************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Sat Jan 25 09:25:21 2020 Host name : nazare054.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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 1.45000000 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 1.4500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000 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: 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.488899 0.000000 1.000000 0.000000 IC 16.488899 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30649.65 MHz ( 1.022362 cm-1) @ Nuclear repulsion energy : 16.896551724138 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N s 7 + 8 5 N s 9 + 10 6 N pz 15 - 16 7 N pz 21 - 22 8 N pz 27 - 28 9 N pz 33 - 34 10 N dxx 35 + 36 11 N dyy 41 + 42 12 N dzz 45 + 46 13 N dxx 47 + 48 14 N dyy 53 + 54 15 N dzz 57 + 58 16 N dxx 59 + 60 17 N dyy 65 + 66 18 N dzz 69 + 70 19 N fxxz 75 - 76 20 N fyyz 85 - 86 21 N fzzz 89 - 90 22 N fxxz 95 - 96 23 N fyyz 105 - 106 24 N fzzz 109 - 110 25 N g500 111 + 112 26 N g500 117 + 118 27 N g500 121 + 122 28 N g500 131 + 132 29 N g500 135 + 136 30 N g500 139 + 140 Symmetry B3u( 2) 31 N px 11 + 12 32 N px 17 + 18 33 N px 23 + 24 34 N px 29 + 30 35 N dxz 39 - 40 36 N dxz 51 - 52 37 N dxz 63 - 64 38 N fxxx 71 + 72 39 N fxyy 77 + 78 40 N fxzz 81 + 82 41 N fxxx 91 + 92 42 N fxyy 97 + 98 43 N fxzz 101 + 102 44 N g500 115 - 116 45 N g500 125 - 126 46 N g500 129 - 130 Symmetry B2u( 3) 47 N py 13 + 14 48 N py 19 + 20 49 N py 25 + 26 50 N py 31 + 32 51 N dyz 43 - 44 52 N dyz 55 - 56 53 N dyz 67 - 68 54 N fxxy 73 + 74 55 N fyyy 83 + 84 56 N fyzz 87 + 88 57 N fxxy 93 + 94 58 N fyyy 103 + 104 59 N fyzz 107 + 108 60 N g500 119 - 120 61 N g500 133 - 134 62 N g500 137 - 138 Symmetry B1g( 4) 63 N dxy 37 + 38 64 N dxy 49 + 50 65 N dxy 61 + 62 66 N fxyz 79 - 80 67 N fxyz 99 - 100 68 N g500 113 + 114 69 N g500 123 + 124 70 N g500 127 + 128 Symmetry B1u( 5) 71 N s 1 - 2 72 N s 3 - 4 73 N s 5 - 6 74 N s 7 - 8 75 N s 9 - 10 76 N pz 15 + 16 77 N pz 21 + 22 78 N pz 27 + 28 79 N pz 33 + 34 80 N dxx 35 - 36 81 N dyy 41 - 42 82 N dzz 45 - 46 83 N dxx 47 - 48 84 N dyy 53 - 54 85 N dzz 57 - 58 86 N dxx 59 - 60 87 N dyy 65 - 66 88 N dzz 69 - 70 89 N fxxz 75 + 76 90 N fyyz 85 + 86 91 N fzzz 89 + 90 92 N fxxz 95 + 96 93 N fyyz 105 + 106 94 N fzzz 109 + 110 95 N g500 111 - 112 96 N g500 117 - 118 97 N g500 121 - 122 98 N g500 131 - 132 99 N g500 135 - 136 100 N g500 139 - 140 Symmetry B2g( 6) 101 N px 11 - 12 102 N px 17 - 18 103 N px 23 - 24 104 N px 29 - 30 105 N dxz 39 + 40 106 N dxz 51 + 52 107 N dxz 63 + 64 108 N fxxx 71 - 72 109 N fxyy 77 - 78 110 N fxzz 81 - 82 111 N fxxx 91 - 92 112 N fxyy 97 - 98 113 N fxzz 101 - 102 114 N g500 115 + 116 115 N g500 125 + 126 116 N g500 129 + 130 Symmetry B3g( 7) 117 N py 13 - 14 118 N py 19 - 20 119 N py 25 - 26 120 N py 31 - 32 121 N dyz 43 + 44 122 N dyz 55 + 56 123 N dyz 67 + 68 124 N fxxy 73 - 74 125 N fyyy 83 - 84 126 N fyzz 87 - 88 127 N fxxy 93 - 94 128 N fyyy 103 - 104 129 N fyzz 107 - 108 130 N g500 119 + 120 131 N g500 133 + 134 132 N g500 137 + 138 Symmetry Au ( 8) 133 N dxy 37 - 38 134 N dxy 49 - 50 135 N dxy 61 - 62 136 N fxyz 79 + 80 137 N fxyz 99 + 100 138 N g500 113 - 114 139 N g500 123 - 124 140 N g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.39 seconds Total CPU time used in HERMIT: 2.58 seconds Total wall time used in HERMIT: 0.65 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.671134 -1.199885 -0.536145 Huckel EHT eigenvalues for symmetry : 2 -0.584867 Huckel EHT eigenvalues for symmetry : 3 -0.584867 Huckel EHT eigenvalues for symmetry : 5 -15.672350 -0.862439 -0.335647 Huckel EHT eigenvalues for symmetry : 6 -0.432533 Huckel EHT eigenvalues for symmetry : 7 -0.432533 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 09:25:22 2020 Host name : nazare054.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.21 seconds WALL time used in FORMSUP is 0.21 seconds @ 1 -108.546618289 1.80D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012522 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.676150822 3.09D-01 -1.30D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011195 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.681125273 7.28D-02 -4.97D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012048 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.681637782 1.47D-02 -5.13D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011481 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 5 -108.681661805 3.26D-03 -2.40D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011575 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.681663017 5.39D-04 -1.21D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011537 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.681663046 5.88D-05 -2.96D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011540 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.681663047 9.10D-06 -4.07D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011540 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.681663047 9.57D-07 -1.06D-11 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.681663046849 9.57D-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 -15.79318673 -1.22153437 -0.57533908 0.26645842 0.41193105 0.77913222 1.13582915 1.25244275 1.56920717 2.43525724 2.74179309 2.92698970 2.96732682 3.20421121 4.00499999 6.34734522 6.70735149 7.09856571 7.11966330 8.74518673 8.76094130 8.86733280 9.41553022 2 B3u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657 2.54459262 3.13496984 3.27627996 6.78572669 6.95040910 8.60990013 8.70309664 8.94418727 9.34772705 10.75657263 25.83419622 3 B2u -0.48234323 0.37883977 0.89202673 1.35993637 2.48393657 2.54459262 3.13496984 3.27627996 6.78572669 6.95040910 8.60990013 8.70309664 8.94418727 9.34772705 10.75657263 25.83419622 4 B1g 0.77913222 2.43525724 2.92698970 6.70735149 7.09856571 8.74518673 8.86733280 10.54858647 5 B1u -15.79247440 -0.90069725 0.21734227 0.39249268 0.56963179 1.03943834 1.22421019 1.40551697 2.58225398 2.93921354 3.01960656 3.10133163 3.23321568 4.40159544 5.19328426 6.79505002 7.13985402 7.83199622 8.00718483 8.77064139 9.09317843 9.24088629 6 B2g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644 3.16406536 3.29527102 4.00418280 7.31619055 8.27085089 8.63132250 8.80371303 9.27474581 10.25852746 13.48810660 26.05346010 7 B3g -0.00785916 0.46440312 1.32960397 1.54801307 2.76692644 3.16406536 3.29527102 4.00418280 7.31619055 8.27085089 8.63132250 8.80371303 9.27474581 10.25852746 13.48810660 26.05346010 8 Au 1.03943834 3.01960656 3.23321568 7.13985402 7.83199622 9.09317843 9.24088629 11.08957399 E(LUMO) : -0.00785916 au (symmetry 7) - E(HOMO) : -0.48234323 au (symmetry 2) ------------------------------------------ gap : 0.47448407 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.557 0.295 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.681663046849 @ Nuclear repulsion: 16.896551724138 @ Electronic energy: -125.578214770987 @ Final gradient norm: 0.000000956929 Date and time (Linux) : Sat Jan 25 09:25:22 2020 Host name : nazare054.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0067 0.0036 0.0906 -0.0108 -0.0000 0.2266 2 N :s 0.0050 0.6434 0.2099 0.0866 -0.0296 -0.0000 1.3388 3 N :s 0.0015 0.0062 -0.0095 -0.7877 0.1506 0.0000 -1.9878 4 N :s -0.0058 -0.0137 0.0120 -0.2413 0.0898 0.0000 1.5935 5 N :s -0.0027 -0.0650 0.1289 3.2290 -0.3485 0.0000 3.8310 6 N :pz -0.0093 -0.1491 0.6679 -0.1067 -0.2201 0.0000 0.0528 7 N :pz 0.0051 0.0003 -0.0100 0.1099 0.8836 -0.0000 -0.2850 8 N :pz 0.0055 0.0104 -0.0103 -0.5275 -3.7644 -0.0000 1.0935 9 N :pz 0.0022 0.0234 -0.0322 0.1865 1.5786 -0.0000 -0.4923 10 N :dxx -0.0006 0.0013 0.0010 -0.0297 0.0029 0.0803 -0.0800 11 N :dyy -0.0006 0.0013 0.0010 -0.0297 0.0029 -0.0803 -0.0800 12 N :dzz -0.0009 0.0032 -0.0020 -0.0309 0.0073 0.0000 -0.0463 13 N :dxx 0.0017 -0.0055 0.0008 -0.0540 0.0040 -0.3598 -0.1035 14 N :dyy 0.0017 -0.0055 0.0008 -0.0540 0.0040 0.3598 -0.1035 15 N :dzz 0.0029 0.0020 -0.0096 -0.0590 0.0270 -0.0000 -0.2276 16 N :dxx 0.0004 -0.0009 -0.0062 -0.5828 0.1344 0.3574 -1.3629 17 N :dyy 0.0004 -0.0009 -0.0062 -0.5828 0.1344 -0.3574 -1.3629 18 N :dzz 0.0004 0.0095 -0.0204 -0.5916 0.1114 -0.0000 -1.0328 19 N :fxxz -0.0003 -0.0000 0.0000 0.0036 0.0243 -0.0006 -0.0058 20 N :fyyz -0.0003 -0.0000 0.0000 0.0036 0.0243 0.0006 -0.0058 21 N :fzzz -0.0002 -0.0006 0.0006 0.0037 0.0192 0.0000 -0.0045 22 N :fxxz -0.0002 0.0006 -0.0018 0.0502 0.4081 -0.0025 -0.1272 23 N :fyyz -0.0002 0.0006 -0.0018 0.0502 0.4081 0.0025 -0.1272 24 N :fzzz -0.0003 -0.0022 0.0009 0.0575 0.4046 -0.0000 -0.1185 25 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 0.0340 -0.0254 26 N :g500 -0.0003 0.0009 -0.0000 -0.0177 0.0027 0.0000 -0.0509 27 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 0.0336 -0.0400 28 N :g500 -0.0002 0.0005 -0.0000 -0.0089 0.0014 -0.0340 -0.0254 29 N :g500 -0.0005 0.0008 0.0001 -0.0172 0.0041 -0.0336 -0.0400 30 N :g500 -0.0003 0.0008 -0.0004 -0.0091 0.0029 0.0000 -0.0148 Orbital 8 9 10 11 12 13 1 N :s -0.0722 -0.0336 0.0000 0.0394 -0.0000 0.4141 2 N :s -0.4990 -0.2314 0.0000 -0.1662 -0.0000 0.9811 3 N :s 0.5877 0.5234 -0.0000 -0.8960 0.0000 -5.1821 4 N :s -1.2351 -1.5166 0.0000 2.0170 0.0000 8.1156 5 N :s -0.3537 0.0528 -0.0000 -0.0573 0.0000 3.0697 6 N :pz -0.3385 0.6038 -0.0000 0.5670 0.0000 -0.1353 7 N :pz -1.4816 2.2725 0.0000 -0.0922 -0.0000 -0.0657 8 N :pz 6.3906 -8.6255 0.0000 -0.0962 0.0000 0.0974 9 N :pz -1.2660 0.5159 0.0000 0.1711 -0.0000 -0.0482 10 N :dxx -0.0081 -0.0189 -0.0347 0.0239 0.1848 -0.1735 11 N :dyy -0.0081 -0.0189 0.0347 0.0239 -0.1848 -0.1735 12 N :dzz 0.0698 0.0683 -0.0000 -0.1025 0.0000 -0.1493 13 N :dxx 0.1544 0.1795 0.2100 -0.4748 -1.2857 -0.2942 14 N :dyy 0.1544 0.1795 -0.2100 -0.4748 1.2857 -0.2942 15 N :dzz -0.1576 -0.2132 0.0000 0.6909 -0.0000 -0.5577 16 N :dxx -0.0020 -0.0169 -0.0940 0.1035 0.2812 -1.4627 17 N :dyy -0.0020 -0.0169 0.0940 0.1035 -0.2812 -1.4627 18 N :dzz 0.7526 0.5866 -0.0000 -0.5394 0.0000 -1.4157 19 N :fxxz -0.0398 0.0536 0.0333 -0.0037 0.0045 0.0038 20 N :fyyz -0.0398 0.0536 -0.0333 -0.0037 -0.0045 0.0038 21 N :fzzz -0.0327 0.0446 -0.0000 -0.0057 0.0000 0.0061 22 N :fxxz -0.6816 1.0042 -0.3298 -0.0155 -0.0399 -0.0443 23 N :fyyz -0.6816 1.0042 0.3298 -0.0155 0.0399 -0.0443 24 N :fzzz -0.6868 1.0308 -0.0000 -0.1084 -0.0000 0.0507 25 N :g500 -0.0032 -0.0067 -0.0161 0.0126 0.0892 -0.0574 26 N :g500 -0.0063 -0.0135 -0.0000 0.0251 0.0000 -0.1148 27 N :g500 0.0153 0.0181 -0.0135 -0.0209 0.0849 -0.1040 28 N :g500 -0.0032 -0.0067 0.0161 0.0126 -0.0892 -0.0574 29 N :g500 0.0153 0.0181 0.0135 -0.0209 -0.0849 -0.1040 30 N :g500 0.0217 0.0272 -0.0000 -0.0443 0.0000 -0.0500 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160 2 N :px 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714 3 N :px -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986 4 N :px 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122 5 N :dxz -0.0039 -0.0186 0.1399 0.0012 -0.2387 0.0000 -0.0655 6 N :dxz -0.0058 0.0792 -0.5898 0.0092 1.5909 -0.0000 0.5136 7 N :dxz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640 8 N :fxxx 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766 9 N :fxyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766 10 N :fxzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 -0.0000 0.0812 11 N :fxxx 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195 12 N :fxyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195 13 N :fxzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743 14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339 15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339 16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 0.0000 -0.0287 Orbital 8 9 10 11 1 N :px 0.0644 -0.1466 0.0000 -4.1512 2 N :px -0.2966 -0.1418 0.0000 0.5988 3 N :px 1.2316 1.0819 -0.0000 5.3166 4 N :px -0.0675 -0.0416 -0.0000 0.8395 5 N :dxz -0.2503 -0.0764 0.0000 0.1912 6 N :dxz 1.8446 0.7827 -0.0000 -0.7630 7 N :dxz -0.5023 -0.1000 0.0000 0.0630 8 N :fxxx -0.0050 -0.0350 -0.0039 0.1517 9 N :fxyy -0.0050 -0.0350 0.0116 0.1517 10 N :fxzz -0.0350 0.0878 -0.0000 0.0598 11 N :fxxx -0.2836 -0.1255 -0.0051 -0.5293 12 N :fxyy -0.2836 -0.1255 0.0153 -0.5293 13 N :fxzz 0.1202 -0.1960 0.0000 -0.4771 14 N :g500 -0.1240 0.0740 -0.1424 0.0812 15 N :g500 -0.1240 0.0740 0.4271 0.0812 16 N :g500 -0.1007 -0.2754 0.0000 0.0745 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6177 0.3482 0.1713 -0.7961 0.1977 0.0000 -0.7160 2 N :py 0.0003 -0.8154 -0.1378 -2.3214 -0.2844 -0.0000 2.0714 3 N :py -0.0414 3.5528 0.6234 9.5198 1.2413 0.0000 -9.0986 4 N :py 0.0402 -1.1930 -0.1211 -0.8072 -0.1978 -0.0000 0.8122 5 N :dyz -0.0039 -0.0186 0.1399 0.0012 -0.2387 -0.0000 -0.0655 6 N :dyz -0.0058 0.0792 -0.5898 0.0092 1.5909 0.0000 0.5136 7 N :dyz -0.0290 -0.0507 0.6828 0.1006 -0.4241 -0.0000 -0.1640 8 N :fxxy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 -0.0478 0.0766 9 N :fyyy 0.0005 -0.0222 -0.0025 -0.0569 -0.0172 0.0159 0.0766 10 N :fyzz 0.0009 -0.0204 -0.0073 -0.0540 0.0100 0.0000 0.0812 11 N :fxxy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 0.4436 1.3195 12 N :fyyy 0.0039 -0.3826 -0.0654 -1.0665 -0.1075 -0.1479 1.3195 13 N :fyzz 0.0085 -0.3834 -0.0458 -1.0774 -0.4669 -0.0000 1.2743 14 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 -0.0060 -0.0339 15 N :g500 -0.0005 -0.0072 0.0565 0.0003 -0.1104 0.0020 -0.0339 16 N :g500 -0.0012 -0.0092 0.0567 -0.0027 -0.1155 -0.0000 -0.0287 Orbital 8 9 10 11 1 N :py 0.0644 -0.1466 -0.0000 -4.1512 2 N :py -0.2966 -0.1418 0.0000 0.5988 3 N :py 1.2316 1.0819 0.0000 5.3166 4 N :py -0.0675 -0.0416 0.0000 0.8395 5 N :dyz -0.2503 -0.0764 0.0000 0.1912 6 N :dyz 1.8446 0.7827 -0.0000 -0.7630 7 N :dyz -0.5023 -0.1000 0.0000 0.0630 8 N :fxxy -0.0050 -0.0350 0.0116 0.1517 9 N :fyyy -0.0050 -0.0350 -0.0039 0.1517 10 N :fyzz -0.0350 0.0878 -0.0000 0.0598 11 N :fxxy -0.2836 -0.1255 0.0153 -0.5293 12 N :fyyy -0.2836 -0.1255 -0.0051 -0.5293 13 N :fyzz 0.1202 -0.1960 -0.0000 -0.4771 14 N :g500 -0.1240 0.0740 0.4271 0.0812 15 N :g500 -0.1240 0.0740 -0.1424 0.0812 16 N :g500 -0.1007 -0.2754 0.0000 0.0745 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1606 0.0694 -0.3697 -0.1960 0.0000 -0.3855 2.4134 2 N :dxy -0.7196 -0.4199 2.5714 0.7788 -0.0000 1.3488 -8.8827 3 N :dxy 0.7148 0.1880 -0.5625 -0.0526 0.0000 -0.1392 0.6911 4 N :fxyz -0.0012 -0.0667 -0.0090 -0.0092 -0.0000 0.8133 0.1428 5 N :fxyz -0.0050 0.6596 0.0797 0.0785 0.0000 -0.3317 -0.0666 6 N :g500 0.0680 0.0321 -0.1785 -0.1576 0.2039 -0.1308 0.8859 7 N :g500 0.0680 0.0321 -0.1785 -0.1576 -0.2039 -0.1308 0.8859 8 N :g500 0.0673 0.0269 -0.1699 0.3568 0.0000 -0.1527 0.9368 Orbital 8 1 N :dxy -2.3406 2 N :dxy 14.1128 3 N :dxy -0.7554 4 N :fxyz 0.0107 6 N :g500 -1.5599 7 N :g500 -1.5599 8 N :g500 -1.5876 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7087 -0.0026 0.0226 0.0671 0.0712 -0.0000 -0.1659 2 N :s 0.0046 0.7019 -0.2640 0.3179 0.0503 -0.0000 -0.9355 3 N :s 0.0014 0.0136 -0.1080 -0.4798 -1.0638 -0.0000 1.1294 4 N :s -0.0046 0.0106 -0.0781 -0.5145 -1.5020 0.0000 -0.0753 5 N :s -0.0028 -0.0161 -1.2149 2.2490 12.6433 -0.0000 -1.1719 6 N :pz -0.0090 0.2034 0.4727 -0.6321 0.2514 -0.0000 -0.6639 7 N :pz 0.0060 -0.0032 0.1410 0.1616 -0.3162 0.0000 -0.3628 8 N :pz 0.0014 -0.0152 -0.5695 -0.6749 1.2442 -0.0000 1.0876 9 N :pz 0.0021 -0.0175 1.5529 0.7870 -4.6838 0.0000 -1.2042 10 N :dxx -0.0006 0.0023 -0.0067 -0.0165 -0.0344 0.0807 0.0365 11 N :dyy -0.0006 0.0023 -0.0067 -0.0165 -0.0344 -0.0807 0.0365 12 N :dzz -0.0009 0.0018 -0.0128 -0.0306 -0.0120 0.0000 0.0782 13 N :dxx 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 -0.3596 0.1355 14 N :dyy 0.0016 -0.0017 -0.0234 -0.0464 -0.0416 0.3596 0.1355 15 N :dzz 0.0031 -0.0065 0.0406 0.0066 -0.1719 -0.0000 -0.0793 16 N :dxx 0.0005 0.0045 -0.0490 -0.3722 -1.1107 0.4595 0.6800 17 N :dyy 0.0005 0.0045 -0.0490 -0.3722 -1.1107 -0.4595 0.6800 18 N :dzz 0.0011 0.0012 -0.2363 -0.6989 -0.5792 0.0000 1.7703 19 N :fxxz -0.0002 0.0001 0.0062 0.0078 -0.0098 -0.0001 -0.0182 20 N :fyyz -0.0002 0.0001 0.0062 0.0078 -0.0098 0.0001 -0.0182 22 N :fxxz 0.0002 0.0006 0.0700 0.0813 -0.1296 0.0048 -0.1927 23 N :fyyz 0.0002 0.0006 0.0700 0.0813 -0.1296 -0.0048 -0.1927 24 N :fzzz 0.0000 0.0008 0.0969 0.1209 -0.2090 0.0000 -0.3074 25 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 0.0329 0.0086 26 N :g500 -0.0003 0.0009 -0.0013 -0.0084 -0.0256 0.0000 0.0172 27 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 0.0334 0.0317 28 N :g500 -0.0002 0.0005 -0.0007 -0.0042 -0.0128 -0.0329 0.0086 29 N :g500 -0.0004 0.0010 -0.0046 -0.0129 -0.0180 -0.0334 0.0317 30 N :g500 -0.0003 0.0006 -0.0062 -0.0113 0.0021 0.0000 0.0317 Orbital 8 9 10 11 12 1 N :s 0.1695 0.0385 0.0290 0.0000 -0.3968 2 N :s 1.0510 0.2158 0.0789 0.0000 -0.9222 3 N :s -2.3117 -1.1647 1.4402 0.0000 6.0845 4 N :s 0.8763 -0.4851 -2.6606 -0.0000 -8.4850 5 N :s 12.9285 1.1468 -6.0354 0.0000 -8.5211 6 N :pz -0.3154 -0.2237 -0.4947 0.0000 0.1788 7 N :pz -0.2754 -4.5173 0.2830 -0.0000 -0.2908 8 N :pz 0.6536 18.8808 -0.4076 0.0000 1.7530 9 N :pz -3.9317 -0.0808 2.7732 -0.0000 1.5937 10 N :dxx -0.0740 -0.0053 0.0219 -0.1492 0.1697 11 N :dyy -0.0740 -0.0053 0.0219 0.1492 0.1697 12 N :dzz -0.0139 -0.0451 -0.0626 -0.0000 0.1560 13 N :dxx -0.1035 -0.1390 -0.1138 1.1120 0.3908 14 N :dyy -0.1035 -0.1390 -0.1138 -1.1120 0.3908 15 N :dzz -0.3711 0.0334 0.7494 0.0000 0.6295 16 N :dxx -1.9704 -0.6381 0.8438 -0.3095 2.1389 17 N :dyy -1.9704 -0.6381 0.8438 0.3095 2.1389 18 N :dzz -0.4561 -2.2779 -1.0978 -0.0000 1.3946 19 N :fxxz -0.0106 -0.0986 0.0361 0.0102 -0.0143 20 N :fyyz -0.0106 -0.0986 0.0361 -0.0102 -0.0143 21 N :fzzz 0.0012 -0.0827 0.0074 -0.0000 -0.0186 22 N :fxxz -0.1103 -1.6974 0.3216 -0.1204 -0.2211 23 N :fyyz -0.1103 -1.6974 0.3216 0.1204 -0.2211 24 N :fzzz -0.2579 -2.0203 0.7229 -0.0000 -0.1093 25 N :g500 -0.0275 -0.0057 0.0198 -0.0700 0.0592 26 N :g500 -0.0550 -0.0113 0.0396 -0.0000 0.1184 27 N :g500 -0.0367 -0.0166 0.0052 -0.0759 0.1162 28 N :g500 -0.0275 -0.0057 0.0198 0.0700 0.0592 29 N :g500 -0.0367 -0.0166 0.0052 0.0759 0.1162 30 N :g500 0.0046 -0.0095 -0.0510 -0.0000 0.0422 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002 2 N :px 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767 3 N :px -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713 4 N :px 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133 5 N :dxz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139 6 N :dxz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045 7 N :dxz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823 8 N :fxxx 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668 9 N :fxyy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668 10 N :fxzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914 11 N :fxxx 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404 12 N :fxyy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404 13 N :fxzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524 14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446 15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446 16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 0.0000 -0.0832 -0.0592 Orbital 8 9 10 1 N :px 0.1509 -0.0000 1.1496 2 N :px 0.7034 -0.0000 -0.1695 3 N :px -2.8201 0.0000 -1.3843 4 N :px -0.1882 0.0000 -0.4436 5 N :dxz 0.0352 -0.0000 0.7306 6 N :dxz 0.1052 0.0000 -2.2196 7 N :dxz 1.2006 -0.0000 0.5990 9 N :fxyy -0.0049 -0.0294 -0.0041 10 N :fxzz 0.0696 0.0000 -0.1742 11 N :fxxx 0.4145 0.0025 0.1259 12 N :fxyy 0.4145 -0.0074 0.1259 13 N :fxzz -0.6038 -0.0000 -0.0399 14 N :g500 0.0180 -0.1460 0.0663 15 N :g500 0.0180 0.4381 0.0663 16 N :g500 -0.0013 -0.0000 0.4183 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.6755 -0.4126 0.4383 -0.5984 -0.0000 -0.4341 0.6002 2 N :py 0.0578 0.9164 1.0136 -2.6306 0.0000 1.4426 -2.2767 3 N :py -0.2834 -3.9646 -4.2146 10.7003 -0.0000 -6.3787 9.6713 4 N :py 0.2796 1.9541 1.2528 -0.8468 0.0000 1.1005 -0.6133 5 N :dyz 0.0001 -0.0116 -0.1269 -0.0737 0.0000 -0.1510 -0.1139 6 N :dyz 0.0115 0.0713 0.5629 0.3468 -0.0000 1.4020 1.1045 7 N :dyz 0.0107 -0.0613 -1.3039 -0.9371 0.0000 -0.9464 -1.0823 8 N :fxxy 0.0021 0.0233 0.0267 -0.0583 -0.0461 0.0566 -0.0668 9 N :fyyy 0.0021 0.0233 0.0267 -0.0583 0.0154 0.0566 -0.0668 10 N :fyzz 0.0013 0.0226 0.0166 -0.0628 0.0000 0.0356 -0.0914 11 N :fxxy 0.0312 0.4188 0.4657 -1.1711 0.4693 0.8855 -1.3404 12 N :fyyy 0.0312 0.4188 0.4657 -1.1711 -0.1564 0.8855 -1.3404 13 N :fyzz 0.0292 0.4288 0.5182 -1.1674 0.0000 1.0693 -1.0524 14 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 0.0048 -0.0619 -0.0446 15 N :g500 -0.0003 -0.0045 -0.0440 -0.0272 -0.0016 -0.0619 -0.0446 16 N :g500 -0.0004 -0.0070 -0.0525 -0.0274 -0.0000 -0.0832 -0.0592 Orbital 8 9 10 1 N :py 0.1509 -0.0000 1.1496 2 N :py 0.7034 -0.0000 -0.1695 3 N :py -2.8201 0.0000 -1.3843 4 N :py -0.1882 -0.0000 -0.4436 5 N :dyz 0.0352 -0.0000 0.7306 6 N :dyz 0.1052 0.0000 -2.2196 7 N :dyz 1.2006 -0.0000 0.5990 8 N :fxxy -0.0049 -0.0294 -0.0041 10 N :fyzz 0.0696 0.0000 -0.1742 11 N :fxxy 0.4145 -0.0074 0.1259 12 N :fyyy 0.4145 0.0025 0.1259 13 N :fyzz -0.6038 -0.0000 -0.0399 14 N :g500 0.0180 0.4381 0.0663 15 N :g500 0.0180 -0.1460 0.0663 16 N :g500 -0.0013 -0.0000 0.4183 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1614 0.2983 -0.1024 0.0000 0.3539 0.1839 1.8646 2 N :dxy -0.7192 -2.2241 0.7616 -0.0000 -1.4472 -0.5799 -5.6100 3 N :dxy 0.9189 0.6191 -0.4778 0.0000 0.1892 -0.0775 0.6534 4 N :fxyz -0.0003 -0.0203 -0.0746 -0.0000 -0.2076 -0.8300 0.1030 5 N :fxyz 0.0097 0.2409 0.8681 0.0000 -0.0588 0.5595 -0.0597 6 N :g500 0.0658 0.1400 -0.0480 0.2044 0.0713 0.0865 0.5309 7 N :g500 0.0658 0.1400 -0.0480 -0.2044 0.0713 0.0865 0.5309 8 N :g500 0.0669 0.1518 -0.0316 0.0000 0.6148 -0.1141 0.4783 Orbital 8 1 N :dxy -3.0797 2 N :dxy 16.8987 3 N :dxy -1.1415 4 N :fxyz -0.0231 6 N :g500 -1.8420 7 N :g500 -1.8420 8 N :g500 -1.7885 Total CPU time used in SIRIUS : 0.62 seconds Total wall time used in SIRIUS : 0.31 seconds Date and time (Linux) : Sat Jan 25 09:25:22 2020 Host name : nazare054.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7932 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -15.7925 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster MP2 energy : -109.2601292080264272 Iter. 1: Coupled cluster CC2 energy : -109.2576810099990468 Iter. 2: Coupled cluster CC2 energy : -109.2887118146774128 Iter. 3: Coupled cluster CC2 energy : -109.2986310876713105 Iter. 4: Coupled cluster CC2 energy : -109.2987934656384255 Iter. 5: Coupled cluster CC2 energy : -109.2988506253530119 Iter. 6: Coupled cluster CC2 energy : -109.2988643581606283 Iter. 7: Coupled cluster CC2 energy : -109.2988726146414109 Iter. 8: Coupled cluster CC2 energy : -109.2988746155986490 Iter. 9: Coupled cluster CC2 energy : -109.2988736875531970 Iter. 10: Coupled cluster CC2 energy : -109.2988738299970208 Iter. 11: Coupled cluster CC2 energy : -109.2988736979638844 Iter. 12: Coupled cluster CC2 energy : -109.2988736948485666 CC2 energy converged to within 0.10D-07 is -109.298873694849 Final 2-norm of the CC vector function: 1.42620283D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6816630468 Total MP2 energy: -109.2601292080 Total CC2 energy: -109.2988736948 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5409284688 14.7194123955 2 0.6379113664 17.3584512832 3 0.6390406928 17.3891818164 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.757945226018037 @@ 1 2 -108.660962328443404 @@ 1 3 -108.659833002092725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3748 % Double Excitation Contribution : 7.6252 % ||T1||/||T2|| : 3.4806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.941362 | +-----------------------------------------------------------------------------+ | 1 5 5 1 | 1 1 1 2 | 89 29 | 18400 | 0.057365 | | 1 5 5 1 | 1 2 1 2 | 89 30 | 18401 | -0.057576 | | 1 6 5 2 | 1 1 1 1 | 89 57 | 18428 | 0.117169 | | 1 7 5 3 | 1 1 1 1 | 89 73 | 18444 | 0.117169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192224 Printed all double excitations greater than 0.055228 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1992 % Double Excitation Contribution : 13.8008 % ||T1||/||T2|| : 2.4992 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.866285 | | 5 5 | 2 1 | 86 | | -0.199625 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 30 29 | 14919 | -0.093192 | | 6 5 2 1 | 1 1 1 1 | 57 1 | 16052 | 0.102630 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 16080 | 0.168159 | | 7 5 3 1 | 1 1 1 1 | 73 1 | 17084 | 0.102630 | | 7 5 3 1 | 1 1 1 2 | 73 29 | 17112 | 0.168159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.185687 Printed all double excitations greater than 0.074299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0916 % Double Excitation Contribution : 8.9084 % ||T1||/||T2|| : 3.1977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.667449 | | 3 3 | 1 1 | 70 | | 0.667449 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.136939 | | 6 6 2 2 | 2 1 1 1 | 58 57 | 16165 | -0.095659 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | -0.136939 | | 7 7 3 3 | 2 1 1 1 | 74 73 | 17229 | 0.095659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.190884 Printed all double excitations greater than 0.059694 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5196928619 14.1415621369 2 0.5944557101 16.1759627223 3 0.6325459078 17.2124497278 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.779180832927167 @@ 1 2 -108.704417984785678 @@ 1 3 -108.666327787039648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2069 % Double Excitation Contribution (+/-): 1.0350 % / 1.7581 % ||T1||/||T2|| : 5.8994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.956096 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.033459 | | 6 1 5 2 | 1 1 1 1 | 66 31 | (+) 8504 | -0.044169 | | 7 1 5 3 | 1 1 1 1 | 66 39 | (+) 11833 | -0.044169 | | 1 5 5 1 | 1 2 1 2 | 89 30 | (-) 18401 | 0.034828 | | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.057466 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.057466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.197187 Printed all double excitations greater than 0.033425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3006 % Double Excitation Contribution (+/-): 1.4795 % / 2.2199 % ||T1||/||T2|| : 5.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.273731 | | 3 3 | 1 1 | 70 | | -0.273731 | | 5 5 | 1 1 | 85 | | 0.815861 | | 5 5 | 2 1 | 86 | | -0.304384 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 1 | 57 1 | (-) 16052 | 0.047331 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 16080 | 0.057137 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.062880 | | 7 5 3 1 | 1 1 1 1 | 73 1 | (-) 17084 | 0.047331 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (+) 17112 | 0.057137 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.062880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.196266 Printed all double excitations greater than 0.038468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0579 % Double Excitation Contribution (+/-): 1.5646 % / 1.3775 % ||T1||/||T2|| : 5.7436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.622282 | | 3 3 | 1 1 | 70 | | 0.622282 | | 5 5 | 1 1 | 85 | | 0.296336 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.035717 | | 6 5 2 1 | 1 2 1 2 | 57 30 | (-) 16081 | -0.039811 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.035717 | | 7 5 3 1 | 1 2 1 2 | 73 30 | (-) 17113 | -0.039811 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | -0.098350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.197036 Printed all double excitations greater than 0.034305 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4539686421 12.3531151406 2 0.5711648613 15.5421864872 3 0.6269590902 17.0604246883 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.844905052706878 @@ 2 2 -108.727708833580778 @@ 2 3 -108.671914604614585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0436 % Double Excitation Contribution : 18.9564 % ||T1||/||T2|| : 2.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.868913 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.199617 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.142769 | | 5 5 2 1 | 12 23 1 1 | 44 23 | 15316 | -0.094380 | | 2 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.106463 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.243080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.180048 Printed all double excitations greater than 0.087078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5944 % Double Excitation Contribution : 4.4056 % ||T1||/||T2|| : 4.6582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.970896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 1 2 | 13 43 | 3415 | 0.070060 | | 2 1 1 1 | 13 16 2 2 | 28 43 | 3430 | 0.050433 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.046076 | | 5 5 2 1 | 2 19 1 2 | 34 47 | 17298 | -0.063623 | | 5 5 2 1 | 18 19 1 2 | 50 47 | 17314 | -0.060032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5987 % Double Excitation Contribution : 7.4013 % ||T1||/||T2|| : 3.5371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.917781 | | 6 5 | 1 1 | 66 | | 0.246825 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.082277 | | 5 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.072307 | | 6 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.097925 | | 5 1 2 5 | 16 7 1 1 | 48 95 | 21296 | -0.057519 | | 2 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.100434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192456 Printed all double excitations greater than 0.054411 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3899606989 10.6113704054 2 0.5536304307 15.0650503603 3 0.6181351772 16.8203137994 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.908912995915912 @@ 2 2 -108.745243264141280 @@ 2 3 -108.680738517688013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8825 % Double Excitation Contribution (+/-): 1.0420 % / 3.0755 % ||T1||/||T2|| : 4.8256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.962898 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.069475 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.089536 | | 5 5 2 1 | 12 23 1 1 | 44 23 | (-) 15316 | 0.043381 | | 2 5 5 1 | 5 1 1 1 | 73 1 | (-) 13519 | -0.054561 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.071046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6364 % Double Excitation Contribution (+/-): 0.4329 % / 0.9307 % ||T1||/||T2|| : 8.5052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.967688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 16 2 2 | 28 43 | (-) 3430 | -0.024503 | | 5 5 2 1 | 2 19 1 2 | 34 47 | (-) 17298 | 0.026537 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (+) 17314 | -0.026504 | | 5 5 2 1 | 18 19 1 2 | 50 47 | (-) 17314 | 0.028124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8167 % Double Excitation Contribution (+/-): 0.9761 % / 2.2071 % ||T1||/||T2|| : 5.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.945415 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 15 7 1 1 | 45 91 | (+) 7335 | -0.038034 | | 2 1 3 3 | 8 10 1 1 | 39 48 | (+) 11649 | -0.040019 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.037477 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.038393 | | 6 5 1 1 | 4 25 2 1 | 20 25 | (-) 15458 | -0.042248 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.054004 | | 6 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.051549 | | 2 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.049905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035683 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4539686421 12.3531151406 2 0.5711648613 15.5421864872 3 0.6269590902 17.0604246883 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.844905052706878 @@ 3 2 -108.727708833580778 @@ 3 3 -108.671914604614557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0436 % Double Excitation Contribution : 18.9564 % ||T1||/||T2|| : 2.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.868913 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.243080 | | 5 5 3 1 | 17 1 1 1 | 57 1 | 13503 | 0.106463 | | 5 5 3 1 | 4 23 1 1 | 44 23 | 15316 | -0.094380 | | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.142769 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.199617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.180048 Printed all double excitations greater than 0.087078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5944 % Double Excitation Contribution : 4.4056 % ||T1||/||T2|| : 4.6582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.970896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | 4311 | 0.050433 | | 4 1 2 1 | 3 27 1 2 | 33 54 | 4326 | 0.070060 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.046076 | | 5 6 3 2 | 1 2 1 1 | 41 58 | 18218 | -0.060032 | | 5 6 3 2 | 17 2 1 1 | 57 58 | 18234 | -0.063623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195545 Printed all double excitations greater than 0.041979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5987 % Double Excitation Contribution : 7.4013 % ||T1||/||T2|| : 3.5371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.917781 | | 7 5 | 1 1 | 66 | | 0.246825 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 25 2 1 | 20 25 | 15458 | 0.072307 | | 8 5 2 1 | 4 25 1 1 | 36 25 | 15474 | 0.082277 | | 7 1 1 5 | 8 8 1 1 | 8 96 | 21339 | 0.100434 | | 5 1 3 5 | 8 7 1 1 | 48 95 | 21296 | -0.057519 | | 3 1 5 5 | 7 7 1 1 | 75 95 | 21323 | 0.097925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.192456 Printed all double excitations greater than 0.054411 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 66 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3899606989 10.6113704054 2 0.5536304307 15.0650503603 3 0.6181351772 16.8203137994 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.908912995915898 @@ 3 2 -108.745243264141266 @@ 3 3 -108.680738517687985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8825 % Double Excitation Contribution (+/-): 1.0420 % / 3.0755 % ||T1||/||T2|| : 4.8256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.962898 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.071046 | | 5 5 3 1 | 17 1 1 1 | 57 1 | (-) 13503 | -0.054561 | | 5 5 3 1 | 4 23 1 1 | 44 23 | (-) 15316 | 0.043381 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.089536 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.069475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6364 % Double Excitation Contribution (+/-): 0.4329 % / 0.9307 % ||T1||/||T2|| : 8.5052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.967688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 27 2 2 | 18 54 | (-) 4311 | -0.024503 | | 5 6 3 2 | 1 2 1 1 | 41 58 | (-) 18218 | 0.028124 | | 5 6 3 2 | 17 2 1 1 | 57 58 | (-) 18234 | 0.026537 | | 8 5 1 2 | 2 17 1 1 | 2 49 | (+) 25681 | 0.026504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.198632 Printed all double excitations greater than 0.023354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8167 % Double Excitation Contribution (+/-): 0.9761 % / 2.2071 % ||T1||/||T2|| : 5.5149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.945415 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 22 7 1 1 | 60 91 | (+) 7350 | -0.038034 | | 4 2 1 1 | 4 11 2 2 | 12 26 | (+) 10434 | -0.040019 | | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.054004 | | 8 5 2 1 | 4 25 1 1 | 36 25 | (-) 15474 | -0.042248 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.038393 | | 7 1 1 5 | 8 8 1 1 | 8 96 | (-) 21339 | -0.049905 | | 3 1 5 5 | 7 7 1 1 | 75 95 | (-) 21323 | -0.051549 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.037477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.196791 Printed all double excitations greater than 0.035683 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 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 0.6390402734 17.3891704056 2 0.6460147896 17.5789566446 3 0.9162799151 24.9332448140 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.659833421430747 @@ 4 2 -108.652858905269014 @@ 4 3 -108.382593779734592 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4807 % Double Excitation Contribution : 12.5193 % ||T1||/||T2|| : 2.6434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.654092 | | 3 2 | 1 1 | 17 | | 0.654080 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.144820 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.123579 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.123581 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.144822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.187062 Printed all double excitations greater than 0.070765 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6201 % Double Excitation Contribution : 11.3799 % ||T1||/||T2|| : 2.7906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.658560 | | 3 2 | 1 1 | 17 | | -0.658550 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.126817 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.126817 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.126820 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | -0.126820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.188276 Printed all double excitations greater than 0.067468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8097 % Double Excitation Contribution : 79.1903 % ||T1||/||T2|| : 0.5126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.151806 | | 2 3 | 2 1 | 33 | | -0.277815 | | 3 2 | 1 1 | 17 | | 0.151833 | | 3 2 | 2 1 | 18 | | -0.277873 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.463962 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.419685 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.419569 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.463871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.091235 Printed all double excitations greater than 0.177978 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 32 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 0.6378078405 17.3556342011 2 0.6456174186 17.5681436311 3 0.9175396832 24.9675248471 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.661065854306131 @@ 4 2 -108.653256276214677 @@ 4 3 -108.381334011659604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.3556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9777 % Double Excitation Contribution (+/-): 0.4113 % / 2.6110 % ||T1||/||T2|| : 5.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.688616 | | 3 2 | 1 1 | 17 | | 0.688588 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.064542 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.053448 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.053451 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.064545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4122 % Double Excitation Contribution (+/-): 0.4268 % / 3.1610 % ||T1||/||T2|| : 5.1838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.686890 | | 3 2 | 1 1 | 17 | | 0.686896 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.077441 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.054717 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.054717 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.077441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.196379 Printed all double excitations greater than 0.037883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.1436 % Double Excitation Contribution (+/-): 0.2489 % / 48.6075 % ||T1||/||T2|| : 1.