 | | ^3B2g | 3 | 0.5670821 | 15.43109 | 124460.126 | 89.77 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1756042 | 4.77843 | 38540.666 | 94.64 | | ^1B3g | 2 | 0.3052850 | 8.30723 | 67002.315 | 95.86 | | ^1B3g | 3 | 0.5553796 | 15.11265 | 121891.739 | 57.30 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1308548 | 3.56074 | 28719.316 | 98.84 | | ^3B3g | 2 | 0.2585207 | 7.03471 | 56738.728 | 99.05 | | ^3B3g | 3 | 0.5670821 | 15.43109 | 124460.126 | 89.77 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1518335 | 4.13160 | 33323.600 | 96.28 | | ^1Au | 2 | 0.1756097 | 4.77858 | 38541.864 | 94.59 | | ^1Au | 3 | 0.6828392 | 18.58100 | 149865.882 | 82.64 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0930802 | 2.53284 | 20428.734 | 99.28 | | ^3Au | 2 | 0.1338787 | 3.64302 | 29382.974 | 98.84 | | ^3Au | 3 | 0.6859020 | 18.66434 | 150538.092 | 94.94 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9185438881 2 ^1Ag -108.8555501271 3 ^1Ag -108.7903287908 1 ^3Ag -108.7343569862 2 ^3Ag -108.7281423368 3 ^3Ag -108.6420826451 1 ^1B3u -108.8148319862 2 ^1B3u -108.7219172154 3 ^1B3u -108.6950663574 1 ^3B3u -108.8491022332 2 ^3B3u -108.8043738448 3 ^3B3u -108.7612578798 1 ^1B2u -108.8148319862 2 ^1B2u -108.7219172154 3 ^1B2u -108.6950663574 1 ^3B2u -108.8491022332 2 ^3B2u -108.8043738448 3 ^3B2u -108.7612578798 1 ^1B1g -108.8555501749 2 ^1B1g -108.7903273714 3 ^1B1g -108.7779607816 1 ^3B1g -108.9186509066 2 ^3B1g -108.8581299712 3 ^3B1g -108.7647352802 1 ^1B1u -108.9841575254 2 ^1B1u -108.8934250566 3 ^1B1u -108.6290388257 1 ^3B1u -109.1436218166 2 ^3B1u -109.0666866756 3 ^3B1u -108.9056599005 1 ^1B2g -108.9841626670 2 ^1B2g -108.8544818511 3 ^1B2g -108.6043872333 1 ^3B2g -109.0289120308 2 ^3B2g -108.9012461981 3 ^3B2g -108.5926848013 1 ^1B3g -108.9841626670 2 ^1B3g -108.8544818511 3 ^1B3g -108.6043872333 1 ^3B3g -109.0289120308 2 ^3B3g -108.9012461981 3 ^3B3g -108.5926848013 1 ^1Au -109.0079333694 2 ^1Au -108.9841572121 3 ^1Au -108.4769276572 1 ^3Au -109.0666867022 2 ^3Au -109.0258881818 3 ^3Au -108.4738648416 Total SCF energy: -108.5591567226 Total RSTAR energy: -109.1597668651 Total CC3 energy: -109.2285944572 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.1751589 | 4.76632 | 38442.931 | 0.89 | | ^1Ag | 2 | 0.2463235 | 6.70280 | 54061.748 | 0.04 | | ^1Ag | 3 | 0.2979411 | 8.10739 | 65390.508 | 2.11 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.3310813 | 9.00918 | 72663.940 | 5.55 | | ^3Ag | 2 | 0.3470520 | 9.44377 | 76169.120 | 1.38 | | ^3Ag | 3 | 0.4866873 | 13.24343 | 106815.509 | 96.04 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.2621313 | 7.13296 | 57531.173 | 7.17 | | ^1B3u | 2 | 0.3517407 | 9.57135 | 77198.164 | 1.15 | | ^1B3u | 3 | 0.3984572 | 10.84257 | 87451.237 | 7.46 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2236756 | 6.08652 | 49091.124 | 2.19 | | ^3B3u | 2 | 0.2725220 | 7.41570 | 59811.664 | 14.34 | | ^3B3u | 3 | 0.3311982 | 9.01236 | 72689.593 | 2.81 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.2621313 | 7.13296 | 57531.173 | 7.17 | | ^1B2u | 2 | 0.3517407 | 9.57135 | 77198.164 | 1.15 | | ^1B2u | 3 | 0.3984572 | 10.84257 | 87451.237 | 7.46 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2236756 | 6.08652 | 49091.124 | 2.19 | | ^3B2u | 2 | 0.2725220 | 7.41570 | 59811.664 | 14.34 | | ^3B2u | 3 | 0.3311982 | 9.01236 | 72689.593 | 2.81 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2463235 | 6.70280 | 54061.752 | 0.03 | | ^1B1g | 2 | 