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.209594 | | 2 3 | 2 1 | 33 | | -0.442491 | | 3 2 | 1 1 | 17 | | 0.209650 | | 3 2 | 2 1 | 18 | | -0.442602 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.370319 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | -0.321417 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.321340 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.370219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.143030 Printed all double excitations greater than 0.139795 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2692442039 7.3265074794 2 0.3639715086 9.9041685633 3 0.5159300220 14.0391700540 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.029629490920868 @@ 5 2 -108.934902186201327 @@ 5 3 -108.782943672850280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9145 % Double Excitation Contribution : 3.0855 % ||T1||/||T2|| : 5.6045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.690503 | | 7 3 | 1 1 | 73 | | -0.690503 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.043891 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.043891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0520 % Double Excitation Contribution : 3.9480 % ||T1||/||T2|| : 4.9324 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 | | -0.527752 | | 5 1 | 2 2 | 30 | | 0.308736 | | 6 2 | 1 1 | 57 | | 0.533770 | | 7 3 | 1 1 | 73 | | 0.533770 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | -0.056225 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | -0.056225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3455 % Double Excitation Contribution : 6.6545 % ||T1||/||T2|| : 3.7453 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 | | 0.848552 | | 6 2 | 1 1 | 57 | | 0.259482 | | 7 3 | 1 1 | 73 | | 0.259482 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.080927 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.104972 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.104972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.193231 Printed all double excitations greater than 0.051593 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 29 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1549973797 4.2176932501 2 0.2000692572 5.4441614268 3 0.3926687134 10.6850592282 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.143876315165528 @@ 5 2 -109.098804437629724 @@ 5 3 -108.906204981423997 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3131 % Double Excitation Contribution (+/-): 0.2384 % / 0.4485 % ||T1||/||T2|| : 12.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.690843 | | 7 3 | 1 1 | 73 | | 0.690843 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004072 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003364 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004072 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003364 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.005110 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005505 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | 0.003720 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.007200 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.006017 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.005769 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005110 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005505 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003720 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007200 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006017 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005769 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.014898 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | -0.007144 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.008592 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.012701 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.007038 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007798 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.003615 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.011813 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.012701 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.011408 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.007038 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.008565 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.007798 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (+) 8122 | -0.003937 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007811 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005788 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003364 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003705 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003760 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.014898 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.007144 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008592 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003615 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003544 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003544 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.005539 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003377 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.008942 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004058 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.003585 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.005808 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.008942 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.005808 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003335 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.008206 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | 0.004667 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.006513 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | -0.003762 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.006350 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.006517 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.005383 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.009044 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006190 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003708 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.009044 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006190 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006895 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003883 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003988 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005539 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003377 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.008942 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.005808 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008942 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004058 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003585 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005808 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003335 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.009044 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006190 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004667 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006513 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003762 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006350 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006517 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005383 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006895 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003708 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003883 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003988 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.009044 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006190 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.008206 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.011813 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.011408 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.008565 | | 8 2 1 3 | 4 1 2 1 | 12 32 | (+) 28074 | 0.003937 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007811 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005788 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003364 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003705 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.003315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2706 % Double Excitation Contribution (+/-): 0.1804 % / 0.5490 % ||T1||/||T2|| : 11.6664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.694919 | | 7 3 | 1 1 | 73 | | 0.694919 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003772 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003772 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.005188 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.005844 | | 7 1 3 1 | 16 1 1 2 | 88 28 | (-) 3193 | -0.003798 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.007487 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.006231 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.005956 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.005188 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005844 | | 1 1 5 1 | 15 1 1 2 | 103 28 | (-) 3208 | 0.003798 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.007487 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.006231 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.005956 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.015396 | | 5 2 1 2 | 3 2 1 1 | 3 56 | (-) 6328 | 0.007485 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.008724 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.013285 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.013361 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.009439 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.004629 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009311 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006762 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.003924 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003508 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003460 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004332 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004591 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.012216 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.013285 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.008217 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.013361 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.007867 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.009439 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.004629 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009311 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006762 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.003924 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003508 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004332 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004591 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.015396 | | 7 3 3 3 | 13 2 1 1 | 85 71 | (-) 8135 | -0.007485 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.008724 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003460 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.005352 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.008807 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.004267 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.003711 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.005777 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003432 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.009143 | | 5 1 2 2 | 3 2 1 1 | 35 32 | (+) 15488 | -0.004675 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.006865 | | 5 1 2 2 | 5 2 1 1 | 37 32 | (+) 15490 | 0.003763 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | 0.006254 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.006834 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.005292 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.003546 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.008736 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006083 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.005352 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.008807 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004267 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.003711 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.005777 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003432 | | 7 1 1 3 | 3 2 2 1 | 19 40 | (+) 22859 | 0.004675 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.006865 | | 7 1 1 3 | 5 2 2 1 | 21 40 | (+) 22861 | -0.003763 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.006254 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.006834 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.005292 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.003546 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.008736 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006083 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.009143 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.004904 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.004227 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.004099 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.004833 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.004331 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.004904 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.004227 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.012216 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008217 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.007867 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.004099 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.004833 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.004331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.003416 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4436 % Double Excitation Contribution (+/-): 0.5168 % / 1.0396 % ||T1||/||T2|| : 7.9530 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 | | 0.882566 | | 5 1 | 2 2 | 30 | | -0.420695 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.043124 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.043124 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.034910 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | -0.034910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024951 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2349802099 6.3941367739 2 0.4676841493 12.7263330753 3 0.6528588386 17.7651926932 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.063893484927632 @@ 6 2 -108.831189545557962 @@ 6 3 -108.646014856204104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7735 % Double Excitation Contribution : 6.2265 % ||T1||/||T2|| : 3.8808 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 | | 0.956418 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063491 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.066431 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.126900 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.105540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193673 Printed all double excitations greater than 0.049906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution : 2.8502 % ||T1||/||T2|| : 5.8383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.902646 | | 5 2 | 2 1 | 34 | | -0.362401 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.036055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6023 % Double Excitation Contribution : 6.3977 % ||T1||/||T2|| : 3.8250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.332816 | | 5 2 | 2 1 | 34 | | 0.901377 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.108148 | | 7 1 3 2 | 11 10 1 1 | 83 40 | 4568 | -0.058244 | | 1 1 5 2 | 25 21 1 1 | 113 51 | 5863 | -0.096792 | | 1 1 5 2 | 26 21 1 1 | 114 51 | 5864 | -0.059961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193497 Printed all double excitations greater than 0.050587 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2004497899 5.4545162478 2 0.4240366821 11.5386250747 3 0.6450484329 17.5526607410 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.098423904947609 @@ 6 2 -108.874837012787353 @@ 6 3 -108.653825261974404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2857 % Double Excitation Contribution (+/-): 0.5351 % / 1.1792 % ||T1||/||T2|| : 7.5719 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 | | 0.977043 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.027937 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.040615 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.051727 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | -0.040577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198278 Printed all double excitations greater than 0.026186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2226 % Double Excitation Contribution (+/-): 0.1873 % / 0.5901 % ||T1||/||T2|| : 11.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.885789 | | 5 2 | 2 1 | 34 | | -0.408093 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006751 | | 5 2 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004111 | | 5 2 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.007421 | | 5 2 1 1 | 8 1 2 1 | 36 1 | (-) 36 | 0.003932 | | 5 2 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005290 | | 5 2 1 1 | 11 1 2 1 | 39 1 | (-) 39 | 0.003816 | | 5 2 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005871 | | 5 2 1 1 | 3 6 1 2 | 3 21 | (-) 2303 | -0.003864 | | 5 2 1 1 | 4 6 1 2 | 4 21 | (-) 2304 | -0.007301 | | 5 2 1 1 | 6 6 1 2 | 6 21 | (-) 2306 | -0.004653 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.004191 | | 5 2 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.010270 | | 6 2 2 1 | 2 1 1 1 | 58 1 | (-) 58 | -0.007421 | | 6 2 2 1 | 4 1 1 1 | 60 1 | (-) 60 | -0.003816 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004773 | | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.013593 | | 6 2 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003975 | | 7 2 3 1 | 9 6 1 2 | 81 21 | (-) 2381 | -0.003838 | | 7 2 3 1 | 13 6 1 2 | 85 21 | (-) 2385 | 0.009565 | | 7 2 3 1 | 15 6 1 2 | 87 21 | (-) 2387 | 0.007233 | | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006896 | | 1 2 5 1 | 6 8 1 2 | 94 23 | (-) 2624 | -0.003857 | | 5 1 1 2 | 25 10 2 1 | 53 40 | (-) 4538 | 0.004300 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.016130 | | 5 1 1 2 | 3 11 1 1 | 3 41 | (-) 4603 | 0.004163 | | 5 1 1 2 | 4 11 1 1 | 4 41 | (+) 4604 | -0.003925 | | 5 1 1 2 | 25 11 2 1 | 53 41 | (-) 4653 | 0.004303 | | 5 1 1 2 | 21 12 2 1 | 49 42 | (-) 4764 | -0.007273 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (+) 5867 | -0.005839 | | 5 1 1 2 | 2 22 1 1 | 2 52 | (-) 5867 | -0.007656 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (+) 5868 | -0.012841 | | 5 1 1 2 | 3 22 1 1 | 3 52 | (-) 5868 | -0.013009 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (+) 5870 | -0.009275 | | 5 1 1 2 | 5 22 1 1 | 5 52 | (-) 5870 | -0.011527 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (+) 5873 | -0.004658 | | 5 1 1 2 | 8 22 1 1 | 8 52 | (-) 5873 | -0.004236 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | -0.009510 | | 6 1 2 2 | 12 10 1 1 | 68 40 | (+) 4553 | 0.006034 | | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.003654 | | 7 1 3 2 | 14 10 1 1 | 86 40 | (-) 4571 | -0.006332 | | 7 1 3 2 | 15 10 1 1 | 87 40 | (-) 4572 | -0.012873 | | 7 1 3 2 | 11 11 1 1 | 83 41 | (-) 4683 | 0.008450 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (+) 5949 | 0.004300 | | 7 1 3 2 | 12 22 1 1 | 84 52 | (-) 5949 | 0.004788 | | 7 1 3 2 | 14 22 1 1 | 86 52 | (-) 5951 | 0.004468 | | 1 1 5 2 | 1 10 1 1 | 89 40 | (-) 4574 | -0.009627 | | 1 1 5 2 | 4 10 1 1 | 92 40 | (-) 4577 | -0.004538 | | 1 1 5 2 | 27 11 1 1 | 115 41 | (-) 4715 | -0.003870 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.004305 | | 1 1 5 2 | 27 21 1 1 | 115 51 | (+) 5865 | 0.003801 | | 6 1 1 1 | 2 2 1 1 | 2 2 | (-) 9400 | 0.010682 | | 6 1 1 1 | 3 2 1 1 | 3 2 | (-) 9401 | -0.004214 | | 6 1 1 1 | 15 3 2 1 | 31 3 | (-) 9512 | -0.003869 | | 6 1 1 1 | 1 17 2 2 | 17 44 | (+) 12901 | 0.003820 | | 6 1 1 1 | 2 17 2 2 | 18 44 | (+) 12902 | -0.004582 | | 6 1 1 1 | 2 18 2 2 | 18 45 | (+) 12985 | 0.005163 | | 6 1 1 1 | 3 18 2 2 | 19 45 | (+) 12986 | -0.005102 | | 6 1 1 1 | 6 18 2 2 | 22 45 | (+) 12989 | 0.004205 | | 6 1 1 1 | 16 19 1 2 | 16 46 | (-) 13066 | -0.006067 | | 6 1 1 1 | 2 19 2 2 | 18 46 | (-) 13068 | 0.003913 | | 6 1 1 1 | 15 19 2 2 | 31 46 | (-) 13081 | -0.009318 | | 6 1 1 1 | 3 20 2 2 | 19 47 | (-) 13152 | -0.005429 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (+) 13155 | 0.003990 | | 6 1 1 1 | 6 20 2 2 | 22 47 | (-) 13155 | -0.003786 | | 6 1 1 1 | 5 22 2 2 | 21 49 | (-) 13320 | 0.004660 | | 6 1 1 1 | 7 24 2 2 | 23 51 | (-) 13488 | 0.003870 | | 6 1 1 1 | 10 24 2 2 | 26 51 | (-) 13491 | 0.003948 | | 5 1 2 1 | 24 1 1 1 | 56 1 | (-) 9371 | -0.004149 | | 5 1 2 1 | 19 23 1 1 | 51 23 | (-) 11192 | 0.010266 | | 5 1 2 1 | 20 23 1 1 | 52 23 | (-) 11193 | -0.005159 | | 5 1 2 1 | 15 17 1 2 | 47 44 | (-) 12931 | 0.003576 | | 5 1 2 1 | 16 17 1 2 | 48 44 | (+) 12932 | 0.006809 | | 5 1 2 1 | 18 17 1 2 | 50 44 | (+) 12934 | 0.005648 | | 5 1 2 1 | 13 18 1 2 | 45 45 | (-) 13012 | 0.004351 | | 5 1 2 1 | 16 18 1 2 | 48 45 | (-) 13015 | -0.004410 | | 5 1 2 1 | 1 19 1 2 | 33 46 | (-) 13083 | 0.005368 | | 5 1 2 1 | 14 19 1 2 | 46 46 | (-) 13096 | 0.006955 | | 5 1 2 1 | 18 19 1 2 | 50 46 | (+) 13100 | -0.003548 | | 5 1 2 1 | 19 19 1 2 | 51 46 | (-) 13101 | -0.003590 | | 5 1 2 1 | 13 20 1 2 | 45 47 | (-) 13178 | 0.004190 | | 5 1 2 1 | 28 20 1 2 | 60 47 | (-) 13193 | 0.005453 | | 8 1 3 1 | 4 24 1 2 | 64 51 | (-) 13529 | -0.003766 | | 2 1 5 1 | 2 17 1 2 | 70 44 | (-) 12954 | -0.007164 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (+) 13039 | -0.004403 | | 2 1 5 1 | 4 18 1 2 | 72 45 | (-) 13039 | 0.005270 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (+) 13040 | -0.005097 | | 2 1 5 1 | 5 18 1 2 | 73 45 | (-) 13040 | 0.007869 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (+) 13043 | -0.007859 | | 2 1 5 1 | 8 18 1 2 | 76 45 | (-) 13043 | 0.003550 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (+) 13044 | -0.005359 | | 2 1 5 1 | 9 18 1 2 | 77 45 | (-) 13044 | -0.005029 | | 2 1 5 1 | 11 18 1 2 | 79 45 | (+) 13046 | -0.007395 | | 2 1 5 1 | 7 20 1 2 | 75 47 | (-) 13208 | -0.007244 | | 2 1 5 1 | 9 22 1 2 | 77 49 | (-) 13376 | 0.004103 | | 2 1 5 1 | 12 22 1 2 | 80 49 | (-) 13379 | 0.004277 | | 2 1 5 1 | 11 24 1 2 | 79 51 | (-) 13544 | 0.004977 | | 2 3 5 3 | 14 13 1 1 | 82 82 | (-) 16120 | 0.004660 | | 7 4 1 1 | 2 1 2 1 | 18 1 | (-) 18629 | -0.003754 | | 7 3 1 2 | 3 11 1 1 | 3 27 | (+) 20772 | -0.004582 | | 7 3 1 2 | 3 11 2 1 | 19 27 | (-) 20788 | -0.004185 | | 5 3 3 2 | 4 12 1 1 | 44 28 | (+) 20896 | 0.004688 | | 3 3 5 2 | 5 11 1 1 | 73 27 | (+) 20842 | -0.007589 | | 3 3 5 2 | 7 11 1 1 | 75 27 | (+) 20844 | 0.004280 | | 8 3 1 1 | 4 13 2 2 | 12 28 | (-) 24617 | -0.007126 | | 7 3 2 1 | 9 9 1 2 | 25 24 | (+) 24406 | 0.005152 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.010417 | | 7 3 2 1 | 3 10 1 2 | 19 25 | (-) 24456 | 0.003726 | | 7 3 2 1 | 4 10 1 2 | 20 25 | (+) 24457 | -0.004282 | | 7 3 2 1 | 3 12 1 2 | 19 27 | (-) 24568 | -0.003999 | | 6 3 3 1 | 11 11 1 2 | 43 26 | (-) 24536 | 0.006883 | | 4 3 5 1 | 1 9 1 2 | 49 24 | (-) 24430 | 0.004828 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.005149 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.003797 | | 6 1 3 3 | 15 9 1 1 | 47 47 | (+) 25716 | -0.003801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.003527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8211 % Double Excitation Contribution (+/-): 0.6615 % / 1.5174 % ||T1||/||T2|| : 6.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.401752 | | 5 2 | 2 1 | 34 | | 0.872291 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.042600 | | 7 1 3 2 | 11 10 1 1 | 83 40 | (-) 4568 | -0.029560 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (+) 5863 | -0.042816 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.048447 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (+) 5864 | -0.030358 | | 1 1 5 2 | 26 21 1 1 | 114 51 | (-) 5864 | -0.029807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029522 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2349802099 6.3941367739 2 0.4676841493 12.7263330753 3 0.6528588386 17.7651926932 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.063893484927632 @@ 7 2 -108.831189545557962 @@ 7 3 -108.646014856204104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7735 % Double Excitation Contribution : 6.2265 % ||T1||/||T2|| : 3.8808 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 | | 0.956418 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.063491 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.066431 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.105540 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.126900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.193673 Printed all double excitations greater than 0.049906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1498 % Double Excitation Contribution : 2.8502 % ||T1||/||T2|| : 5.8383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.902646 | | 5 3 | 2 1 | 42 | | -0.362401 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.036055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6023 % Double Excitation Contribution : 6.3977 % ||T1||/||T2|| : 3.8250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.332816 | | 5 3 | 2 1 | 42 | | 0.901377 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.108148 | | 5 1 1 3 | 7 14 1 1 | 7 52 | 5872 | -0.058244 | | 1 1 5 3 | 2 2 1 1 | 90 40 | 4575 | -0.096792 | | 1 1 5 3 | 3 2 1 1 | 91 40 | 4576 | -0.059961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.193497 Printed all double excitations greater than 0.050587 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 42 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2004497899 5.4545162478 2 0.4240366821 11.5386250747 3 0.6450484329 17.5526607410 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.098423904947595 @@ 7 2 -108.874837012787353 @@ 7 3 -108.653825261974404 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2857 % Double Excitation Contribution (+/-): 0.5351 % / 1.1792 % ||T1||/||T2|| : 7.5719 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 | | 0.977043 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.027937 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | 0.040577 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.051727 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.040615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.198278 Printed all double excitations greater than 0.026186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2226 % Double Excitation Contribution (+/-): 0.1873 % / 0.5901 % ||T1||/||T2|| : 11.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.885789 | | 5 3 | 2 1 | 42 | | -0.408093 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 17 1 1 1 | 17 1 | (-) 17 | -0.006751 | | 5 3 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.004111 | | 5 3 1 1 | 3 1 2 1 | 31 1 | (-) 31 | -0.007421 | | 5 3 1 1 | 5 1 2 1 | 33 1 | (-) 33 | -0.003816 | | 5 3 1 1 | 13 1 2 1 | 41 1 | (-) 41 | 0.007421 | | 5 3 1 1 | 16 1 2 1 | 44 1 | (-) 44 | 0.003932 | | 5 3 1 1 | 18 1 2 1 | 46 1 | (-) 46 | 0.005290 | | 5 3 1 1 | 19 1 2 1 | 47 1 | (-) 47 | -0.003816 | | 5 3 1 1 | 4 2 2 1 | 32 2 | (-) 147 | 0.005871 | | 5 3 1 1 | 11 6 1 2 | 11 21 | (-) 2311 | -0.003864 | | 5 3 1 1 | 12 6 1 2 | 12 21 | (-) 2312 | -0.007301 | | 5 3 1 1 | 14 6 1 2 | 14 21 | (-) 2314 | -0.004653 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (+) 2334 | -0.004191 | | 5 3 1 1 | 6 6 2 2 | 34 21 | (-) 2334 | -0.010270 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (+) 66 | 0.004773 | | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.013593 | | 6 3 2 1 | 11 1 1 1 | 67 1 | (-) 67 | 0.003975 | | 1 3 5 1 | 1 6 1 2 | 89 21 | (-) 2389 | -0.003838 | | 1 3 5 1 | 5 6 1 2 | 93 21 | (-) 2393 | 0.009565 | | 1 3 5 1 | 7 6 1 2 | 95 21 | (-) 2395 | 0.007233 | | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | 0.006896 | | 1 3 5 1 | 14 8 1 2 | 102 23 | (-) 2632 | -0.003857 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.005149 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | -0.009510 | | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.003654 | | 5 1 1 3 | 10 14 1 1 | 10 52 | (-) 5875 | -0.006332 | | 5 1 1 3 | 11 14 1 1 | 11 52 | (-) 5876 | -0.012873 | | 5 1 1 3 | 13 14 1 1 | 13 52 | (-) 5878 | -0.009627 | | 5 1 1 3 | 16 14 1 1 | 16 52 | (-) 5881 | -0.004538 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.016130 | | 5 1 1 3 | 6 14 2 1 | 34 52 | (-) 5899 | 0.004163 | | 5 1 1 3 | 7 14 2 1 | 35 52 | (+) 5900 | -0.003925 | | 5 1 1 3 | 3 15 2 1 | 31 53 | (-) 6011 | -0.003870 | | 6 1 2 3 | 5 3 1 1 | 61 41 | (-) 4661 | 0.004788 | | 6 1 2 3 | 7 3 1 1 | 63 41 | (-) 4663 | 0.004468 | | 7 1 3 3 | 12 13 1 1 | 84 51 | (-) 5834 | 0.004300 | | 7 1 3 3 | 8 15 1 1 | 80 53 | (-) 6060 | -0.007273 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.004305 | | 1 1 5 3 | 6 2 1 1 | 94 40 | (-) 4579 | -0.007656 | | 1 1 5 3 | 7 2 1 1 | 95 40 | (-) 4580 | -0.013009 | | 1 1 5 3 | 9 2 1 1 | 97 40 | (-) 4582 | -0.011527 | | 1 1 5 3 | 12 2 1 1 | 100 40 | (-) 4585 | -0.004236 | | 1 1 5 3 | 11 13 1 1 | 99 51 | (+) 5849 | 0.006034 | | 1 1 5 3 | 25 13 1 1 | 113 51 | (+) 5863 | 0.003801 | | 1 1 5 3 | 4 14 1 1 | 92 52 | (-) 5957 | 0.004303 | | 1 1 5 3 | 26 14 1 1 | 114 52 | (-) 5979 | 0.008450 | | 5 4 2 1 | 1 1 1 1 | 33 1 | (-) 9348 | -0.003754 | | 6 3 1 2 | 1 6 2 1 | 17 22 | (-) 11075 | -0.004185 | | 2 3 5 2 | 1 5 1 1 | 69 21 | (+) 11044 | -0.004582 | | 7 1 1 1 | 2 2 1 1 | 2 2 | (-) 13882 | 0.010682 | | 7 1 1 1 | 3 2 1 1 | 3 2 | (-) 13883 | -0.004214 | | 7 1 1 1 | 15 3 2 1 | 31 3 | (-) 13994 | -0.003869 | | 7 1 1 1 | 1 18 2 2 | 17 45 | (-) 17466 | 0.004660 | | 5 1 3 1 | 11 23 1 1 | 51 23 | (-) 15674 | 0.010266 | | 5 1 3 1 | 12 23 1 1 | 52 23 | (-) 15675 | -0.005159 | | 3 1 5 1 | 3 1 1 1 | 71 1 | (-) 13868 | -0.004149 | | 3 1 5 1 | 15 27 1 2 | 83 54 | (+) 18279 | 0.003820 | | 7 2 1 2 | 1 1 1 1 | 1 55 | (+) 18280 | 0.004582 | | 7 2 1 2 | 14 1 2 1 | 30 55 | (-) 18309 | 0.003576 | | 7 2 1 2 | 15 1 2 1 | 31 55 | (+) 18310 | 0.006809 | | 7 2 1 2 | 1 2 1 1 | 1 56 | (+) 18363 | 0.005163 | | 7 2 1 2 | 2 2 1 1 | 2 56 | (+) 18364 | -0.005102 | | 7 2 1 2 | 5 2 1 1 | 5 56 | (+) 18367 | 0.004205 | | 7 2 1 2 | 12 2 2 1 | 28 56 | (-) 18390 | 0.004351 | | 7 2 1 2 | 15 2 2 1 | 31 56 | (-) 18393 | -0.004410 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (+) 18446 | -0.004280 | | 7 2 1 2 | 1 3 1 1 | 1 57 | (-) 18446 | 0.005368 | | 7 2 1 2 | 14 3 1 1 | 14 57 | (-) 18459 | -0.006067 | | 7 2 1 2 | 16 3 1 1 | 16 57 | (-) 18461 | 0.003913 | | 7 2 1 2 | 13 3 2 1 | 29 57 | (-) 18474 | 0.006955 | | 7 2 1 2 | 2 4 1 1 | 2 58 | (-) 18530 | -0.005429 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (+) 18533 | 0.003990 | | 7 2 1 2 | 5 4 1 1 | 5 58 | (-) 18533 | -0.003786 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (+) 18556 | -0.004688 | | 7 2 1 2 | 12 4 2 1 | 28 58 | (-) 18556 | 0.005453 | | 7 2 1 2 | 4 6 1 1 | 4 60 | (-) 18698 | -0.004660 | | 7 2 1 2 | 6 8 1 1 | 6 62 | (-) 18866 | 0.003870 | | 7 2 1 2 | 9 8 1 1 | 9 62 | (-) 18869 | 0.003948 | | 7 2 1 2 | 16 8 2 1 | 32 62 | (-) 18892 | -0.003766 | | 8 2 2 2 | 1 1 1 1 | 33 55 | (+) 18312 | 0.005648 | | 8 2 2 2 | 1 3 1 1 | 33 57 | (+) 18478 | -0.003548 | | 8 2 2 2 | 2 3 1 1 | 34 57 | (-) 18479 | -0.003590 | | 5 2 3 2 | 28 1 1 1 | 68 55 | (-) 18347 | -0.007164 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (+) 18417 | -0.004403 | | 5 2 3 2 | 15 2 1 1 | 55 56 | (-) 18417 | 0.005270 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (+) 18418 | -0.005097 | | 5 2 3 2 | 16 2 1 1 | 56 56 | (-) 18418 | 0.007869 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (+) 18421 | -0.007859 | | 5 2 3 2 | 19 2 1 1 | 59 56 | (-) 18421 | 0.003550 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (+) 18422 | -0.005359 | | 5 2 3 2 | 20 2 1 1 | 60 56 | (-) 18422 | -0.005029 | | 5 2 3 2 | 22 2 1 1 | 62 56 | (+) 18424 | -0.007395 | | 5 2 3 2 | 3 4 1 1 | 43 58 | (-) 18571 | 0.004190 | | 5 2 3 2 | 18 4 1 1 | 58 58 | (-) 18586 | -0.007244 | | 5 2 3 2 | 20 6 1 1 | 60 60 | (-) 18754 | 0.004103 | | 5 2 3 2 | 23 6 1 1 | 63 60 | (-) 18757 | 0.004277 | | 5 2 3 2 | 22 8 1 1 | 62 62 | (-) 18922 | 0.004977 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (+) 18444 | 0.007589 | | 3 2 5 2 | 14 2 1 1 | 82 56 | (-) 18444 | -0.009318 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.003797 | | 8 1 1 2 | 1 18 1 1 | 1 48 | (+) 25726 | 0.004658 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.010417 | | 7 1 2 2 | 11 18 1 1 | 27 48 | (-) 25752 | 0.003726 | | 7 1 2 2 | 12 18 1 1 | 28 48 | (+) 25753 | -0.004282 | | 7 1 2 2 | 5 19 1 1 | 21 49 | (+) 25802 | -0.004300 | | 7 1 2 2 | 11 20 1 1 | 27 50 | (-) 25864 | -0.003999 | | 7 1 2 2 | 4 21 1 1 | 20 51 | (-) 25913 | -0.007126 | | 6 1 3 2 | 1 17 1 1 | 33 47 | (+) 25702 | 0.005152 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (+) 25718 | 0.003801 | | 4 1 5 2 | 1 17 1 1 | 49 47 | (-) 25718 | -0.004828 | | 4 1 5 2 | 3 17 1 1 | 51 47 | (+) 25720 | 0.005839 | | 4 1 5 2 | 4 17 1 1 | 52 47 | (+) 25721 | 0.012841 | | 4 1 5 2 | 6 17 1 1 | 54 47 | (+) 25723 | 0.009275 | | 4 1 5 2 | 3 19 1 1 | 51 49 | (-) 25832 | 0.006883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.199221 Printed all double excitations greater than 0.003527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8211 % Double Excitation Contribution (+/-): 0.6615 % / 1.5174 % ||T1||/||T2|| : 6.7003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.401752 | | 5 3 | 2 1 | 42 | | 0.872291 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.042600 | | 5 1 1 3 | 7 14 1 1 | 7 52 | (-) 5872 | -0.029560 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.048447 | | 1 1 5 3 | 3 2 1 1 | 91 40 | (-) 4576 | -0.029807 | | 6 1 3 2 | 15 17 1 1 | 47 47 | (+) 25716 | 0.042816 | | 6 1 3 2 | 16 17 1 1 | 48 47 | (+) 25717 | 0.030358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197809 Printed all double excitations greater than 0.029522 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2407795032 6.5519435702 2 0.2692442940 7.3265099312 3 0.7530023571 20.4902364502 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.058094191693343 @@ 8 2 -109.029629400818038 @@ 8 3 -108.545871337741787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5519 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4225 % Double Excitation Contribution : 2.5775 % ||T1||/||T2|| : 6.1479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.690860 | | 7 2 | 1 1 | 17 | | -0.690855 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.007597 | | 5 4 1 1 | 19 1 1 1 | 19 1 | 19 | 0.006540 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.007597 | | 5 4 1 1 | 6 1 2 1 | 34 1 | 34 | -0.006540 | | 5 4 1 1 | 6 6 2 2 | 34 14 | 1529 | 0.010301 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.012059 | | 5 4 1 1 | 8 6 2 2 | 36 14 | 1531 | -0.007516 | | 5 4 1 1 | 21 6 2 2 | 49 14 | 1544 | -0.010303 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.012059 | | 5 4 1 1 | 23 6 2 2 | 51 14 | 1546 | 0.007516 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.015043 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.012762 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.011871 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.015044 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.012762 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.011870 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.008588 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.031083 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.021132 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.018689 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007921 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.008276 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010573 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.008436 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.027346 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.024675 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.018462 | | 6 3 2 2 | 13 11 1 1 | 69 27 | 3059 | -0.007639 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.008276 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.008817 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011135 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.008458 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.031084 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.021133 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.018689 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007921 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.008276 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.008815 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010572 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.008436 | | 5 2 1 3 | 26 11 2 1 | 54 42 | 4769 | -0.006505 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011136 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.008458 | | 6 2 2 3 | 13 11 1 1 | 69 42 | 4784 | 0.006505 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.008592 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.027345 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.024674 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.018462 | | 1 2 5 3 | 25 3 1 1 | 113 34 | 3908 | 0.007639 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.008276 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.011108 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.006879 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.018892 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.011950 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.018892 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.011950 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.007224 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.007105 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.007106 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.018942 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.018942 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.012589 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.012588 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.011108 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.006879 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.018892 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.011950 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.018893 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.011950 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.007222 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.018943 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.007106 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.007107 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.018943 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.012589 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.012589 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.008590 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.008276 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.006923 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.011035 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.006945 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.008276 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.008816 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006845 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007004 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007078 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.009367 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.010473 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.008590 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.008276 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.009367 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.006944 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.010471 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.006923 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.008276 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.008816 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006844 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007003 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.011034 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197406 Printed all double excitations greater than 0.006422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9146 % Double Excitation Contribution : 3.0854 % ||T1||/||T2|| : 5.6045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.690502 | | 7 2 | 1 1 | 17 | | 0.690503 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.043891 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.043891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.196890 Printed all double excitations greater than 0.035131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6406 % Double Excitation Contribution : 6.3594 % ||T1||/||T2|| : 3.8373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.675805 | | 7 2 | 2 1 | 18 | | 0.675828 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.069633 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.080709 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.069624 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.080716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.193536 Printed all double excitations greater than 0.050436 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2000682137 5.4441330319 2 0.2381769217 6.4811237264 3 0.7496399058 20.3987394967 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.098805481122056 @@ 8 2 -109.060696773146063 @@ 8 3 -108.549233789018544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2706 % Double Excitation Contribution (+/-): 0.1804 % / 0.5490 % ||T1||/||T2|| : 11.6663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.694926 | | 7 2 | 1 1 | 17 | | 0.694913 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003771 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003772 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.005189 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.005844 | | 5 4 1 1 | 8 6 2 2 | 36 14 | (-) 1531 | 0.003798 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.005188 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.005844 | | 5 4 1 1 | 23 6 2 2 | 51 14 | (-) 1546 | 0.003798 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.007487 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.006231 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005956 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.007487 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.006231 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005957 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.013083 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.009685 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.008439 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005441 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.004279 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.015595 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.011161 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.009725 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.004136 | | 1 3 5 2 | 17 11 1 1 | 105 27 | (-) 3095 | 0.004196 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.013084 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.009686 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.008439 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005441 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.004279 | | 6 2 2 3 | 8 4 1 1 | 64 35 | (-) 3974 | 0.004196 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.012215 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.015593 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.008217 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.011161 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.007867 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.009725 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.004135 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.005352 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.008808 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.005777 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004267 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.003712 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003432 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.009143 | | 5 4 2 2 | 3 2 1 1 | 35 32 | (+) 8818 | 0.004677 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.006865 | | 5 4 2 2 | 5 2 1 1 | 37 32 | (+) 8820 | -0.003764 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.003545 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.006254 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.006834 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.005292 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004833 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.008737 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006083 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.005352 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004267 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.003712 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.008808 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.005777 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003431 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.008737 | | 7 1 1 2 | 3 10 2 1 | 19 40 | (+) 16189 | 0.004675 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.006865 | | 7 1 1 2 | 5 10 2 1 | 21 40 | (+) 16191 | -0.003764 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.006254 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.006834 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.005292 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.003545 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004833 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006083 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.009143 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.004904 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.004227 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.005259 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.004099 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.004330 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003460 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003724 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.004904 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.004227 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.007867 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.004099 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003724 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.004330 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.012216 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.008217 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.005260 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199269 Printed all double excitations greater than 0.003416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0471 % Double Excitation Contribution (+/-): 0.2168 % / 0.7361 % ||T1||/||T2|| : 10.1954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.696446 | | 7 2 | 1 1 | 17 | | 0.696452 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.021803 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.021803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019523 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2086 % Double Excitation Contribution (+/-): 0.4065 % / 1.3849 % ||T1||/||T2|| : 7.4043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.688756 | | 7 2 | 2 1 | 18 | | 0.688792 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.030585 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.036061 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.030580 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.036067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.198201 Printed all double excitations greater than 0.026768 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.2988736948485666 Iter. 1: Coupled cluster CCSD energy : -109.0685609735200359 Iter. 2: Coupled cluster CCSD energy : -109.1565796533420354 Iter. 3: Coupled cluster CCSD energy : -109.1620457061618339 Iter. 4: Coupled cluster CCSD energy : -109.1681924900956489 Iter. 5: Coupled cluster CCSD energy : -109.1702314814159394 Iter. 6: Coupled cluster CCSD energy : -109.1707468732978441 Iter. 7: Coupled cluster CCSD energy : -109.1709077613642194 Iter. 8: Coupled cluster CCSD energy : -109.1709629767360923 Iter. 9: Coupled cluster CCSD energy : -109.1709638835059621 Iter. 10: Coupled cluster CCSD energy : -109.1709638066121926 Iter. 11: Coupled cluster CCSD energy : -109.1709640806321460 Iter. 12: Coupled cluster CCSD energy : -109.1709639661796558 Iter. 13: Coupled cluster CCSD energy : -109.1709640741911755 Iter. 14: Coupled cluster CCSD energy : -109.1709640437337185 Iter. 15: Coupled cluster CCSD energy : -109.1709640879399217 Iter. 16: Coupled cluster CCSD energy : -109.1709641100448493 Iter. 17: Coupled cluster CCSD energy : -109.1709641223687441 Iter. 18: Coupled cluster CCSD energy : -109.1709641159447983 CCSD energy converged to within 0.10D-07 is -109.170964115945 Final 2-norm of the CC vector function: 1.51716967D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6816630468 Total RSTAR energy: -109.2988736948 Total CCSD energy: -109.1709641159 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3186074247 8.6697490457 2 0.4520130282 12.2999001776 3 0.4579236458 12.4607362640 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.852356691244850 @@ 1 2 -108.718951087767223 @@ 1 3 -108.713040470169716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3439 % Double Excitation Contribution : 98.6561 % ||T1||/||T2|| : 0.1167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.068631 | | 2 2 | 2 1 | 56 | | -0.026792 | | 3 3 | 1 1 | 70 | | -0.068631 | | 3 3 | 2 1 | 71 | | -0.026792 | | 5 5 | 1 1 | 85 | | -0.029825 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.387509 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.387509 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.023186 Printed all double excitations greater than 0.198652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.5715 % Double Excitation Contribution : 85.4285 % ||T1||/||T2|| : 0.4130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.250896 | | 3 3 | 1 1 | 70 | | -0.250896 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.567341 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.567341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8773 Printed all single excitations greater than 0.076345 Printed all double excitations greater than 0.184855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3626 % Double Excitation Contribution : 99.6374 % ||T1||/||T2|| : 0.0603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.037613 | | 2 2 | 2 1 | 56 | | 0.012712 | | 3 3 | 1 1 | 70 | | -0.037613 | | 3 3 | 2 1 | 71 | | -0.012712 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.659008 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.659008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.012043 Printed all double excitations greater than 0.199637 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5067514715 13.7894089906 2 0.5272357781 14.3468153262 3 0.5655665878 15.3898497162 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.664212644421525 @@ 1 2 -108.643728337876894 @@ 1 3 -108.605397528170968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.1710 % Double Excitation Contribution (+/-): 64.3643 % / 13.4647 % ||T1||/||T2|| : 0.5337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.271809 | | 3 3 | 1 1 | 70 | | -0.271809 | | 5 5 | 1 1 | 85 | | 0.198339 | | 5 5 | 2 1 | 86 | | -0.097207 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.199507 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.199507 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.745906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9124 Printed all single excitations greater than 0.094172 Printed all double excitations greater than 0.176442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2733 % Double Excitation Contribution (+/-): 0.3905 % / 1.3362 % ||T1||/||T2|| : 7.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.958222 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.037940 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.037940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.198266 Printed all double excitations greater than 0.026281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.0764 % Double Excitation Contribution (+/-): 1.1850 % / 38.7387 % ||T1||/||T2|| : 1.2267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | 0.676240 | | 5 5 | 2 1 | 86 | | -0.311530 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.373651 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | 0.194040 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.373651 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | 0.194040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.155018 Printed all double excitations greater than 0.126370 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3921004140 10.6695950130 2 0.4998450370 13.6014753475 3 0.5239538112 14.2575084655 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.778863701988996 @@ 2 2 -108.671119078933756 @@ 2 3 -108.647010304720482 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8516 % Double Excitation Contribution : 63.1484 % ||T1||/||T2|| : 0.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.586853 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.182101 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.595435 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.426468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.121411 Printed all double excitations greater than 0.158932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5050 % Double Excitation Contribution : 65.4950 % ||T1||/||T2|| : 0.7258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.141741 | | 6 5 | 1 1 | 66 | | 0.559984 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.566972 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.473567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.117482 Printed all double excitations greater than 0.161858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0196 % Double Excitation Contribution : 54.9804 % ||T1||/||T2|| : 0.9049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.364244 | | 6 5 | 1 1 | 66 | | 0.545114 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | -0.414314 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.479230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.134193 Printed all double excitations greater than 0.148298 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3716719235 10.1137075101 2 0.3859863444 10.5032227159 3 0.4499086122 12.2426361070 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.799292192456406 @@ 2 2 -108.784977771593219 @@ 2 3 -108.721055503707049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5403 % Double Excitation Contribution (+/-): 0.1383 % / 9.3214 % ||T1||/||T2|| : 3.0937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.935084 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.157111 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.210678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.190305 Printed all double excitations greater than 0.061513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5817 % Double Excitation Contribution (+/-): 9.9305 % / 82.4878 % ||T1||/||T2|| : 0.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.062771 | | 2 1 | 1 2 | 16 | | -0.160116 | | 6 5 | 1 1 | 66 | | 0.194559 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.302456 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.615692 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.614205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.055070 Printed all double excitations greater than 0.192269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4895 % Double Excitation Contribution (+/-): 32.1165 % / 36.3940 % ||T1||/||T2|| : 0.6780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.542394 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.551047 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.453382 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.344512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.112231 Printed all double excitations greater than 0.165542 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3921004140 10.6695950130 2 0.4998450370 13.6014753475 3 0.5239538112 14.2575084655 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.778863701988996 @@ 3 2 -108.671119078933756 @@ 3 3 -108.647010304720496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8516 % Double Excitation Contribution : 63.1484 % ||T1||/||T2|| : 0.7639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.586853 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.595435 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.182101 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.426468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.121411 Printed all double excitations greater than 0.158932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5050 % Double Excitation Contribution : 65.4950 % ||T1||/||T2|| : 0.7258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.141741 | | 7 5 | 1 1 | 66 | | 0.559984 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.473567 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.566972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.117482 Printed all double excitations greater than 0.161858 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.2575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.0196 % Double Excitation Contribution : 54.9804 % ||T1||/||T2|| : 0.9049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.364244 | | 7 5 | 1 1 | 66 | | 0.545114 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | -0.414314 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.479230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.134193 Printed all double excitations greater than 0.148298 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3716719235 10.1137075101 2 0.3859863444 10.5032227159 3 0.4499086122 12.2426361070 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.799292192456420 @@ 3 2 -108.784977771593233 @@ 3 3 -108.721055503707049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5403 % Double Excitation Contribution (+/-): 0.1383 % / 9.3214 % ||T1||/||T2|| : 3.0937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.935084 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.157111 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.210678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.190305 Printed all double excitations greater than 0.061513 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.5817 % Double Excitation Contribution (+/-): 9.9305 % / 82.4878 % ||T1||/||T2|| : 0.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.062771 | | 3 1 | 1 2 | 16 | | -0.160116 | | 7 5 | 1 1 | 66 | | 0.194559 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.615692 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.302456 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.614205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.055070 Printed all double excitations greater than 0.192269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4895 % Double Excitation Contribution (+/-): 32.1165 % / 36.3940 % ||T1||/||T2|| : 0.6780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.542394 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.453382 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.551047 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.344512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.112231 Printed all double excitations greater than 0.165542 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3791619575 10.3175217024 2 0.4520129185 12.2998971927 3 0.4579234521 12.4607309938 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.791802158479200 @@ 4 2 -108.718951197462644 @@ 4 3 -108.713040663845931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0305 % Double Excitation Contribution : 99.9695 % ||T1||/||T2|| : 0.0175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011787 | | 2 3 | 11 1 | 42 | | 0.003578 | | 3 2 | 5 1 | 21 | | -0.011787 | | 3 2 | 11 1 | 27 | | -0.003578 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.489233 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.489235 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.489233 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.489234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.003492 Printed all double excitations greater than 0.199970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4775 % Double Excitation Contribution : 91.5225 % ||T1||/||T2|| : 0.3043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.191371 | | 3 2 | 1 1 | 17 | | -0.191371 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.550205 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.315274 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | 0.315274 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.550206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9367 Printed all single excitations greater than 0.058232 Printed all double excitations greater than 0.191335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1879 % Double Excitation Contribution : 99.8121 % ||T1||/||T2|| : 0.0434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.027074 | | 2 3 | 2 1 | 33 | | 0.009149 | | 3 2 | 1 1 | 17 | | 0.027074 | | 3 2 | 2 1 | 18 | | 0.009149 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.361871 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.587490 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.587491 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.361871 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.008669 Printed all double excitations greater than 0.199812 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3173183789 8.6346723250 2 0.3766760201 10.2498759069 3 0.4743263442 12.9070763926 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.853645737048936 @@ 4 2 -108.794288095796929 @@ 4 3 -108.696637771757167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3379 % Double Excitation Contribution (+/-): 0.0759 % / 99.5862 % ||T1||/||T2|| : 0.0582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.035945 | | 3 2 | 1 1 | 17 | | -0.035945 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.488724 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.481303 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.481303 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.488724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.011626 Printed all double excitations greater than 0.199662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4196 % Double Excitation Contribution (+/-): 0.1776 % / 98.4028 % ||T1||/||T2|| : 0.1200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.078526 | | 3 2 | 1 1 | 17 | | -0.078526 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.496150 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.470306 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.470306 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.496150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.023829 Printed all double excitations greater than 0.198575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.8026 % Double Excitation Contribution (+/-): 6.3430 % / 72.8545 % ||T1||/||T2|| : 0.5125 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.300673 | | 3 2 | 1 1 | 17 | | 0.300673 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.250421 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.369604 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.399004 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.399004 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.369604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9139 Printed all single excitations greater than 0.091220 Printed all double excitations greater than 0.177986 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1983487473 5.3973439706 2 0.3279622407 8.9243065385 3 0.5456284686 14.8473058957 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.972615368633882 @@ 5 2 -108.843001875226349 @@ 5 3 -108.625335647318281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2171 % Double Excitation Contribution : 4.7829 % ||T1||/||T2|| : 4.4618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.683063 | | 7 3 | 1 1 | 73 | | -0.683063 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 56 | 6327 | -0.064716 | | 5 2 1 2 | 3 2 1 1 | 3 56 | 6328 | -0.049499 | | 7 3 3 3 | 12 2 1 1 | 84 71 | 8134 | 0.064716 | | 7 3 3 3 | 13 2 1 1 | 85 71 | 8135 | 0.049499 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.057779 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.057779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5142 % Double Excitation Contribution : 4.4858 % ||T1||/||T2|| : 4.6144 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 | | -0.551409 | | 5 1 | 2 2 | 30 | | 0.350007 | | 6 2 | 1 1 | 57 | | 0.504201 | | 7 3 | 1 1 | 73 | | 0.504201 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.047776 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.047776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.195463 Printed all double excitations greater than 0.042359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.8473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0256 % Double Excitation Contribution : 5.9744 % ||T1||/||T2|| : 3.9671 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 | | 0.785825 | | 5 1 | 2 2 | 30 | | 0.269612 | | 6 2 | 1 1 | 57 | | 0.288256 | | 7 3 | 1 1 | 73 | | 0.288256 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 3 1 1 2 | 59 28 | 3164 | -0.052820 | | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.066529 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.070880 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.070880 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.054628 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.054628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.193934 Printed all double excitations greater than 0.048885 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0618269645 1.6823972859 2 0.1250210855 3.4019967911 3 0.3543863145 9.6433421637 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.109137151431000 @@ 5 2 -109.045943030472429 @@ 5 3 -108.816577801405089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4052 % Double Excitation Contribution (+/-): 0.1722 % / 0.4226 % ||T1||/||T2|| : 12.9277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.690616 | | 7 3 | 1 1 | 73 | | 0.690616 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004198 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003593 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004198 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003593 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003880 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.004902 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006122 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005452 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004992 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003880 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004902 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006122 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005452 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004992 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.007086 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.003376 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.004847 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.003190 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003689 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004156 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.008071 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.004847 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.008890 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.005994 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006714 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.004806 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003187 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003339 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003289 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.007086 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003376 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.003190 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003689 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004156 | | 5 5 1 5 | 21 3 1 1 | 21 87 | (-) 9911 | 0.003167 | | 5 5 1 5 | 8 3 2 1 | 36 87 | (-) 9926 | 0.003167 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006620 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003790 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004396 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003545 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004396 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003477 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.010351 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.004920 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004074 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006382 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.010351 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006382 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003316 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.003890 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003338 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.003678 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003243 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.012354 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003491 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005328 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004541 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005462 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004237 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.003701 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.010553 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006707 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003325 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.010553 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006707 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006671 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003733 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003590 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003691 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003396 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006620 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003790 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.010351 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.003678 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003243 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004396 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003545 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003477 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006382 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.010351 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.004920 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004074 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006382 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003890 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003316 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003338 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004396 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.010553 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006707 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005328 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004541 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005462 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004237 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006671 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003325 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003733 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003590 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.003701 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.010553 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006707 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.012354 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003491 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003691 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003396 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.008071 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.008890 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.005994 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006714 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.004806 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003187 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003339 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.199404 Printed all double excitations greater than 0.003085 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2931 % Double Excitation Contribution (+/-): 0.0928 % / 0.6141 % ||T1||/||T2|| : 11.8515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.694584 | | 7 3 | 1 1 | 73 | | 0.694584 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.017091 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.017091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.016816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8089 % Double Excitation Contribution (+/-): 0.2020 % / 0.9891 % ||T1||/||T2|| : 9.1082 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 | | 0.854317 | | 5 1 | 2 2 | 30 | | -0.471749 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.031058 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.031058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021827 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2002870552 5.4500880100 2 0.4012238587 10.9178565724 3 0.6114546087 16.6385262831 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.970677060794429 @@ 6 2 -108.769740257277292 @@ 6 3 -108.559509507290201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5169 % Double Excitation Contribution : 5.4831 % ||T1||/||T2|| : 4.1519 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 | | 0.960977 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051165 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.051563 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.120285 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.070494 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.047754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8993 % Double Excitation Contribution : 4.1007 % ||T1||/||T2|| : 4.8359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.875806 | | 5 2 | 2 1 | 34 | | -0.403328 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.058681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3718 % Double Excitation Contribution : 19.6282 % ||T1||/||T2|| : 2.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.287528 | | 5 2 | 2 1 | 34 | | 0.760674 | | 6 1 | 1 1 | 1 | | 0.348570 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.254719 | | 7 1 3 2 | 10 10 1 1 | 82 40 | 4567 | -0.166646 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.164961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.179301 Printed all double excitations greater than 0.088607 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1572994801 4.2803365882 2 0.3546880243 9.6515521042 3 0.6095946398 16.5879139566 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.013664635876495 @@ 6 2 -108.816276091633995 @@ 6 3 -108.561369476118614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.1850 % / 1.0480 % ||T1||/||T2|| : 8.9499 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 | | 0.978971 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.023320 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.028778 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.042004 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.024097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0574 % Double Excitation Contribution (+/-): 0.1296 % / 0.8130 % ||T1||/||T2|| : 10.