0.2979335 | 8.10718 | 65388.850 | 1.15 | | ^1B1g | 3 | 0.3093708 | 8.41841 | 67899.049 | 0.95 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1789748 | 4.87015 | 39280.425 | 0.25 | | ^3B1g | 2 | 0.2302447 | 6.26528 | 50532.874 | 0.76 | | ^3B1g | 3 | 0.3266033 | 8.88733 | 71681.146 | 3.40 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1431402 | 3.89504 | 31415.645 | 96.07 | | ^1B1u | 2 | 0.1749899 | 4.76172 | 38405.840 | 96.40 | | ^1B1u | 3 | 0.3965065 | 10.78949 | 87023.117 | 92.49 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0289710 | 0.78834 | 6358.410 | 99.35 | | ^3B1u | 2 | 0.0847893 | 2.30723 | 18609.104 | 99.35 | | ^3B1u | 3 | 0.2438294 | 6.63494 | 53514.367 | 98.93 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1576086 | 4.28875 | 34591.096 | 95.04 | | ^1B2g | 2 | 0.2777052 | 7.55674 | 60949.239 | 96.04 | | ^1B2g | 3 | 0.4896347 | 13.32364 | 107462.390 | 36.27 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1203694 | 3.27542 | 26418.040 | 98.86 | | ^3B2g | 2 | 0.2411243 | 6.56133 | 52920.670 | 99.05 | | ^3B2g | 3 | 0.5019911 | 13.65987 | 110174.315 | 22.62 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1576086 | 4.28875 | 34591.096 | 95.04 | | ^1B3g | 2 | 0.2777052 | 7.55674 | 60949.239 | 96.04 | | ^1B3g | 3 | 0.4896347 | 13.32364 | 107462.390 | 36.27 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1203694 | 3.27542 | 26418.040 | 98.86 | | ^3B3g | 2 | 0.2411243 | 6.56133 | 52920.670 | 99.05 | | ^3B3g | 3 | 0.5019911 | 13.65987 | 110174.315 | 22.62 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1227303 | 3.33966 | 26936.177 | 97.44 | | ^1Au | 2 | 0.1431360 | 3.89493 | 31414.725 | 96.07 | | ^1Au | 3 | 0.6309397 | 17.16874 | 138475.248 | 73.46 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.0847857 | 2.30714 | 18608.308 | 99.35 | | ^3Au | 2 | 0.1152439 | 3.13595 | 25293.121 | 98.91 | | ^3Au | 3 | 0.6015588 | 16.36925 | 132026.903 | 3.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -109.0534355720 2 ^1Ag -108.9822710069 3 ^1Ag -108.9306533777 1 ^3Ag -108.8975131828 2 ^3Ag -108.8815424083 3 ^3Ag -108.7419071841 1 ^1B3u -108.9664631409 2 ^1B3u -108.8768537393 3 ^1B3u -108.8301372998 1 ^3B3u -109.0049188368 2 ^3B3u -108.9560724603 3 ^3B3u -108.8973962989 1 ^1B2u -108.9664631409 2 ^1B2u -108.8768537393 3 ^1B2u -108.8301372998 1 ^3B2u -109.0049188368 2 ^3B2u -108.9560724603 3 ^3B2u -108.8973962989 1 ^1B1g -108.9822709876 2 ^1B1g -108.9306609321 3 ^1B1g -108.9192236239 1 ^3B1g -109.0496196700 2 ^3B1g -108.9983497376 3 ^3B1g -108.9019911195 1 ^1B1u -109.0854542432 2 ^1B1u -109.0536045752 3 ^1B1u -108.8320879565 1 ^3B1u -109.1996234084 2 ^3B1u -109.1438051414 3 ^3B1u -108.9847650565 1 ^1B2g -109.0709858269 2 ^1B2g -108.9508892882 3 ^1B2g -108.7389597765 1 ^3B2g -109.1082250092 2 ^3B2g -108.9874701392 3 ^3B2g -108.7266033392 1 ^1B3g -109.0709858269 2 ^1B3g -108.9508892882 3 ^1B3g -108.7389597765 1 ^3B3g -109.1082250092 2 ^3B3g -108.9874701392 3 ^3B3g -108.7266033392 1 ^1Au -109.1058642036 2 ^1Au -109.0854584352 3 ^1Au -108.5976547978 1 ^3Au -109.1438087649 2 ^3Au -109.1133505178 3 ^3Au -108.6270356205 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 144348.549 37529.051 Date and time (Linux) : Sat Jan 25 00:21:14 2020 Host name : nazare121 .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 40 hours 5 minutes 53 seconds Total wall time used in DALTON: 10 hours 25 minutes 30 seconds Date and time (Linux) : Sat Jan 25 00:21:14 2020 Host name : nazare121