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.867540 | | 5 2 | 2 1 | 34 | | -0.443261 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.023398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3522 % Double Excitation Contribution (+/-): 0.2768 % / 2.3710 % ||T1||/||T2|| : 6.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.443275 | | 5 2 | 2 1 | 34 | | 0.850998 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.042609 | | 7 1 3 2 | 10 10 1 1 | 82 40 | (-) 4567 | -0.048650 | | 1 1 5 2 | 25 21 1 1 | 113 51 | (-) 5863 | -0.045252 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | -0.063493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032544 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2002870552 5.4500880100 2 0.4012238587 10.9178565724 3 0.6114546087 16.6385262831 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.970677060794429 @@ 7 2 -108.769740257277292 @@ 7 3 -108.559509507290201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5169 % Double Excitation Contribution : 5.4831 % ||T1||/||T2|| : 4.1519 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 | | 0.960977 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.051165 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.051563 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.070494 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.120285 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.047754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.9179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8993 % Double Excitation Contribution : 4.1007 % ||T1||/||T2|| : 4.8359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.875806 | | 5 3 | 2 1 | 42 | | -0.403328 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.058681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195856 Printed all double excitations greater than 0.040501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3718 % Double Excitation Contribution : 19.6282 % ||T1||/||T2|| : 2.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.287528 | | 5 3 | 2 1 | 42 | | 0.760674 | | 7 1 | 1 1 | 1 | | 0.348570 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | 5871 | -0.166646 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.254719 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.164961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.179301 Printed all double excitations greater than 0.088607 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1572994801 4.2803365882 2 0.3546880243 9.6515521042 3 0.6095946398 16.5879139566 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.013664635876509 @@ 7 2 -108.816276091633995 @@ 7 3 -108.561369476118614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7670 % Double Excitation Contribution (+/-): 0.1850 % / 1.0480 % ||T1||/||T2|| : 8.9499 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 | | 0.978971 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.023320 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.042004 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.028778 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.024097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022208 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0574 % Double Excitation Contribution (+/-): 0.1296 % / 0.8130 % ||T1||/||T2|| : 10.2513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.867540 | | 5 3 | 2 1 | 42 | | -0.443261 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.023398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.199055 Printed all double excitations greater than 0.019417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3522 % Double Excitation Contribution (+/-): 0.2768 % / 2.3710 % ||T1||/||T2|| : 6.0637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.443275 | | 5 3 | 2 1 | 42 | | 0.850998 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 14 1 1 | 6 52 | (-) 5871 | -0.048650 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.042609 | | 1 1 5 3 | 2 2 1 1 | 90 40 | (-) 4575 | -0.045252 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.063493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.197334 Printed all double excitations greater than 0.032544 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1760011551 4.7892350533 2 0.1983490307 5.3973516814 3 0.7058842415 19.2080873035 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.994962960826612 @@ 8 2 -108.972615085268842 @@ 8 3 -108.465079874434892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6944 % Double Excitation Contribution : 3.3056 % ||T1||/||T2|| : 5.4084 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.687470 | | 7 2 | 1 1 | 17 | | -0.687470 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.007663 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.007663 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.009325 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.009325 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.011907 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.010166 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.009751 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.011907 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.010166 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.009751 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.010863 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.034634 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.018861 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.017643 | | 5 3 1 2 | 26 11 2 1 | 54 27 | 3044 | 0.007425 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010782 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010505 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007646 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.027287 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.023712 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.017687 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010782 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.011811 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.007840 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.012630 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007890 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.034634 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.018861 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.017643 | | 5 2 1 3 | 13 4 1 1 | 13 35 | 3923 | -0.007425 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010782 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.011811 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.007840 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010505 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007646 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.012630 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007890 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.010863 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.027287 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.023712 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.017687 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010782 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012571 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007707 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.020897 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008208 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012696 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.020897 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012696 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008208 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008477 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008477 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.021475 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.021475 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013532 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013532 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012571 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007707 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008208 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008208 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.020897 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012696 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.020897 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012696 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.021475 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008477 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008477 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.021475 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013532 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013532 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.010863 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.012968 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010782 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.024769 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.016658 | | 8 1 1 1 | 8 7 2 2 | 16 34 | 21520 | -0.012924 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008339 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015427 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008582 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010782 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.011811 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007377 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007743 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.007840 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.017422 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.021510 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013302 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.010863 | | 8 2 1 2 | 1 12 1 1 | 1 66 | 23297 | 0.012924 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010782 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | -0.017422 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.021510 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.012968 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008582 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013302 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008339 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010782 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.011811 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007377 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.007840 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.024769 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.016658 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015427 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196667 Printed all double excitations greater than 0.007273 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2172 % Double Excitation Contribution : 4.7828 % ||T1||/||T2|| : 4.4618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.683062 | | 7 2 | 1 1 | 17 | | 0.683062 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.057779 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.057779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.195159 Printed all double excitations greater than 0.043739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.6490 % Double Excitation Contribution : 13.3510 % ||T1||/||T2|| : 2.5476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.647827 | | 7 2 | 2 1 | 18 | | 0.647838 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.103526 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.101453 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.103525 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.101455 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.129125 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.088916 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.088914 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.129124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.186171 Printed all double excitations greater than 0.073078 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1250205306 3.4019816932 2 0.1631183933 4.4386772720 3 0.7066193793 19.2280914197 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.045943585310511 @@ 8 2 -109.007845722638223 @@ 8 3 -108.464344736669730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2931 % Double Excitation Contribution (+/-): 0.0928 % / 0.6141 % ||T1||/||T2|| : 11.8513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.694583 | | 7 2 | 1 1 | 17 | | 0.694583 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.004175 | | 5 4 1 1 | 19 1 1 1 | 19 1 | (-) 19 | -0.003616 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.004175 | | 5 4 1 1 | 6 1 2 1 | 34 1 | (-) 34 | -0.003616 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.004153 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004936 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.004153 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004936 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006615 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005411 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.005244 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006615 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005411 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.005244 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.008666 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.007163 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.005443 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005555 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003802 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.014546 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.008939 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.008056 | | 6 3 2 2 | 13 11 1 1 | 69 27 | (-) 3059 | -0.003490 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.008666 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.007163 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.005443 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005555 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003802 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.014546 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.008939 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.008056 | | 1 2 5 3 | 25 3 1 1 | 113 34 | (-) 3908 | -0.003490 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006334 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003855 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.010583 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.003967 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003528 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006431 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.004997 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004147 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003557 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003471 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.003857 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.012790 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003522 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005249 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004113 | | 5 4 2 2 | 1 3 1 1 | 33 33 | (+) 8899 | -0.003573 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005286 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003671 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003462 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003528 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.003865 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.004794 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003414 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.010499 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006662 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003563 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003383 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006334 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003855 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003528 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.003857 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.004997 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004147 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.010583 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006431 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003471 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003557 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.003967 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.010499 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005249 | | 7 1 1 2 | 1 11 2 1 | 17 41 | (+) 16270 | -0.003573 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005286 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003671 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004113 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003462 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003414 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.003865 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003528 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.004794 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006662 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.012790 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003522 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003563 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003383 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005101 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005322 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003473 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.009548 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.006346 | | 8 1 1 1 | 8 7 2 2 | 16 34 | (-) 21520 | -0.005074 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.006924 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.003971 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005673 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.005817 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003639 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003886 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.003893 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.006683 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.004039 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005101 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005322 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003473 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (-) 23297 | -0.005074 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005673 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.006683 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.003971 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.004039 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.005817 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003639 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.003893 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.009548 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.006346 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.006924 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199292 Printed all double excitations greater than 0.003363 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8691 % Double Excitation Contribution (+/-): 0.1098 % / 1.0211 % ||T1||/||T2|| : 9.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.694953 | | 7 2 | 1 1 | 17 | | 0.694953 | +-----------------------------------------------------------------------------+ | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.028748 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.028748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021269 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5027 % Double Excitation Contribution (+/-): 0.3932 % / 3.1041 % ||T1||/||T2|| : 5.2530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.680752 | | 7 2 | 2 1 | 18 | | 0.680759 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | 0.038311 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | 0.060270 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | 0.038311 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | 0.060271 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | -0.040673 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | -0.040673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196472 Printed all double excitations greater than 0.037402 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 112 Number of t2 amplitudes : 29693 Total number of amplitudes in ccsd : 29805 Iter. 1: Coupled cluster RSTAR energy : -109.1709641159447983 Iter. 1: Coupled cluster CC3 energy : -109.2361621182825786 Iter. 2: Coupled cluster CC3 energy : -109.2178498646931075 Iter. 3: Coupled cluster CC3 energy : -109.2199327098282424 Iter. 4: Coupled cluster CC3 energy : -109.2206540887843005 Iter. 5: Coupled cluster CC3 energy : -109.2210900963623317 Iter. 6: Coupled cluster CC3 energy : -109.2213394905848673 Iter. 7: Coupled cluster CC3 energy : -109.2214142034992648 Iter. 8: Coupled cluster CC3 energy : -109.2214313255633016 Iter. 9: Coupled cluster CC3 energy : -109.2214343460918826 Iter. 10: Coupled cluster CC3 energy : -109.2214330803483620 Iter. 11: Coupled cluster CC3 energy : -109.2214341063369432 Iter. 12: Coupled cluster CC3 energy : -109.2214341660356069 Iter. 13: Coupled cluster CC3 energy : -109.2214342737539141 Iter. 14: Coupled cluster CC3 energy : -109.2214343233685412 Iter. 15: Coupled cluster CC3 energy : -109.2214343495509183 Iter. 16: Coupled cluster CC3 energy : -109.2214343591446806 CC3 energy converged to within 0.10D-07 is -109.221434359145 Final 2-norm of the CC vector function: 3.16032302D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6816630468 Total RSTAR energy: -109.1709641159 Total CC3 energy: -109.2214343591 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29805 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.457924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2400895843 6.5331699241 2 0.3687705390 10.0347568224 3 0.3810606616 10.3691880693 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.981344774811561 @@ 1 2 -108.852663820130260 @@ 1 3 -108.840373697573398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8931 % Double Excitation Contribution : 99.1069 % ||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 | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.021874 | | 2 2 | 1 1 | 55 | | -0.055751 | | 2 2 | 2 1 | 56 | | -0.022201 | | 3 3 | 1 1 | 70 | | -0.055751 | | 3 3 | 2 1 | 71 | | -0.022201 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384106 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384106 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.018900 Printed all double excitations greater than 0.199105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5358 % Double Excitation Contribution : 99.4642 % ||T1||/||T2|| : 0.0734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.043455 | | 2 2 | 2 1 | 56 | | 0.018486 | | 3 3 | 1 1 | 70 | | -0.043455 | | 3 3 | 2 1 | 71 | | -0.018486 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.275825 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.275825 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.583551 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.583551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9153 Printed all single excitations greater than 0.014640 Printed all double excitations greater than 0.199463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1264 % Double Excitation Contribution : 94.8736 % ||T1||/||T2|| : 0.2325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.144504 | | 2 2 | 2 1 | 56 | | 0.052404 | | 3 3 | 1 1 | 70 | | -0.144504 | | 3 3 | 2 1 | 71 | | -0.052404 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.512913 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.512913 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.346389 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.346389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9019 Printed all single excitations greater than 0.045283 Printed all double excitations greater than 0.194806 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= 0.381061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242748 6.605507 2 0.372044 10.123839 3 0.383543 10.436736 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= 0.383543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242667 6.603295 2 0.371944 10.121106 3 0.383469 10.434733 Converged root to diff. 0.000074 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.837964958516821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9086 % Double Excitation Contribution : 99.0914 % ||T1||/||T2|| : 0.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.021572 | | 2 2 | 1 1 | 55 | | -0.056300 | | 2 2 | 2 1 | 56 | | -0.022394 | | 3 3 | 1 1 | 70 | | -0.056300 | | 3 3 | 2 1 | 71 | | -0.022394 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384226 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384226 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.019064 Printed all double excitations greater than 0.199089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5566 % Double Excitation Contribution : 99.4434 % ||T1||/||T2|| : 0.0748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.044615 | | 2 2 | 2 1 | 56 | | 0.018593 | | 3 3 | 1 1 | 70 | | -0.044615 | | 3 3 | 2 1 | 71 | | -0.018593 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.273494 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.273494 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.586616 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.586616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9179 Printed all single excitations greater than 0.014921 Printed all double excitations greater than 0.199443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3647 % Double Excitation Contribution : 94.6353 % ||T1||/||T2|| : 0.2381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.148129 | | 2 2 | 2 1 | 56 | | 0.053142 | | 3 3 | 1 1 | 70 | | -0.148129 | | 3 3 | 2 1 | 71 | | -0.053142 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.514729 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.514729 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | -0.342449 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | 0.342449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9022 Printed all single excitations greater than 0.046324 Printed all double excitations greater than 0.194561 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= 0.371944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243033 6.613278 2 0.372417 10.133980 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= 0.372417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.243030 6.613194 2 0.372398 10.133469 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.849036217604706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9097 % Double Excitation Contribution : 99.0903 % ||T1||/||T2|| : 0.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.021554 | | 2 2 | 1 1 | 55 | | -0.056335 | | 2 2 | 2 1 | 56 | | -0.022418 | | 3 3 | 1 1 | 70 | | -0.056335 | | 3 3 | 2 1 | 71 | | -0.022418 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384243 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384243 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.749135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.019076 Printed all double excitations greater than 0.199088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5626 % Double Excitation Contribution : 99.4374 % ||T1||/||T2|| : 0.0752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.044918 | | 2 2 | 2 1 | 56 | | 0.018644 | | 3 3 | 1 1 | 70 | | -0.044918 | | 3 3 | 2 1 | 71 | | -0.018644 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | -0.273558 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.273558 | | 7 7 2 2 | 1 1 1 1 | 17 17 | 28250 | 0.586734 | | 6 6 3 3 | 1 1 1 1 | 33 33 | 28658 | -0.586734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9181 Printed all single excitations greater than 0.015002 Printed all double excitations greater than 0.199437 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.243030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247134 6.724847 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247020 6.721743 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247023 6.721836 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.974411441943630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9340 % Double Excitation Contribution : 99.0660 % ||T1||/||T2|| : 0.0971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.021114 | | 2 2 | 1 1 | 55 | | -0.057166 | | 2 2 | 2 1 | 56 | | -0.022714 | | 3 3 | 1 1 | 70 | | -0.057166 | | 3 3 | 2 1 | 71 | | -0.022714 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 57 57 | 16108 | 0.384507 | | 7 7 3 3 | 1 1 1 1 | 73 73 | 17156 | 0.384507 | | 6 7 3 2 | 1 1 1 1 | 33 17 | 28642 | 0.748730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9297 Printed all single excitations greater than 0.019328 Printed all double excitations greater than 0.199064 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 59498 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.565567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4065099234 11.0616977097 2 0.4734607023 12.8835210776 3 0.5057974374 13.7634484011 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.814924435784889 @@ 1 2 -108.747973656881911 @@ 1 3 -108.715636921759824 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9012 % Double Excitation Contribution (+/-): 78.7412 % / 18.3576 % ||T1||/||T2|| : 0.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.037003 | | 2 2 | 1 1 | 55 | | -0.047443 | | 3 3 | 1 1 | 70 | | -0.047443 | | 5 5 | 1 1 | 85 | | 0.122230 | | 5 5 | 2 1 | 86 | | -0.066059 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.236100 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.236100 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.810691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8910 Printed all single excitations greater than 0.034066 Printed all double excitations greater than 0.197077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8835 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9617 % Double Excitation Contribution (+/-): 0.9691 % / 82.0692 % ||T1||/||T2|| : 0.4520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.176733 | | 5 5 | 1 1 | 85 | | 0.326782 | | 5 5 | 2 1 | 86 | | -0.130258 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.553846 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | 0.280972 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.553846 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | 0.280972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.082369 Printed all double excitations greater than 0.182251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6232 % Double Excitation Contribution (+/-): 0.4500 % / 1.9267 % ||T1||/||T2|| : 6.4089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.960218 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.038264 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.038264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030834 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= 0.505797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409494 11.142892 2 0.475942 12.951041 3 0.506903 13.793540 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= 0.506903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.409443 11.141518 2 0.475902 12.949949 3 0.506888 13.793131 Converged root to diff. 0.000015 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.714546117331267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0831 % Double Excitation Contribution (+/-): 78.6110 % / 18.3059 % ||T1||/||T2|| : 0.1784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.037933 | | 2 2 | 1 1 | 55 | | -0.053450 | | 3 3 | 1 1 | 70 | | -0.053450 | | 5 5 | 1 1 | 85 | | 0.123359 | | 5 5 | 2 1 | 86 | | -0.066574 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.235714 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.235714 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.810116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8912 Printed all single excitations greater than 0.035117 Printed all double excitations greater than 0.196893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4137 % Double Excitation Contribution (+/-): 0.9559 % / 81.6304 % ||T1||/||T2|| : 0.4592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.182564 | | 5 5 | 1 1 | 85 | | 0.329918 | | 5 5 | 2 1 | 86 | | -0.131446 | +-----------------------------------------------------------------------------+ | 5 6 2 1 | 1 1 1 2 | 33 17 | (-) 21670 | -0.551899 | | 5 6 2 1 | 2 1 1 2 | 34 17 | (-) 21703 | 0.280911 | | 5 7 3 1 | 1 1 1 2 | 41 17 | (-) 25448 | -0.551899 | | 5 7 3 1 | 2 1 1 2 | 42 17 | (-) 25489 | 0.280911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.083460 Printed all double excitations greater than 0.181754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.7931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6291 % Double Excitation Contribution (+/-): 0.4472 % / 1.9238 % ||T1||/||T2|| : 6.4169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.959986 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 1 1 1 1 | 89 57 | (-) 18428 | -0.038241 | | 1 7 5 3 | 1 1 1 1 | 89 73 | (-) 18444 | -0.038241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030796 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= 0.475902 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242212 6.590922 2 0.410926 11.181877 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= 0.410926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244439 6.651531 2 0.413915 11.263208 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= 0.413915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244339 6.648796 2 0.413781 11.259542 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= 0.413781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244343 6.648920 2 0.413786 11.259695 Converged root to diff. -0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.807648183213601 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2893 % Double Excitation Contribution (+/-): 0.0666 % / 99.6441 % ||T1||/||T2|| : 0.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.033216 | | 2 2 | 5 1 | 59 | | -0.011027 | | 3 3 | 1 1 | 70 | | 0.033217 | | 3 3 | 5 1 | 74 | | 0.011027 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.969294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.010757 Printed all double excitations greater than 0.199711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3729 % Double Excitation Contribution (+/-): 78.3983 % / 18.2289 % ||T1||/||T2|| : 0.1868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.039277 | | 2 2 | 1 1 | 55 | | -0.061921 | | 3 3 | 1 1 | 70 | | -0.061921 | | 5 5 | 1 1 | 85 | | 0.125123 | | 5 5 | 2 1 | 86 | | -0.067368 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 16080 | 0.235130 | | 7 5 3 1 | 1 1 1 2 | 73 29 | (-) 17112 | 0.235130 | | 7 6 3 2 | 1 1 1 1 | 73 57 | (+) 17140 | 0.809204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8915 Printed all single excitations greater than 0.036731 Printed all double excitations greater than 0.196598 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249689 6.794389 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249529 6.790042 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249534 6.790172 Converged root to diff. -0.000005 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.971900120499583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2904 % Double Excitation Contribution (+/-): 0.0665 % / 99.6431 % ||T1||/||T2|| : 0.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.033266 | | 2 2 | 5 1 | 59 | | -0.011058 | | 3 3 | 1 1 | 70 | | 0.033266 | | 3 3 | 5 1 | 74 | | 0.011058 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 33 17 | (-) 28642 | 0.969188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.010778 Printed all double excitations greater than 0.199709 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.523954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3062327388 8.3330167126 2 0.4092147217 11.1352990161 3 0.4745517443 12.9132098412 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.915201620363788 @@ 2 2 -108.812219637460871 @@ 2 3 -108.746882614862812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0517 % Double Excitation Contribution : 87.9483 % ||T1||/||T2|| : 0.3702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.071294 | | 6 5 | 1 1 | 66 | | 0.330214 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210568 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.680204 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.555944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.069431 Printed all double excitations greater than 0.187562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3112 % Double Excitation Contribution : 96.6888 % ||T1||/||T2|| : 0.1851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.048027 | | 2 1 | 1 2 | 16 | | -0.049192 | | 6 5 | 1 1 | 66 | | 0.161798 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.397623 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.816951 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.264651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.036393 Printed all double excitations greater than 0.196661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9784 % Double Excitation Contribution : 36.0216 % ||T1||/||T2|| : 1.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.783764 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.282748 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.231069 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.221278 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.148078 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.182210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.159973 Printed all double excitations greater than 0.120036 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= 0.474552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308610 8.397707 2 0.411579 11.199636 3 0.475698 12.944400 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= 0.475698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308556 8.396242 2 0.411526 11.198182 3 0.475679 12.943896 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.745754910094078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3501 % Double Excitation Contribution : 87.6499 % ||T1||/||T2|| : 0.3754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.072208 | | 6 5 | 1 1 | 66 | | 0.334354 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.210021 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.679423 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.554533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.070285 Printed all double excitations greater than 0.187243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4767 % Double Excitation Contribution : 96.5233 % ||T1||/||T2|| : 0.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.049529 | | 2 1 | 1 2 | 16 | | -0.049802 | | 6 5 | 1 1 | 66 | | 0.166072 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.394304 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.816498 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.267109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.037292 Printed all double excitations greater than 0.196493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.4013 % Double Excitation Contribution : 35.5987 % ||T1||/||T2|| : 1.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.786598 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.272562 | | 6 5 1 1 | 2 18 1 2 | 2 46 | 17183 | -0.230868 | | 5 5 2 1 | 25 1 1 1 | 57 1 | 13503 | 0.220782 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.148617 | | 7 7 2 1 | 9 9 1 2 | 25 25 | 24360 | -0.119620 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.183401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.160501 Printed all double excitations greater than 0.119329 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= 0.411526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311478 8.475755 2 0.414446 11.277639 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= 0.414446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311351 8.472283 2 0.414317 11.274136 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= 0.414317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311357 8.472444 2 0.414322 11.274288 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 -108.807111873142517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7213 % Double Excitation Contribution : 87.2787 % ||T1||/||T2|| : 0.3818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.073267 | | 6 5 | 1 1 | 66 | | 0.339444 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.209400 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.678448 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.552737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.071334 Printed all double excitations greater than 0.186846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6933 % Double Excitation Contribution : 96.3067 % ||T1||/||T2|| : 0.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.051453 | | 2 1 | 1 2 | 16 | | -0.050412 | | 6 5 | 1 1 | 66 | | 0.171554 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.390248 | | 8 7 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.815832 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | -0.270163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.038436 Printed all double excitations greater than 0.196272 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315695 8.590488 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315523 8.585826 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315530 8.586018 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.905903976836669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2859 % Double Excitation Contribution : 86.7141 % ||T1||/||T2|| : 0.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.074815 | | 6 5 | 1 1 | 66 | | 0.347045 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.208495 | | 2 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.677006 | | 6 5 3 3 | 9 8 1 1 | 41 48 | 25664 | 0.549931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.072900 Printed all double excitations greater than 0.186241 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.449909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2860040158 7.7825651586 2 0.3159341634 8.5970059060 3 0.3818820961 10.3915404391 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.935430343378485 @@ 2 2 -108.905500195719426 @@ 2 3 -108.839552263074054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7307 % Double Excitation Contribution (+/-): 9.0044 % / 87.2649 % ||T1||/||T2|| : 0.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.115986 | | 2 1 | 2 2 | 17 | | -0.050502 | | 2 1 | 3 2 | 18 | | 0.040353 | | 6 5 | 1 1 | 66 | | -0.133825 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.287377 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604533 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.660962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.038630 Printed all double excitations greater than 0.196234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8471 % Double Excitation Contribution (+/-): 22.2523 % / 40.9005 % ||T1||/||T2|| : 0.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.596510 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.458881 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.504137 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.187988 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.299242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.121404 Printed all double excitations greater than 0.158938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.4825 % Double Excitation Contribution (+/-): 4.5218 % / 49.9957 % ||T1||/||T2|| : 0.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.650545 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.202682 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.153398 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.354537 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.559594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.134881 Printed all double excitations greater than 0.147672 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= 0.381882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289199 7.869513 2 0.319272 8.687828 3 0.384529 10.463562 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= 0.384529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289078 7.866226 2 0.319147 8.684434 3 0.384433 10.460949 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.837001554993634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7171 % Double Excitation Contribution (+/-): 8.9575 % / 87.3254 % ||T1||/||T2|| : 0.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.117545 | | 2 1 | 2 2 | 17 | | -0.050666 | | 2 1 | 3 2 | 18 | | 0.040574 | | 6 5 | 1 1 | 66 | | -0.131674 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.286615 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604425 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.038559 Printed all double excitations greater than 0.196248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6454 % Double Excitation Contribution (+/-): 21.5178 % / 39.8368 % ||T1||/||T2|| : 0.7936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.610838 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.451134 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.497753 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.190197 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.291376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.124331 Printed all double excitations greater than 0.156658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1266 % Double Excitation Contribution (+/-): 5.2313 % / 40.6421 % ||T1||/||T2|| : 1.0862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.712723 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | 0.219071 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | 0.148611 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.324474 | | 8 7 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.495930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.147142 Printed all double excitations greater than 0.135460 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= 0.319147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291977 7.945088 2 0.322132 8.765671 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= 0.322132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291848 7.941588 2 0.322000 8.762072 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= 0.322000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291854 7.941743 2 0.322004 8.762175 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.899430333172248 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7069 % Double Excitation Contribution (+/-): 8.9200 % / 87.3731 % ||T1||/||T2|| : 0.1962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.118918 | | 2 1 | 2 2 | 17 | | -0.050816 | | 2 1 | 3 2 | 18 | | 0.040777 | | 6 5 | 1 1 | 66 | | -0.129797 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.286001 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604342 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.038507 Printed all double excitations greater than 0.196258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3439 % Double Excitation Contribution (+/-): 20.8192 % / 38.8369 % ||T1||/||T2|| : 0.8224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 66 | | 0.624073 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.443645 | | 6 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.491573 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.192018 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | -0.284093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.127034 Printed all double excitations greater than 0.154475 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293140 7.976745 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293086 7.975275 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.928348382000394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7008 % Double Excitation Contribution (+/-): 8.9127 % / 87.3865 % ||T1||/||T2|| : 0.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.119575 | | 2 1 | 2 2 | 17 | | -0.050884 | | 2 1 | 3 2 | 18 | | 0.040882 | | 6 5 | 1 1 | 66 | | -0.128836 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 4 24 1 1 | 4 24 | (+) 15359 | -0.285883 | | 2 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.604353 | | 6 5 3 3 | 9 8 1 1 | 41 48 | (-) 25664 | 0.661826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.038475 Printed all double excitations greater than 0.196264 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27720 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.523954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3062327388 8.3330167126 2 0.4092147217 11.1352990161 3 0.4745517443 12.9132098412 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.915201620363788 @@ 3 2 -108.812219637460856 @@ 3 3 -108.746882614862812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.0517 % Double Excitation Contribution : 87.9483 % ||T1||/||T2|| : 0.3702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.071294 | | 7 5 | 1 1 | 66 | | 0.330214 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.680204 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210568 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.555944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.069431 Printed all double excitations greater than 0.187562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3112 % Double Excitation Contribution : 96.6888 % ||T1||/||T2|| : 0.1851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.048027 | | 3 1 | 1 2 | 16 | | -0.049192 | | 7 5 | 1 1 | 66 | | 0.161798 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.397623 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.264651 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.816951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.036393 Printed all double excitations greater than 0.196661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9784 % Double Excitation Contribution : 36.0216 % ||T1||/||T2|| : 1.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.783764 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.221278 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.282748 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.231069 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.182210 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.148078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9229 Printed all single excitations greater than 0.159973 Printed all double excitations greater than 0.120036 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= 0.474552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308610 8.397707 2 0.411579 11.199636 3 0.475698 12.944400 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= 0.475698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308556 8.396242 2 0.411526 11.198182 3 0.475679 12.943896 Converged root to diff. 0.000019 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.745754910094078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.3501 % Double Excitation Contribution : 87.6499 % ||T1||/||T2|| : 0.3754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.072208 | | 7 5 | 1 1 | 66 | | 0.334354 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.679423 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.210021 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.554533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.070285 Printed all double excitations greater than 0.187243 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4767 % Double Excitation Contribution : 96.5233 % ||T1||/||T2|| : 0.1898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.049529 | | 3 1 | 1 2 | 16 | | -0.049802 | | 7 5 | 1 1 | 66 | | 0.166072 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.394304 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.267109 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.816498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.037292 Printed all double excitations greater than 0.196493 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.4013 % Double Excitation Contribution : 35.5987 % ||T1||/||T2|| : 1.3450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.786598 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 5 1 1 1 | 73 1 | 13519 | 0.220782 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.272562 | | 7 6 1 2 | 9 1 2 1 | 25 57 | 18119 | -0.230868 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.183401 | | 8 5 1 2 | 1 17 1 1 | 1 49 | 25680 | -0.119620 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | -0.148617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9301 Printed all single excitations greater than 0.160501 Printed all double excitations greater than 0.119329 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= 0.411526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311478 8.475755 2 0.414446 11.277639 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= 0.414446 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311351 8.472283 2 0.414317 11.274136 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= 0.414317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311357 8.472444 2 0.414322 11.274288 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 -108.807111873142503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7213 % Double Excitation Contribution : 87.2787 % ||T1||/||T2|| : 0.3818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.073267 | | 7 5 | 1 1 | 66 | | 0.339444 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.678448 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.209400 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.552737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.071334 Printed all double excitations greater than 0.186846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.6933 % Double Excitation Contribution : 96.3067 % ||T1||/||T2|| : 0.1958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.051453 | | 3 1 | 1 2 | 16 | | -0.050412 | | 7 5 | 1 1 | 66 | | 0.171554 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.390248 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | -0.270163 | | 6 5 3 2 | 9 16 1 1 | 41 48 | 25664 | 0.815832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.038436 Printed all double excitations greater than 0.196272 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315695 8.590488 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315523 8.585826 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315530 8.586018 Converged root to diff. -0.000007 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.905903976836655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2859 % Double Excitation Contribution : 86.7141 % ||T1||/||T2|| : 0.3914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.074815 | | 7 5 | 1 1 | 66 | | 0.347045 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | 15359 | 0.677006 | | 3 5 5 1 | 3 23 1 1 | 71 23 | 15343 | 0.208495 | | 8 6 1 1 | 1 9 1 2 | 1 25 | 24336 | 0.549931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.072900 Printed all double excitations greater than 0.186241 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55359 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.449909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2860040158 7.7825651586 2 0.3159341634 8.5970059060 3 0.3818820961 10.3915404391 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.935430343378485 @@ 3 2 -108.905500195719441 @@ 3 3 -108.839552263074040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7307 % Double Excitation Contribution (+/-): 9.0044 % / 87.2649 % ||T1||/||T2|| : 0.1969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.115986 | | 3 1 | 2 2 | 17 | | -0.050502 | | 3 1 | 3 2 | 18 | | 0.040353 | | 7 5 | 1 1 | 66 | | -0.133825 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604533 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.287377 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.660962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.038630 Printed all double excitations greater than 0.196234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.8471 % Double Excitation Contribution (+/-): 22.2523 % / 40.9005 % ||T1||/||T2|| : 0.7638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.596510 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.187988 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.504137 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.458881 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.299242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.121404 Printed all double excitations greater than 0.158938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.4825 % Double Excitation Contribution (+/-): 4.5218 % / 49.9957 % ||T1||/||T2|| : 0.9134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.650545 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.354537 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.153398 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.202682 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.559594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.134881 Printed all double excitations greater than 0.147672 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= 0.381882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289199 7.869513 2 0.319272 8.687828 3 0.384529 10.463562 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= 0.384529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289078 7.866226 2 0.319147 8.684434 3 0.384433 10.460949 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.837001554993620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7171 % Double Excitation Contribution (+/-): 8.9575 % / 87.3254 % ||T1||/||T2|| : 0.1965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.117545 | | 3 1 | 2 2 | 17 | | -0.050666 | | 3 1 | 3 2 | 18 | | 0.040574 | | 7 5 | 1 1 | 66 | | -0.131674 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604425 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.286615 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.038559 Printed all double excitations greater than 0.196248 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.6454 % Double Excitation Contribution (+/-): 21.5178 % / 39.8368 % ||T1||/||T2|| : 0.7936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.610838 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.190197 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.497753 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.451134 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.291376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.124331 Printed all double excitations greater than 0.156658 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1266 % Double Excitation Contribution (+/-): 5.2313 % / 40.6421 % ||T1||/||T2|| : 1.0862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.712723 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.324474 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | 0.148611 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | -0.219071 | | 6 5 3 2 | 9 16 1 1 | 41 48 | (-) 25664 | 0.495930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.147142 Printed all double excitations greater than 0.135460 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= 0.319147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291977 7.945088 2 0.322132 8.765671 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= 0.322132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291848 7.941588 2 0.322000 8.762072 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= 0.322000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291854 7.941743 2 0.322004 8.762175 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.899430333172276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7069 % Double Excitation Contribution (+/-): 8.9200 % / 87.3731 % ||T1||/||T2|| : 0.1962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.118918 | | 3 1 | 2 2 | 17 | | -0.050816 | | 3 1 | 3 2 | 18 | | 0.040777 | | 7 5 | 1 1 | 66 | | -0.129797 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604342 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.286001 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.038507 Printed all double excitations greater than 0.196258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.3439 % Double Excitation Contribution (+/-): 20.8192 % / 38.8369 % ||T1||/||T2|| : 0.8224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 66 | | 0.624073 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.192018 | | 3 5 5 1 | 3 23 1 1 | 71 23 | (-) 15343 | -0.491573 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.443645 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | -0.284093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.127034 Printed all double excitations greater than 0.154475 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293140 7.976745 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293086 7.975275 Converged root to diff. 0.000054 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.928348382000394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7008 % Double Excitation Contribution (+/-): 8.9127 % / 87.3865 % ||T1||/||T2|| : 0.1960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.119575 | | 3 1 | 2 2 | 17 | | -0.050884 | | 3 1 | 3 2 | 18 | | 0.040882 | | 7 5 | 1 1 | 66 | | -0.128836 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 4 24 1 1 | 4 24 | (-) 15359 | -0.604353 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (+) 24336 | 0.285883 | | 8 6 1 1 | 1 9 1 2 | 1 25 | (-) 24336 | 0.661826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.038475 Printed all double excitations greater than 0.196264 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25992 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.457923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3095055845 8.4220753757 2 0.3687704282 10.0347538063 3 0.3810601689 10.3691746637 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.911928774617124 @@ 4 2 -108.852663930971488 @@ 4 3 -108.840374190220857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0277 % Double Excitation Contribution : 99.9723 % ||T1||/||T2|| : 0.0166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011177 | | 2 3 | 11 1 | 42 | | 0.003563 | | 3 2 | 5 1 | 21 | | -0.011177 | | 3 2 | 11 1 | 27 | | -0.003563 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488963 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488963 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488963 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.003326 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2814 % Double Excitation Contribution : 99.7186 % ||T1||/||T2|| : 0.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.031491 | | 2 3 | 2 1 | 33 | | 0.013396 | | 3 2 | 1 1 | 17 | | 0.031491 | | 3 2 | 2 1 | 18 | | 0.013396 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.257041 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.222929 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.622669 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.622669 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.222929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.010609 Printed all double excitations greater than 0.199718 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8216 % Double Excitation Contribution : 97.1784 % ||T1||/||T2|| : 0.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.107208 | | 2 3 | 2 1 | 33 | | -0.038879 | | 3 2 | 1 1 | 17 | | -0.107208 | | 3 2 | 2 1 | 18 | | -0.038879 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.223961 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.637518 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.637518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.033595 Printed all double excitations greater than 0.197158 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= 0.381060 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311913 8.487583 2 0.372044 10.123833 3 0.383543 10.436732 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= 0.383543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311837 8.485514 2 0.371942 10.121067 3 0.383465 10.434609 Converged root to diff. 0.000078 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.837969511472252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0277 % Double Excitation Contribution : 99.9723 % ||T1||/||T2|| : 0.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011193 | | 2 3 | 11 1 | 42 | | 0.003565 | | 3 2 | 5 1 | 21 | | -0.011193 | | 3 2 | 11 1 | 27 | | -0.003565 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488933 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488933 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488933 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.003330 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2925 % Double Excitation Contribution : 99.7075 % ||T1||/||T2|| : 0.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.032343 | | 2 3 | 2 1 | 33 | | 0.013478 | | 3 2 | 1 1 | 17 | | 0.032343 | | 3 2 | 2 1 | 18 | | 0.013478 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.247645 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.226766 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.623212 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.623212 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.226766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.010816 Printed all double excitations greater than 0.199707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.4346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9572 % Double Excitation Contribution : 97.0428 % ||T1||/||T2|| : 0.1746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.109979 | | 2 3 | 2 1 | 33 | | -0.039455 | | 3 2 | 1 1 | 17 | | -0.109979 | | 3 2 | 2 1 | 18 | | -0.039455 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | -0.221395 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.636452 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.636452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.034393 Printed all double excitations greater than 0.197021 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= 0.371942 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312190 8.495117 2 0.372416 10.133960 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= 0.372416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312175 8.494725 2 0.372397 10.133437 Converged root to diff. 0.000019 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.849037376370333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0277 % Double Excitation Contribution : 99.9723 % ||T1||/||T2|| : 0.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011191 | | 2 3 | 11 1 | 42 | | 0.003565 | | 3 2 | 5 1 | 21 | | -0.011191 | | 3 2 | 11 1 | 27 | | -0.003565 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488928 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488928 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488928 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.003330 Printed all double excitations greater than 0.199972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2957 % Double Excitation Contribution : 99.7043 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.032568 | | 2 3 | 2 1 | 33 | | 0.013514 | | 3 2 | 1 1 | 17 | | 0.032568 | | 3 2 | 2 1 | 18 | | 0.013514 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | 13954 | 0.246710 | | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | 0.226838 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | -0.623360 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.623360 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.226838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.010876 Printed all double excitations greater than 0.199704 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.312175 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313962 8.543337 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313910 8.541918 Converged root to diff. 0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.907524655920142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0278 % Double Excitation Contribution : 99.9722 % ||T1||/||T2|| : 0.0167 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 5 1 | 36 | | 0.011205 | | 2 3 | 11 1 | 42 | | 0.003567 | | 3 2 | 5 1 | 21 | | -0.011205 | | 3 2 | 11 1 | 27 | | -0.003567 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | 21411 | -0.488906 | | 4 5 5 1 | 1 6 1 2 | 49 34 | 21395 | 0.488906 | | 8 6 1 2 | 1 12 1 1 | 1 68 | 23251 | -0.488906 | | 6 6 3 2 | 9 11 1 1 | 41 67 | 23235 | 0.488906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.003334 Printed all double excitations greater than 0.199972 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51930 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.474326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2422673035 6.5924286770 2 0.2939565998 7.9989659785 3 0.3922533594 10.6737568714 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.979167055647935 @@ 4 2 -108.927477759335147 @@ 4 3 -108.829180999705059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2894 % Double Excitation Contribution (+/-): 0.0667 % / 99.6439 % ||T1||/||T2|| : 0.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.033236 | | 2 3 | 5 1 | 36 | | 0.011020 | | 3 2 | 1 1 | 17 | | -0.033236 | | 3 2 | 5 1 | 21 | | 0.011020 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483623 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485719 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485719 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.010760 Printed all double excitations greater than 0.199710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9016 % Double Excitation Contribution (+/-): 0.1999 % / 98.8985 % ||T1||/||T2|| : 0.0954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.062312 | | 3 2 | 1 1 | 17 | | -0.062312 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.466338 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.495105 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.495105 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.466338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.018990 Printed all double excitations greater than 0.199096 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7591 % Double Excitation Contribution (+/-): 6.3840 % / 88.8568 % ||T1||/||T2|| : 0.2235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.136630 | | 2 3 | 2 1 | 33 | | -0.056181 | | 3 2 | 1 1 | 17 | | 0.136630 | | 3 2 | 2 1 | 18 | | 0.056181 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.551423 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.394685 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.305792 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.305792 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.394685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9199 Printed all single excitations greater than 0.043631 Printed all double excitations greater than 0.195183 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= 0.392253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.245060 6.668411 2 0.297196 8.087106 3 0.395776 10.769612 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= 0.395776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244943 6.665232 2 0.297062 8.083456 3 0.395630 10.765630 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= 0.395630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244948 6.665364 2 0.297067 8.083607 3 0.395635 10.765779 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 -108.825799242243690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2893 % Double Excitation Contribution (+/-): 0.0666 % / 99.6440 % ||T1||/||T2|| : 0.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.033217 | | 2 3 | 5 1 | 36 | | 0.011030 | | 3 2 | 1 1 | 17 | | -0.033217 | | 3 2 | 5 1 | 21 | | 0.011030 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483710 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485571 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485571 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.010758 Printed all double excitations greater than 0.199710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9100 % Double Excitation Contribution (+/-): 0.1960 % / 98.8940 % ||T1||/||T2|| : 0.0958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.062578 | | 3 2 | 1 1 | 17 | | -0.062578 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.467874 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.494047 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.494047 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.467874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.019078 Printed all double excitations greater than 0.199088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1921 % Double Excitation Contribution (+/-): 6.4997 % / 88.3082 % ||T1||/||T2|| : 0.2340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.143374 | | 2 3 | 2 1 | 33 | | -0.057676 | | 3 2 | 1 1 | 17 | | 0.143374 | | 3 2 | 2 1 | 18 | | 0.057676 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 17 17 | (-) 13954 | -0.536534 | | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | 0.395416 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.313206 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.313206 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.395416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9190 Printed all single excitations greater than 0.045572 Printed all double excitations greater than 0.194739 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= 0.297067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248094 6.750990 2 0.300682 8.181964 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= 0.300682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247982 6.747944 2 0.300554 8.178488 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= 0.300554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247986 6.748051 2 0.300558 8.178610 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.920875961577153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2900 % Double Excitation Contribution (+/-): 0.0665 % / 99.6434 % ||T1||/||T2|| : 0.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.033248 | | 2 3 | 5 1 | 36 | | 0.011050 | | 3 2 | 1 1 | 17 | | -0.033248 | | 3 2 | 5 1 | 21 | | 0.011050 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483908 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485311 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485311 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.010771 Printed all double excitations greater than 0.199710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9203 % Double Excitation Contribution (+/-): 0.1920 % / 98.8877 % ||T1||/||T2|| : 0.0964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.062908 | | 3 2 | 1 1 | 17 | | -0.062908 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.469553 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.492849 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | -0.492849 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | 0.469553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.019186 Printed all double excitations greater than 0.199078 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249581 6.791449 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249533 6.790151 Converged root to diff. 0.000048 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.971900895765401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2902 % Double Excitation Contribution (+/-): 0.0665 % / 99.6432 % ||T1||/||T2|| : 0.0540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.033252 | | 2 3 | 5 1 | 36 | | 0.011059 | | 3 2 | 1 1 | 17 | | -0.033252 | | 3 2 | 5 1 | 21 | | 0.011059 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 7 2 2 | 9 35 | (-) 21411 | -0.483943 | | 4 5 5 1 | 1 6 1 2 | 49 34 | (-) 21395 | 0.485248 | | 8 6 1 2 | 1 12 1 1 | 1 68 | (-) 23251 | 0.485248 | | 6 6 3 2 | 9 11 1 1 | 41 67 | (-) 23235 | -0.483943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.010774 Printed all double excitations greater than 0.199710 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 29465 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.545628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1655566158 4.5050246803 2 0.2295111310 6.2453155670 3 0.4802395987 13.0679842325 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.055877743370687 @@ 5 2 -108.991923228110878 @@ 5 3 -108.741194760464012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9657 % Double Excitation Contribution : 4.0343 % ||T1||/||T2|| : 4.8772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.688833 | | 7 3 | 1 1 | 73 | | -0.688833 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.047015 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.067735 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.047015 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.067735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040171 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4504 % Double Excitation Contribution : 3.5496 % ||T1||/||T2|| : 5.2127 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 | | -0.306553 | | 5 1 | 2 2 | 30 | | 0.251201 | | 6 2 | 1 1 | 57 | | 0.628624 | | 7 3 | 1 1 | 73 | | 0.628624 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060205 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.060205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5226 % Double Excitation Contribution : 7.4774 % ||T1||/||T2|| : 3.5176 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 | | 0.885941 | | 6 2 | 1 1 | 57 | | 0.192480 | | 7 3 | 1 1 | 73 | | 0.192480 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.081137 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.077529 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.077529 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.065551 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.065551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9414 Printed all single excitations greater than 0.192377 Printed all double excitations greater than 0.054689 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= 0.480240 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168649 4.589161 2 0.238605 6.492782 3 0.483416 13.154407 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= 0.483416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168508 4.585331 2 0.238195 6.481615 3 0.483265 13.150311 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= 0.483265 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168514 4.585507 2 0.238213 6.482092 3 0.483271 13.150483 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.738162995739827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9348 % Double Excitation Contribution : 4.0652 % ||T1||/||T2|| : 4.8579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.688620 | | 7 3 | 1 1 | 73 | | -0.688620 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046829 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.067503 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.046829 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.067503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.195893 Printed all double excitations greater than 0.040325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3950 % Double Excitation Contribution : 3.6050 % ||T1||/||T2|| : 5.1710 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 | | -0.322269 | | 5 1 | 2 2 | 30 | | 0.258342 | | 6 2 | 1 1 | 57 | | 0.622959 | | 7 3 | 1 1 | 73 | | 0.622959 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.060022 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.060022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037974 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5640 % Double Excitation Contribution : 7.4360 % ||T1||/||T2|| : 3.5282 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 | | 0.882265 | | 6 2 | 1 1 | 57 | | 0.199543 | | 7 3 | 1 1 | 73 | | 0.199543 | +-----------------------------------------------------------------------------+ | 1 1 5 1 | 25 2 1 2 | 113 29 | 3333 | -0.080829 | | 5 2 1 2 | 4 2 2 1 | 32 56 | 6357 | 0.077483 | | 1 3 5 3 | 11 2 1 1 | 99 71 | 8149 | 0.077483 | | 6 1 1 2 | 2 3 1 1 | 2 33 | 15538 | 0.065540 | | 3 1 5 3 | 1 2 1 1 | 69 40 | 22909 | 0.065540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.192420 Printed all double excitations greater than 0.054538 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= 0.238213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177753 4.836896 2 0.262629 7.146498 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= 0.262629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176967 4.815504 2 0.260709 7.094263 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= 0.260709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177026 4.817135 2 0.260864 7.098475 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= 0.260864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177022 4.817003 2 0.260853 7.098177 Converged root to diff. 0.000011 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.960581151440508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8476 % Double Excitation Contribution : 4.1524 % ||T1||/||T2|| : 4.8044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.688015 | | 7 3 | 1 1 | 73 | | -0.688015 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046230 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.066757 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.046230 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.066757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195804 Printed all double excitations greater than 0.040755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2228 % Double Excitation Contribution : 3.7772 % ||T1||/||T2|| : 5.0472 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 | | -0.366694 | | 5 1 | 2 2 | 30 | | 0.277480 | | 6 2 | 1 1 | 57 | | 0.605517 | | 7 3 | 1 1 | 73 | | 0.605517 | +-----------------------------------------------------------------------------+ | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.059188 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | 0.059188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196186 Printed all double excitations greater than 0.038870 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179617 4.887635 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.179617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.179544 4.885651 Converged root to diff. 0.000073 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.041889980963532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8215 % Double Excitation Contribution : 4.1785 % ||T1||/||T2|| : 4.7887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.687827 | | 7 3 | 1 1 | 73 | | -0.687827 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 2 2 1 2 | 34 17 | 14242 | 0.046012 | | 8 2 3 1 | 6 1 1 1 | 66 1 | 12946 | 0.066495 | | 8 3 2 1 | 2 2 1 2 | 34 17 | 20965 | -0.046012 | | 5 3 3 1 | 26 1 1 1 | 66 1 | 19669 | -0.066495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040883 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 58815 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.354386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0662139423 1.8017730243 2 0.1150635703 3.1310390209 3 0.3467172530 9.4346563835 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.155220416832876 @@ 5 2 -109.106370788811290 @@ 5 3 -108.874717106149291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3316 % Double Excitation Contribution (+/-): 0.1612 % / 0.5072 % ||T1||/||T2|| : 12.1908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.693109 | | 7 3 | 1 1 | 73 | | 0.693109 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004141 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003339 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004141 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003339 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003839 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005095 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006139 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005512 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004902 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003839 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005095 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006139 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005512 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004902 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010683 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004536 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008645 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003316 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004208 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003305 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004616 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003901 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004302 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003408 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003282 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003279 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003487 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003487 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003408 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003282 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003279 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003506 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008645 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006853 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003316 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004046 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004208 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005230 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003310 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003834 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003766 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010683 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004536 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003305 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004616 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003901 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004302 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007003 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003912 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004823 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003725 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004823 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003603 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011327 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005255 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004224 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006624 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011327 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006624 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003543 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004459 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003502 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003334 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004189 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003910 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014715 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004042 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005405 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004486 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005580 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004240 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003418 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004789 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011462 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006972 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003553 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011462 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006972 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006991 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003828 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003800 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003893 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003559 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007003 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003912 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011327 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004189 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003910 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004823 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003725 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003603 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006624 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011327 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005255 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004224 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006624 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004459 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003502 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003543 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003334 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004823 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011462 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006972 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005405 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004486 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005580 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004240 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006991 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003553 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003828 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003800 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003418 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004789 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011462 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006972 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014715 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004042 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003893 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003559 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003506 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006853 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004046 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005230 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003310 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003834 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3093 % Double Excitation Contribution (+/-): 0.1086 % / 0.5820 % ||T1||/||T2|| : 11.9912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.697144 | | 7 3 | 1 1 | 73 | | 0.697144 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003721 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003721 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003509 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004757 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006142 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005138 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004858 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003509 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004757 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006142 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005138 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004858 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009520 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004004 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008962 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010402 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006648 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.003859 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003954 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004288 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009863 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006709 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003841 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004369 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003516 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003982 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004744 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004667 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003514 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003514 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005441 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008962 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004074 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010402 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003697 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006648 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.003859 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009863 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006709 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004369 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003516 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004744 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004667 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009520 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004004 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003954 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004288 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003841 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003982 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006500 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | 0.003902 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.004153 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003614 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011319 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005217 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004223 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006607 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003692 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003633 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003589 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004297 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003644 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004120 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.014506 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003895 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.004998 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005107 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003377 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.004165 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003521 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004386 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004879 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003458 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011264 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006870 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003541 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003720 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003521 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006500 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003902 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004297 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003644 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004153 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003614 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011319 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005217 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004223 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006607 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003633 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003589 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003692 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003541 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.004998 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005107 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003377 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003521 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003458 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.004165 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004386 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004879 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011264 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006870 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004120 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014506 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003895 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003720 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003521 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005536 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005760 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003609 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007880 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005728 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005211 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006316 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004061 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005536 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005760 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003609 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005441 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007880 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004074 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003697 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005728 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005211 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006316 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.003324 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5700 % Double Excitation Contribution (+/-): 0.2231 % / 1.2069 % ||T1||/||T2|| : 8.3024 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 | | 0.865276 | | 5 1 | 2 2 | 30 | | -0.451224 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.033786 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.033786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023917 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= 0.346717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066280 1.803563 2 0.115260 3.136387 3 0.346810 9.437187 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.874624107541351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3316 % Double Excitation Contribution (+/-): 0.1612 % / 0.5072 % ||T1||/||T2|| : 12.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.693106 | | 7 3 | 1 1 | 73 | | 0.693106 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004141 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003339 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004141 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003339 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003839 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005095 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006138 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005512 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004902 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003839 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005095 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006138 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005512 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004902 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010683 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004536 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008645 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003316 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004208 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.003308 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004617 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003900 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004302 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003408 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (+) 6413 | -0.003282 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | 0.003279 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003487 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003487 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003408 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (+) 8205 | -0.003282 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003279 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003506 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008645 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006853 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003316 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004046 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004208 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.007040 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005230 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003310 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003834 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003766 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010683 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004536 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003308 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004617 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003900 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004302 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.007003 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003912 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004824 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003725 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004824 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003604 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011327 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005255 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004224 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006623 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011327 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006623 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003543 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004459 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003502 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003334 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004188 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003910 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014717 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004042 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005405 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004486 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005580 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004240 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | -0.003417 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004790 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011462 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006972 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003553 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011462 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006972 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006991 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003828 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003800 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003893 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003559 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.007003 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003912 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011327 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004188 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003910 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004824 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003725 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003604 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006623 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011327 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005255 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004224 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006623 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004459 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003502 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003543 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003334 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004824 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011462 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006972 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005405 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004486 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005580 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004240 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006991 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003553 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003828 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003800 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.003417 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004790 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011462 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006972 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014717 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004042 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003893 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003559 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003506 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006853 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004046 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.007040 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005230 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003310 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003834 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.199330 Printed all double excitations greater than 0.003270 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.1364 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3092 % Double Excitation Contribution (+/-): 0.1086 % / 0.5822 % ||T1||/||T2|| : 11.9898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.697136 | | 7 3 | 1 1 | 73 | | 0.697136 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003723 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003723 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003512 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004761 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006145 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005141 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004860 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003512 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004761 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006145 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005141 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004860 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009514 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.004000 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008989 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010425 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.006666 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.003867 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003947 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004283 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009862 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006708 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003840 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004369 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003515 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003982 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004742 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004666 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003513 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003513 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005436 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.008989 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.004073 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010425 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003693 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.006666 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.003867 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009862 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006708 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004369 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003515 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004742 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004666 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009514 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004000 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003947 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004283 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003840 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003982 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006501 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | 0.003902 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.004153 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003614 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011319 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005217 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004224 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006608 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003692 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003633 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003588 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004297 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003643 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.004109 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.014500 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003894 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005001 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005109 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003378 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.004165 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003522 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004378 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004875 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003458 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011263 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006870 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003542 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003721 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003521 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006501 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003902 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004297 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003643 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004153 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003614 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011319 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005217 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004224 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006608 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003633 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003588 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003692 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003542 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005001 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005109 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003378 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003522 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003458 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.004165 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004378 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004875 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011263 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006870 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.004109 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014500 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003894 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003721 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003521 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005536 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005760 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003609 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007876 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005729 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005211 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006316 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004061 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005536 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005760 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003609 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005436 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007876 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.004073 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003693 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005729 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005211 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006316 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199308 Printed all double excitations greater than 0.003325 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5705 % Double Excitation Contribution (+/-): 0.2230 % / 1.2065 % ||T1||/||T2|| : 8.3040 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 | | 0.865258 | | 5 1 | 2 2 | 30 | | -0.451256 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | 0.033780 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.033780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023912 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= 0.115260 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068232 1.856681 2 0.120386 3.275877 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= 0.120386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068198 1.855762 2 0.120292 3.273305 Converged root to diff. 0.000095 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.101142606663288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3372 % Double Excitation Contribution (+/-): 0.1604 % / 0.5024 % ||T1||/||T2|| : 12.2423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.692818 | | 7 3 | 1 1 | 73 | | 0.692818 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004182 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003372 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004182 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003372 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003883 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005114 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006176 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005541 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004927 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003883 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005114 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006176 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005541 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004927 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010557 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004472 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008498 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003271 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004136 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004455 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003881 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004303 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003367 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003377 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003377 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003367 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003625 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008498 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006933 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003271 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004118 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004136 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006934 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005169 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003287 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003789 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003733 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010557 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004472 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004455 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003881 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004303 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006996 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003911 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004809 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003721 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004809 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003609 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011275 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005236 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004217 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006614 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011275 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006614 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003531 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004427 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003457 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003342 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004151 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003852 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014533 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.004005 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005409 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004483 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005575 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004239 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004712 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011416 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006962 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003541 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011416 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006962 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006960 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003823 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003793 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003893 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003557 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006996 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003911 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011275 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004151 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003852 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004809 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003721 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003609 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006614 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011275 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005236 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004217 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006614 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004427 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003457 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003531 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003342 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004809 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011416 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006962 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005409 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004483 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005575 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004239 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006960 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003541 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003823 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003793 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004712 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011416 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006962 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014533 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.004005 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003893 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003557 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003625 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006933 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004118 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006934 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005169 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003287 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003789 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199336 Printed all double excitations greater than 0.003257 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3066 % Double Excitation Contribution (+/-): 0.1067 % / 0.5867 % ||T1||/||T2|| : 11.9677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | -0.696882 | | 7 3 | 1 1 | 73 | | 0.696882 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | -0.003766 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.003766 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | 0.003603 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | 0.004813 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | -0.006210 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | -0.005191 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | 0.004909 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003603 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.004813 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006210 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005191 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004909 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | 0.009383 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | -0.003926 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.009768 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.010982 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.007119 | | 5 2 1 2 | 20 2 1 1 | 20 56 | (-) 6345 | -0.004022 | | 5 2 1 2 | 4 2 2 1 | 32 56 | (-) 6357 | -0.003675 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | 0.004088 | | 5 2 1 2 | 14 3 1 1 | 14 57 | (-) 6454 | 0.009850 | | 5 2 1 2 | 16 3 1 1 | 16 57 | (-) 6456 | -0.006691 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | -0.003813 | | 5 2 1 2 | 11 4 1 1 | 11 58 | (-) 6566 | -0.004375 | | 5 2 1 2 | 13 4 1 1 | 13 58 | (-) 6568 | 0.003506 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | 0.003982 | | 5 2 1 2 | 8 5 1 1 | 8 59 | (-) 6678 | 0.004713 | | 5 2 1 2 | 10 5 1 1 | 10 59 | (-) 6680 | -0.004638 | | 7 2 3 2 | 16 2 1 1 | 88 56 | (-) 6413 | -0.003477 | | 5 3 1 3 | 12 3 2 1 | 40 72 | (-) 8205 | 0.003477 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | 0.005167 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | 0.009768 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | 0.003969 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | 0.010982 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | -0.003570 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | -0.007119 | | 6 3 2 3 | 16 2 1 1 | 72 71 | (-) 8122 | 0.004022 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (-) 8231 | -0.009850 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (-) 8233 | 0.006691 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (-) 8343 | 0.004375 | | 6 3 2 3 | 9 4 1 1 | 65 73 | (-) 8345 | -0.003506 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (-) 8455 | -0.004713 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (-) 8457 | 0.004638 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.009383 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.003926 | | 1 3 5 3 | 11 2 1 1 | 99 71 | (-) 8149 | 0.003675 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004088 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003813 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.003982 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | 0.006502 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | 0.003906 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | 0.004132 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | -0.003622 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | 0.011274 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | -0.005212 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | -0.004226 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | -0.006603 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | 0.003689 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | 0.003624 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | -0.003543 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | -0.004289 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | -0.003616 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (+) 15538 | -0.003766 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | 0.014416 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | -0.003881 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | -0.005047 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | 0.005134 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | -0.003408 | | 2 1 5 2 | 9 2 1 1 | 77 32 | (-) 15530 | 0.004181 | | 2 1 5 2 | 7 3 1 1 | 75 33 | (-) 15611 | -0.003537 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (+) 15619 | 0.004096 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | -0.004817 | | 2 1 5 2 | 3 5 1 1 | 71 35 | (-) 15773 | -0.003454 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | -0.011216 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | -0.006862 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (-) 17773 | 0.003540 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | -0.003724 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | -0.003521 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006502 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003906 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004289 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003616 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004132 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003622 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011274 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005212 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004226 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006603 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.003624 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003543 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003689 | | 5 4 3 2 | 20 2 1 1 | 60 32 | (-) 22236 | 0.003540 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005047 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005134 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.003408 | | 7 1 1 3 | 16 3 2 1 | 32 41 | (-) 22955 | 0.003537 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (-) 23117 | -0.003454 | | 8 1 2 3 | 2 2 1 1 | 34 40 | (-) 22874 | -0.004181 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (+) 22990 | -0.004096 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004817 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011216 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006862 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (+) 22909 | 0.003766 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014416 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003881 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003724 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003521 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (+) 27191 | -0.005521 | | 7 4 2 1 | 9 8 1 2 | 25 16 | (-) 27191 | -0.005745 | | 7 4 2 1 | 11 8 1 2 | 27 16 | (-) 27193 | -0.003607 | | 4 4 5 1 | 8 8 1 2 | 56 16 | (-) 27222 | -0.007804 | | 8 3 1 2 | 4 1 1 1 | 4 17 | (-) 27226 | -0.005721 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (+) 27237 | -0.005193 | | 8 3 1 2 | 7 1 2 1 | 15 17 | (-) 27237 | -0.006297 | | 8 3 1 2 | 8 1 2 1 | 16 17 | (-) 27238 | 0.004057 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (+) 28055 | 0.005521 | | 4 3 5 2 | 1 15 1 1 | 49 31 | (-) 28055 | 0.005745 | | 4 3 5 2 | 3 15 1 1 | 51 31 | (-) 28057 | 0.003607 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.005167 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (-) 28071 | 0.007804 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.003969 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.003570 | | 8 2 1 3 | 5 1 2 1 | 13 32 | (-) 28075 | 0.005721 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (+) 28101 | 0.005193 | | 6 2 3 3 | 7 1 1 1 | 39 32 | (-) 28101 | 0.006297 | | 6 2 3 3 | 8 1 1 1 | 40 32 | (-) 28102 | -0.004057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.003331 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068198 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068569 1.865849 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.068569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.068566 1.865786 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 -109.152867978122146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3381 % Double Excitation Contribution (+/-): 0.1603 % / 0.5016 % ||T1||/||T2|| : 12.2510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 57 | | 0.692768 | | 7 3 | 1 1 | 73 | | 0.692768 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 1 2 1 | 55 1 | (-) 55 | 0.004192 | | 6 1 2 1 | 1 1 1 1 | 57 1 | (-) 57 | -0.003379 | | 6 1 2 1 | 14 1 1 1 | 70 1 | (-) 70 | 0.004192 | | 6 1 2 1 | 16 1 1 1 | 72 1 | (-) 72 | -0.003379 | | 7 1 3 1 | 14 1 1 2 | 86 28 | (-) 3191 | -0.003892 | | 7 1 3 1 | 15 1 1 2 | 87 28 | (-) 3192 | -0.005119 | | 7 1 3 1 | 11 2 1 2 | 83 29 | (-) 3303 | 0.006184 | | 7 1 3 1 | 12 2 1 2 | 84 29 | (-) 3304 | 0.005547 | | 7 1 3 1 | 13 2 1 2 | 85 29 | (-) 3305 | -0.004932 | | 1 1 5 1 | 13 1 1 2 | 101 28 | (-) 3206 | -0.003892 | | 1 1 5 1 | 14 1 1 2 | 102 28 | (-) 3207 | -0.005119 | | 1 1 5 1 | 10 2 1 2 | 98 29 | (-) 3318 | 0.006184 | | 1 1 5 1 | 11 2 1 2 | 99 29 | (-) 3319 | 0.005547 | | 1 1 5 1 | 12 2 1 2 | 100 29 | (-) 3320 | -0.004932 | | 5 2 1 2 | 2 2 1 1 | 2 56 | (-) 6327 | -0.010537 | | 5 2 1 2 | 4 2 1 1 | 4 56 | (-) 6329 | 0.004460 | | 5 2 1 2 | 17 2 1 1 | 17 56 | (-) 6342 | -0.008474 | | 5 2 1 2 | 18 2 1 1 | 18 56 | (-) 6343 | -0.003262 | | 5 2 1 2 | 19 2 1 1 | 19 56 | (-) 6344 | 0.004123 | | 5 2 1 2 | 5 2 2 1 | 33 56 | (-) 6358 | -0.004429 | | 5 2 1 2 | 1 3 2 1 | 29 57 | (-) 6469 | 0.003875 | | 5 2 1 2 | 26 4 1 1 | 26 58 | (-) 6581 | -0.004302 | | 7 2 3 2 | 15 2 1 1 | 87 56 | (-) 6412 | 0.003362 | | 1 2 5 2 | 2 1 1 1 | 90 55 | (-) 6300 | -0.003358 | | 5 3 1 3 | 14 2 2 1 | 42 71 | (-) 8092 | -0.003358 | | 5 3 1 3 | 11 3 2 1 | 39 72 | (-) 8204 | 0.003362 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (+) 8119 | -0.003645 | | 6 3 2 3 | 13 2 1 1 | 69 71 | (-) 8119 | -0.008474 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (+) 8120 | -0.006944 | | 6 3 2 3 | 14 2 1 1 | 70 71 | (-) 8120 | -0.003262 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (+) 8121 | 0.004132 | | 6 3 2 3 | 15 2 1 1 | 71 71 | (-) 8121 | 0.004123 | | 6 3 2 3 | 10 3 1 1 | 66 72 | (+) 8231 | 0.006912 | | 6 3 2 3 | 12 3 1 1 | 68 72 | (+) 8233 | -0.005156 | | 6 3 2 3 | 7 4 1 1 | 63 73 | (+) 8343 | -0.003282 | | 6 3 2 3 | 4 5 1 1 | 60 74 | (+) 8455 | 0.003779 | | 6 3 2 3 | 6 5 1 1 | 62 74 | (+) 8457 | -0.003727 | | 7 3 3 3 | 12 2 1 1 | 84 71 | (-) 8134 | -0.010537 | | 7 3 3 3 | 14 2 1 1 | 86 71 | (-) 8136 | 0.004460 | | 1 3 5 3 | 12 2 1 1 | 100 71 | (-) 8150 | -0.004429 | | 1 3 5 3 | 8 3 1 1 | 96 72 | (-) 8261 | 0.003875 | | 1 3 5 3 | 5 4 1 1 | 93 73 | (-) 8373 | -0.004302 | | 6 2 1 1 | 1 1 2 1 | 17 1 | (-) 12897 | -0.006995 | | 6 2 1 1 | 3 1 2 1 | 19 1 | (-) 12899 | -0.003911 | | 6 2 1 1 | 1 2 1 2 | 1 17 | (-) 14209 | -0.004805 | | 6 2 1 1 | 3 2 1 2 | 3 17 | (-) 14211 | 0.003721 | | 6 2 1 1 | 10 2 2 2 | 26 17 | (-) 14234 | -0.004805 | | 6 2 1 1 | 14 4 2 2 | 30 19 | (-) 14404 | -0.003610 | | 5 2 2 1 | 1 1 1 1 | 33 1 | (-) 12913 | -0.011264 | | 5 2 2 1 | 3 1 1 1 | 35 1 | (-) 12915 | 0.005233 | | 5 2 2 1 | 6 1 1 1 | 38 1 | (-) 12918 | 0.004216 | | 5 2 2 1 | 7 1 1 1 | 39 1 | (-) 12919 | 0.006612 | | 5 2 2 1 | 26 1 1 1 | 58 1 | (-) 12938 | -0.011264 | | 5 2 2 1 | 28 1 1 1 | 60 1 | (-) 12940 | -0.006612 | | 5 2 2 1 | 21 1 1 2 | 53 16 | (+) 14178 | -0.003529 | | 8 2 3 1 | 6 1 1 1 | 66 1 | (-) 12946 | -0.004421 | | 8 2 3 1 | 7 1 1 1 | 67 1 | (-) 12947 | 0.003450 | | 8 2 3 1 | 8 1 1 2 | 68 16 | (-) 14193 | -0.003344 | | 2 2 5 1 | 14 1 1 2 | 82 16 | (-) 14207 | 0.004144 | | 2 2 5 1 | 15 1 1 2 | 83 16 | (-) 14208 | 0.003842 | | 6 1 1 2 | 2 3 1 1 | 2 33 | (-) 15538 | -0.014503 | | 6 1 1 2 | 3 3 1 1 | 3 33 | (-) 15539 | 0.003999 | | 5 1 2 2 | 4 2 1 1 | 36 32 | (+) 15489 | 0.005409 | | 5 1 2 2 | 1 3 1 1 | 33 33 | (+) 15569 | -0.004484 | | 5 1 2 2 | 2 3 1 1 | 34 33 | (+) 15570 | -0.005572 | | 5 1 2 2 | 3 3 1 1 | 35 33 | (+) 15571 | 0.004239 | | 2 1 5 2 | 15 3 1 1 | 83 33 | (-) 15619 | 0.004698 | | 2 1 5 2 | 11 5 1 1 | 79 35 | (-) 15781 | 0.011406 | | 2 1 5 2 | 1 10 1 1 | 69 40 | (-) 16186 | 0.006960 | | 6 4 1 3 | 2 3 1 1 | 2 60 | (+) 17779 | 0.003539 | | 6 4 1 3 | 13 3 2 1 | 29 60 | (-) 17806 | 0.011406 | | 6 4 1 3 | 11 4 2 1 | 27 61 | (-) 17887 | -0.006960 | | 2 4 5 3 | 11 2 1 1 | 79 59 | (+) 17773 | -0.006954 | | 2 4 5 3 | 9 3 1 1 | 77 60 | (+) 17854 | 0.003822 | | 2 4 5 3 | 15 3 1 1 | 83 60 | (+) 17860 | -0.003793 | | 6 6 1 5 | 13 3 1 1 | 13 68 | (-) 18454 | 0.003894 | | 6 6 1 5 | 11 4 1 1 | 11 69 | (-) 18535 | 0.003555 | | 7 3 1 1 | 1 1 2 1 | 17 1 | (-) 19620 | -0.006995 | | 7 3 1 1 | 3 1 2 1 | 19 1 | (-) 19622 | -0.003911 | | 7 3 1 1 | 15 1 2 1 | 31 1 | (-) 19634 | -0.011264 | | 7 3 1 1 | 7 2 1 2 | 7 17 | (-) 20938 | 0.004144 | | 7 3 1 1 | 8 2 1 2 | 8 17 | (-) 20939 | 0.003842 | | 7 3 1 1 | 9 2 1 2 | 9 17 | (-) 20940 | 0.004805 | | 7 3 1 1 | 11 2 1 2 | 11 17 | (-) 20942 | 0.003721 | | 7 3 1 1 | 14 4 2 2 | 30 19 | (-) 21127 | -0.003610 | | 8 3 2 1 | 1 1 1 1 | 33 1 | (-) 19636 | -0.006612 | | 5 3 3 1 | 1 1 1 1 | 41 1 | (-) 19644 | 0.011264 | | 5 3 3 1 | 3 1 1 1 | 43 1 | (-) 19646 | 0.005233 | | 5 3 3 1 | 6 1 1 1 | 46 1 | (-) 19649 | 0.004216 | | 5 3 3 1 | 7 1 1 1 | 47 1 | (-) 19650 | -0.006612 | | 5 3 3 1 | 26 1 1 1 | 66 1 | (-) 19669 | -0.004421 | | 5 3 3 1 | 27 1 1 1 | 67 1 | (-) 19670 | 0.003450 | | 5 3 3 1 | 13 1 1 2 | 53 16 | (+) 20901 | -0.003529 | | 5 3 3 1 | 28 1 1 2 | 68 16 | (-) 20916 | -0.003344 | | 3 3 5 1 | 14 1 1 2 | 82 16 | (-) 20930 | -0.004805 | | 7 4 1 2 | 2 3 1 1 | 2 33 | (-) 22261 | 0.011406 | | 3 4 5 2 | 15 3 1 1 | 83 33 | (-) 22342 | -0.006960 | | 7 1 1 3 | 4 2 2 1 | 20 40 | (+) 22860 | 0.005409 | | 7 1 1 3 | 1 3 2 1 | 17 41 | (+) 22940 | -0.004484 | | 7 1 1 3 | 2 3 2 1 | 18 41 | (+) 22941 | -0.005572 | | 7 1 1 3 | 3 3 2 1 | 19 41 | (+) 22942 | 0.004239 | | 7 1 1 3 | 12 5 2 1 | 28 43 | (+) 23117 | 0.006954 | | 7 1 1 3 | 14 5 2 1 | 30 43 | (+) 23119 | 0.003539 | | 7 1 1 3 | 2 10 2 1 | 18 48 | (+) 23522 | 0.003822 | | 7 1 1 3 | 4 10 2 1 | 20 48 | (+) 23524 | 0.003793 | | 5 1 3 3 | 27 3 1 1 | 67 41 | (-) 22990 | 0.004698 | | 5 1 3 3 | 23 5 1 1 | 63 43 | (-) 23152 | -0.011406 | | 5 1 3 3 | 13 10 1 1 | 53 48 | (-) 23557 | -0.006960 | | 3 1 5 3 | 1 2 1 1 | 69 40 | (-) 22909 | -0.014503 | | 3 1 5 3 | 2 2 1 1 | 70 40 | (-) 22910 | 0.003999 | | 7 7 1 5 | 13 3 1 1 | 13 68 | (-) 25177 | 0.003894 | | 7 7 1 5 | 11 4 1 1 | 11 69 | (-) 25258 | 0.003555 | | 8 2 1 3 | 1 1 2 1 | 9 32 | (+) 28071 | 0.003645 | | 8 2 1 3 | 2 1 2 1 | 10 32 | (+) 28072 | 0.006944 | | 8 2 1 3 | 3 1 2 1 | 11 32 | (+) 28073 | -0.004132 | | 8 2 1 3 | 7 2 1 1 | 7 33 | (+) 28125 | -0.006912 | | 8 2 1 3 | 1 2 2 1 | 9 33 | (+) 28127 | 0.005156 | | 8 2 1 3 | 5 3 1 1 | 5 34 | (+) 28179 | 0.003282 | | 8 2 1 3 | 3 4 1 1 | 3 35 | (+) 28233 | -0.003779 | | 8 2 1 3 | 5 4 1 1 | 5 35 | (+) 28235 | 0.003727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.611455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811768037 4.9300716154 2 0.3734233268 10.1613656188 3 0.5476861490 14.9032982273 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.040257555443930 @@ 6 2 -108.848011032335577 @@ 6 3 -108.673748210129617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1340 % Double Excitation Contribution : 5.8660 % ||T1||/||T2|| : 4.0059 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 | | 0.962102 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059426 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058460 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.122722 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.071477 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.053943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194045 Printed all double excitations greater than 0.048440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2763 % Double Excitation Contribution : 4.7237 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.893266 | | 5 2 | 2 1 | 34 | | -0.360460 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046229 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.084496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6459 % Double Excitation Contribution : 65.3541 % ||T1||/||T2|| : 0.7281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.551174 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.596996 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.233888 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.405059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.117722 Printed all double excitations greater than 0.161684 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= 0.547686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183072 4.981653 2 0.375701 10.223338 3 0.551019 14.993994 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= 0.551019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182979 4.979120 2 0.375588 10.220282 3 0.550853 14.989468 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= 0.550853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182984 4.979242 2 0.375594 10.220429 3 0.550862 14.989719 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.670572289139344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1076 % Double Excitation Contribution : 5.8924 % ||T1||/||T2|| : 3.9964 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 | | 0.961874 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059260 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058335 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.123496 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.072021 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.054072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194018 Printed all double excitations greater than 0.048548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2993 % Double Excitation Contribution : 4.7007 % ||T1||/||T2|| : 4.5026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.892659 | | 5 2 | 2 1 | 34 | | -0.361964 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046000 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.083598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2813 % Double Excitation Contribution : 64.7187 % ||T1||/||T2|| : 0.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.556011 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.593256 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.230641 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.404415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.118796 Printed all double excitations greater than 0.160896 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= 0.375594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187306 5.096842 2 0.380864 10.363838 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= 0.380864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187192 5.093748 2 0.380725 10.360047 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= 0.380725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187195 5.093826 2 0.380728 10.360144 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.840706063962017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0621 % Double Excitation Contribution : 5.9379 % ||T1||/||T2|| : 3.9801 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 | | 0.961423 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058812 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058008 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125000 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073036 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.054316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193971 Printed all double excitations greater than 0.048736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3527 % Double Excitation Contribution : 4.6473 % ||T1||/||T2|| : 4.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.891268 | | 5 2 | 2 1 | 34 | | -0.365409 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045440 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.081508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043115 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190916 5.195097 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190856 5.193452 Converged root to diff. 0.000060 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.030578501770634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0452 % Double Excitation Contribution : 5.9548 % ||T1||/||T2|| : 3.9741 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 | | 0.961144 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058329 | | 1 2 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.057660 | | 5 1 1 2 | 2 11 1 1 | 2 41 | 4602 | 0.125900 | | 5 1 1 2 | 5 22 2 1 | 33 52 | 5898 | 0.073605 | | 7 1 2 3 | 10 10 1 1 | 26 48 | 25751 | 0.054426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048805 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.609595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1417073528 3.8560532236 2 0.3340033590 9.0886937288 3 0.5378685401 14.6361474978 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.079727006302193 @@ 6 2 -108.887431000156482 @@ 6 3 -108.683565819091598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6621 % Double Excitation Contribution (+/-): 0.2308 % / 1.1072 % ||T1||/||T2|| : 8.5874 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 | | 0.982020 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025356 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044423 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9210 % Double Excitation Contribution (+/-): 0.1445 % / 0.9345 % ||T1||/||T2|| : 9.5751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.888600 | | 5 2 | 2 1 | 34 | | -0.405901 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021760 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.031313 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.021980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 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 : 14.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5265 % Double Excitation Contribution (+/-): 11.8172 % / 69.6562 % ||T1||/||T2|| : 0.4769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.144605 | | 5 2 | 2 1 | 34 | | -0.092607 | | 6 1 | 1 1 | 1 | | -0.373668 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.552827 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.319249 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.559830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.086085 Printed all double excitations greater than 0.180525 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= 0.537869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143675 3.909599 2 0.336189 9.148178 3 0.542093 14.751102 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= 0.542093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143572 3.906780 2 0.336075 9.145079 3 0.541857 14.744692 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= 0.541857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143577 3.906937 2 0.336082 9.145252 3 0.541870 14.745033 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.679564336998126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6599 % Double Excitation Contribution (+/-): 0.2293 % / 1.1108 % ||T1||/||T2|| : 8.5802 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 | | 0.981873 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025337 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.044639 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9276 % Double Excitation Contribution (+/-): 0.1437 % / 0.9287 % ||T1||/||T2|| : 9.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.887725 | | 5 2 | 2 1 | 34 | | -0.407584 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021606 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030966 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.021859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1250 % Double Excitation Contribution (+/-): 11.3483 % / 68.5267 % ||T1||/||T2|| : 0.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 69 | | -0.145969 | | 5 2 | 2 1 | 34 | | -0.098660 | | 6 1 | 1 1 | 1 | | -0.392091 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.542966 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (+) 25751 | 0.312784 | | 7 1 2 3 | 10 10 1 1 | 26 48 | (-) 25751 | 0.560187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.089722 Printed all double excitations greater than 0.178746 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= 0.336082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148119 4.030520 2 0.341221 9.285109 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= 0.341221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148028 4.028043 2 0.341117 9.282278 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= 0.341117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148030 4.028093 2 0.341120 9.282336 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.880314790889344 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6581 % Double Excitation Contribution (+/-): 0.2253 % / 1.1166 % ||T1||/||T2|| : 8.5745 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 | | 0.981541 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025271 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.024296 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.045036 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9429 % Double Excitation Contribution (+/-): 0.1418 % / 0.9152 % ||T1||/||T2|| : 9.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 33 | | 0.885649 | | 5 2 | 2 1 | 34 | | -0.411518 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021229 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | -0.030159 | | 7 3 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | -0.021553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020563 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151280 4.116542 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151235 4.115323 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.070199034579403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6608 % Double Excitation Contribution (+/-): 0.2219 % / 1.1173 % ||T1||/||T2|| : 8.5832 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 | | 0.981325 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025203 | | 5 1 1 2 | 2 11 1 1 | 2 41 | (-) 4602 | 0.025036 | | 5 1 1 2 | 5 22 2 1 | 33 52 | (-) 5898 | 0.045183 | | 6 1 2 2 | 11 10 1 1 | 67 40 | (-) 4552 | -0.023676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023145 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 27712 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.611455 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1811768037 4.9300716154 2 0.3734233268 10.1613656188 3 0.5476861490 14.9032982273 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.040257555443930 @@ 7 2 -108.848011032335549 @@ 7 3 -108.673748210129602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1340 % Double Excitation Contribution : 5.8660 % ||T1||/||T2|| : 4.0059 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 | | 0.962102 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059426 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058460 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.071477 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.122722 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.053943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.194045 Printed all double excitations greater than 0.048440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2763 % Double Excitation Contribution : 4.7237 % ||T1||/||T2|| : 4.4911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.893266 | | 5 3 | 2 1 | 42 | | -0.360460 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046229 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.084496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.195219 Printed all double excitations greater than 0.043468 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6459 % Double Excitation Contribution : 65.3541 % ||T1||/||T2|| : 0.7281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.551174 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.233888 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.596996 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.405059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.117722 Printed all double excitations greater than 0.161684 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= 0.547686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183072 4.981653 2 0.375701 10.223338 3 0.551019 14.993994 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= 0.551019 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182979 4.979120 2 0.375588 10.220282 3 0.550853 14.989468 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= 0.550853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182984 4.979242 2 0.375594 10.220429 3 0.550862 14.989719 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.670572289139329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1076 % Double Excitation Contribution : 5.8924 % ||T1||/||T2|| : 3.9964 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 | | 0.961874 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.059260 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058335 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.072021 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.123496 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.054072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194018 Printed all double excitations greater than 0.048548 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2993 % Double Excitation Contribution : 4.7007 % ||T1||/||T2|| : 4.5026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.892659 | | 5 3 | 2 1 | 42 | | -0.361964 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.046000 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.083598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.195243 Printed all double excitations greater than 0.043362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.2813 % Double Excitation Contribution : 64.7187 % ||T1||/||T2|| : 0.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.556011 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.230641 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.593256 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.404415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.118796 Printed all double excitations greater than 0.160896 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= 0.375594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187306 5.096842 2 0.380864 10.363838 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= 0.380864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187192 5.093748 2 0.380725 10.360047 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= 0.380725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187195 5.093826 2 0.380728 10.360144 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.840706063961989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0621 % Double Excitation Contribution : 5.9379 % ||T1||/||T2|| : 3.9801 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 | | 0.961423 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058812 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.058008 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073036 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125000 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.054316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.193971 Printed all double excitations greater than 0.048736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3527 % Double Excitation Contribution : 4.6473 % ||T1||/||T2|| : 4.5296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.891268 | | 5 3 | 2 1 | 42 | | -0.365409 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | 66 | 0.045440 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.081508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.195297 Printed all double excitations greater than 0.043115 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190916 5.195097 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190856 5.193452 Converged root to diff. 0.000060 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.030578501770634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0452 % Double Excitation Contribution : 5.9548 % ||T1||/||T2|| : 3.9741 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 | | 0.961144 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 6 2 2 | 34 21 | 2334 | 0.058329 | | 1 3 5 1 | 27 6 1 2 | 115 21 | 2415 | -0.057660 | | 5 1 1 3 | 2 3 1 1 | 2 41 | 4602 | 0.073605 | | 5 1 1 3 | 5 14 2 1 | 33 52 | 5898 | 0.125900 | | 7 2 2 1 | 2 10 1 2 | 18 25 | 24455 | 0.054426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.193954 Printed all double excitations greater than 0.048805 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 55341 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.609595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1417073528 3.8560532236 2 0.3340033590 9.0886937288 3 0.5378685401 14.6361474978 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.079727006302193 @@ 7 2 -108.887431000156468 @@ 7 3 -108.683565819091598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6621 % Double Excitation Contribution (+/-): 0.2308 % / 1.1072 % ||T1||/||T2|| : 8.5874 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 | | 0.982020 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025356 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044423 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023134 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9210 % Double Excitation Contribution (+/-): 0.1445 % / 0.9345 % ||T1||/||T2|| : 9.5751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.888600 | | 5 3 | 2 1 | 42 | | -0.405901 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021760 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.031313 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.021980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 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 : 14.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.5265 % Double Excitation Contribution (+/-): 11.8172 % / 69.6562 % ||T1||/||T2|| : 0.4769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.144605 | | 5 3 | 2 1 | 42 | | -0.092607 | | 7 1 | 1 1 | 1 | | -0.373668 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.319249 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.552827 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.559830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9434 Printed all single excitations greater than 0.086085 Printed all double excitations greater than 0.180525 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= 0.537869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143675 3.909599 2 0.336189 9.148178 3 0.542093 14.751102 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= 0.542093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143572 3.906780 2 0.336075 9.145079 3 0.541857 14.744692 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= 0.541857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143577 3.906937 2 0.336082 9.145252 3 0.541870 14.745033 Converged root to diff. -0.000013 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.679564336998126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6599 % Double Excitation Contribution (+/-): 0.2293 % / 1.1108 % ||T1||/||T2|| : 8.5802 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 | | 0.981873 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025337 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.044639 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198655 Printed all double excitations greater than 0.023153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9276 % Double Excitation Contribution (+/-): 0.1437 % / 0.9287 % ||T1||/||T2|| : 9.6046 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.887725 | | 5 3 | 2 1 | 42 | | -0.407584 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021606 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030966 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.021859 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.1250 % Double Excitation Contribution (+/-): 11.3483 % / 68.5267 % ||T1||/||T2|| : 0.5020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 69 | | -0.145969 | | 5 3 | 2 1 | 42 | | -0.098660 | | 7 1 | 1 1 | 1 | | -0.392091 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 41 | (+) 4602 | -0.312784 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.542966 | | 7 2 2 1 | 2 10 1 2 | 18 25 | (-) 24455 | 0.560187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.089722 Printed all double excitations greater than 0.178746 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= 0.336082 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148119 4.030520 2 0.341221 9.285109 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= 0.341221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148028 4.028043 2 0.341117 9.282278 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= 0.341117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148030 4.028093 2 0.341120 9.282336 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.880314790889315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6581 % Double Excitation Contribution (+/-): 0.2253 % / 1.1166 % ||T1||/||T2|| : 8.5745 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 | | 0.981541 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025271 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.045036 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.024296 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.198654 Printed all double excitations greater than 0.023168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9429 % Double Excitation Contribution (+/-): 0.1418 % / 0.9152 % ||T1||/||T2|| : 9.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 41 | | 0.885649 | | 5 3 | 2 1 | 42 | | -0.411518 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 10 1 1 1 | 66 1 | (-) 66 | -0.021229 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | -0.030159 | | 7 1 2 2 | 10 18 1 1 | 26 48 | (-) 25751 | -0.021553 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198940 Printed all double excitations greater than 0.020563 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151280 4.116542 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151235 4.115323 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.070199034579403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6608 % Double Excitation Contribution (+/-): 0.2219 % / 1.1173 % ||T1||/||T2|| : 8.5832 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 | | 0.981325 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 27 6 1 2 | 115 21 | (-) 2415 | -0.025203 | | 5 1 1 3 | 2 3 1 1 | 2 41 | (-) 4602 | 0.045183 | | 5 1 1 3 | 5 14 2 1 | 33 52 | (-) 5898 | 0.025036 | | 1 1 5 3 | 10 13 1 1 | 98 51 | (-) 5848 | -0.023676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.198656 Printed all double excitations greater than 0.023145 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 25984 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.705884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1350107447 3.6738292469 2 0.1562563900 4.2519526634 3 0.6661161829 18.1259433807 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.086423614429336 @@ 8 2 -109.065177969148706 @@ 8 3 -108.555318176268912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4905 % Double Excitation Contribution : 2.5095 % ||T1||/||T2|| : 6.2328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.693587 | | 7 2 | 1 1 | 17 | | -0.693587 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006417 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006417 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.007965 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.007965 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009712 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008773 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008077 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009712 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008773 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008077 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011274 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006941 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.020537 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.010073 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010041 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.011008 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009640 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007239 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016097 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016240 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011101 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.011008 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012333 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008093 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011014 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007257 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.020537 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010073 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010041 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.011008 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012333 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008093 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009640 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007239 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011014 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007257 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011274 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006941 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016097 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016240 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011101 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.011008 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012725 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007706 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021823 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008543 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012855 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021823 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012855 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006663 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007636 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008543 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008045 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008045 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.006832 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.006832 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022448 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022448 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013753 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013753 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007194 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007319 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012725 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007706 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008543 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008543 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021823 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012855 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021823 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012855 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006663 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007636 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022448 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008045 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.006832 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008045 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.006832 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022448 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013753 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013753 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007194 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007319 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011274 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006941 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.011008 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008771 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014844 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008789 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.006571 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.011008 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012384 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010304 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012333 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006491 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007079 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007599 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007724 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008093 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.012214 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013469 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011274 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006941 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.011008 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.012214 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008789 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013469 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008771 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.011008 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012384 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010304 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012333 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006491 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007079 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007599 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008093 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014844 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007724 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.006571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197475 Printed all double excitations greater than 0.006337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0635 % Double Excitation Contribution : 3.9365 % ||T1||/||T2|| : 4.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.689485 | | 7 2 | 1 1 | 17 | | 0.689485 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047494 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.068364 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047494 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.068364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196024 Printed all double excitations greater than 0.039681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5472 % Double Excitation Contribution : 21.4528 % ||T1||/||T2|| : 1.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.619851 | | 7 2 | 2 1 | 18 | | 0.619855 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.124584 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.118937 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.124583 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.118937 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.099950 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.099950 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.174291 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.109208 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.109207 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.174291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.177254 Printed all double excitations greater than 0.092634 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= 0.666116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137748 3.748319 2 0.158838 4.322209 3 0.667573 18.165587 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= 0.667573 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137653 3.745735 2 0.158749 4.319775 3 0.667525 18.164276 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.553909463079862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4669 % Double Excitation Contribution : 2.5331 % ||T1||/||T2|| : 6.2030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.693419 | | 7 2 | 1 1 | 17 | | -0.693419 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006438 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006438 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008025 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008025 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.009771 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.008818 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008129 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.009771 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.008818 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008129 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011279 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006943 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.021158 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.010517 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.010369 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010989 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.009693 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007264 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.016595 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.016635 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.011392 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010989 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012337 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008094 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011094 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007286 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.021158 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.010517 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.010369 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010989 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012337 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008094 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.009693 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007264 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011094 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007286 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011279 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006943 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.016595 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.016635 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.011392 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010989 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012735 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007711 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021829 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008552 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012861 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021829 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012861 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006666 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007602 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008552 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008086 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008086 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.006869 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.006869 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022453 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022453 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013759 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013759 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007204 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007324 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012735 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007711 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008552 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008552 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021829 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012861 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021829 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012861 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006666 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007602 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022453 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008086 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.006869 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008086 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.006869 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022453 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013759 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013759 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007204 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007324 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011279 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006943 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010989 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.006508 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008766 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.014884 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008788 | | 8 1 1 1 | 6 13 2 2 | 14 40 | 21854 | -0.006581 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010989 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.012116 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.010127 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012337 | | 7 1 2 1 | 12 8 1 2 | 28 35 | 21588 | 0.006469 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.007061 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007593 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007731 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008094 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.012626 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013484 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011279 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006943 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010989 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.012626 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008788 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013484 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008766 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010989 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.012116 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.010127 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012337 | | 7 2 2 2 | 12 13 1 1 | 28 67 | 23380 | -0.006469 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.007061 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007593 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008094 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.006508 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.014884 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007731 | | 4 3 5 3 | 7 2 1 1 | 55 71 | 23631 | 0.006581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197451 Printed all double excitations greater than 0.006366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0377 % Double Excitation Contribution : 3.9623 % ||T1||/||T2|| : 4.9232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.689313 | | 7 2 | 1 1 | 17 | | 0.689313 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.047371 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.068209 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.047371 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.068209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195998 Printed all double excitations greater than 0.039811 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7559 % Double Excitation Contribution : 21.2441 % ||T1||/||T2|| : 1.9254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 34 | | 0.620594 | | 7 2 | 2 1 | 18 | | 0.620597 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.124435 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | 0.118587 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | 0.124434 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.118587 | | 6 3 1 1 | 7 2 1 2 | 7 17 | 7545 | -0.098592 | | 3 2 5 1 | 14 1 1 2 | 82 16 | 14260 | -0.098593 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.173415 | | 4 1 5 1 | 7 6 1 2 | 55 33 | 21503 | 0.108459 | | 8 2 1 2 | 6 12 2 1 | 14 66 | 23310 | 0.108459 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | 0.173415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.177489 Printed all double excitations greater than 0.092183 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= 0.158749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159884 4.350667 2 0.180147 4.902060 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= 0.180147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159248 4.333350 2 0.179525 4.885121 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= 0.179525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159266 4.333836 2 0.179542 4.885598 Converged root to diff. -0.000018 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.041891929089346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2558 % Double Excitation Contribution : 2.7442 % ||T1||/||T2|| : 5.9532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.691940 | | 7 2 | 1 1 | 17 | | -0.691940 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006656 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006656 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008521 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008521 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010281 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009222 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008558 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010281 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009222 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008558 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011285 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006948 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.025982 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013837 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012899 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010853 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010068 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007443 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020341 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019564 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013609 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010853 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012333 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008084 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011719 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007516 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.025982 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013837 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012899 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010853 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012333 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008084 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010068 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007443 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011719 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007516 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011285 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006948 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020341 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019564 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013609 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010853 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012800 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007749 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021820 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008586 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012894 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021820 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012894 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006647 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007314 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008586 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008347 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008347 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.007127 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.007127 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022433 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022433 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013788 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013788 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007242 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007362 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012800 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007749 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008586 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008586 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021820 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012894 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021820 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012894 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006647 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007314 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022433 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008347 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.007127 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008347 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.007127 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022433 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013788 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013788 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007242 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007362 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011285 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006948 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010853 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010035 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.009988 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008693 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015127 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008766 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010853 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.009891 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008615 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012333 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006874 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007528 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007779 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008084 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015715 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013475 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011285 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006948 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010853 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015715 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008766 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013475 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008693 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010853 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.009891 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008615 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012333 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006874 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007528 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008084 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010035 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.009988 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015127 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.197237 Printed all double excitations greater than 0.006626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.8856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8218 % Double Excitation Contribution : 4.1782 % ||T1||/||T2|| : 4.7889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.687830 | | 7 2 | 1 1 | 17 | | 0.687830 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | 7572 | 0.046025 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.066506 | | 8 2 2 1 | 2 2 1 2 | 34 17 | 14295 | 0.046025 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | 0.066506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195777 Printed all double excitations greater than 0.040881 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159869 4.350262 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159852 4.349801 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.061582094125967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2500 % Double Excitation Contribution : 2.7500 % ||T1||/||T2|| : 5.9467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.691899 | | 7 2 | 1 1 | 17 | | -0.691899 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | 17 | -0.006661 | | 5 4 1 1 | 4 1 2 1 | 32 1 | 32 | 0.006661 | | 5 4 1 1 | 7 6 2 2 | 35 14 | 1530 | 0.008537 | | 5 4 1 1 | 22 6 2 2 | 50 14 | 1545 | -0.008537 | | 7 4 3 1 | 16 6 1 2 | 88 14 | 1583 | -0.010296 | | 1 4 5 1 | 1 6 1 2 | 89 14 | 1584 | -0.009233 | | 1 4 5 1 | 2 6 1 2 | 90 14 | 1585 | 0.008569 | | 1 4 5 1 | 15 6 1 2 | 103 14 | 1598 | 0.010296 | | 1 4 5 1 | 16 6 1 2 | 104 14 | 1599 | 0.009233 | | 1 4 5 1 | 17 6 1 2 | 105 14 | 1600 | -0.008569 | | 5 3 1 2 | 7 11 2 1 | 35 27 | 3025 | 0.011284 | | 5 3 1 2 | 9 11 2 1 | 37 27 | 3027 | 0.006947 | | 5 3 1 2 | 23 11 2 1 | 51 27 | 3041 | 0.026092 | | 5 3 1 2 | 24 11 2 1 | 52 27 | 3042 | 0.013926 | | 5 3 1 2 | 25 11 2 1 | 53 27 | 3043 | -0.012968 | | 5 3 1 2 | 27 11 2 1 | 55 27 | 3045 | 0.010850 | | 5 3 1 2 | 5 12 1 1 | 5 28 | 3110 | 0.010073 | | 5 3 1 2 | 7 12 1 1 | 7 28 | 3112 | -0.007446 | | 6 3 2 2 | 10 11 1 1 | 66 27 | 3056 | -0.020430 | | 6 3 2 2 | 11 11 1 1 | 67 27 | 3057 | -0.019642 | | 6 3 2 2 | 12 11 1 1 | 68 27 | 3058 | 0.013668 | | 6 3 2 2 | 14 11 1 1 | 70 27 | 3060 | 0.010850 | | 7 3 3 2 | 9 11 1 1 | 81 27 | 3071 | 0.012332 | | 7 3 3 2 | 10 11 1 1 | 82 27 | 3072 | -0.008083 | | 1 3 5 2 | 17 11 1 1 | 105 27 | 3095 | -0.011729 | | 1 3 5 2 | 19 11 1 1 | 107 27 | 3097 | 0.007521 | | 5 2 1 3 | 10 4 1 1 | 10 35 | 3920 | -0.026092 | | 5 2 1 3 | 11 4 1 1 | 11 35 | 3921 | -0.013926 | | 5 2 1 3 | 12 4 1 1 | 12 35 | 3922 | 0.012968 | | 5 2 1 3 | 14 4 1 1 | 14 35 | 3924 | -0.010850 | | 5 2 1 3 | 25 4 1 1 | 25 35 | 3935 | -0.012332 | | 5 2 1 3 | 26 4 1 1 | 26 35 | 3936 | 0.008083 | | 5 2 1 3 | 21 4 2 1 | 49 35 | 3959 | -0.010073 | | 5 2 1 3 | 23 4 2 1 | 51 35 | 3961 | 0.007446 | | 6 2 2 3 | 8 4 1 1 | 64 35 | 3974 | 0.011729 | | 6 2 2 3 | 10 4 1 1 | 66 35 | 3976 | -0.007521 | | 1 2 5 3 | 6 3 1 1 | 94 34 | 3889 | -0.011284 | | 1 2 5 3 | 8 3 1 1 | 96 34 | 3891 | -0.006947 | | 1 2 5 3 | 22 3 1 1 | 110 34 | 3905 | 0.020430 | | 1 2 5 3 | 23 3 1 1 | 111 34 | 3906 | 0.019642 | | 1 2 5 3 | 24 3 1 1 | 112 34 | 3907 | -0.013668 | | 1 2 5 3 | 26 3 1 1 | 114 34 | 3909 | -0.010850 | | 6 3 1 1 | 1 1 2 1 | 17 1 | 6227 | 0.012801 | | 6 3 1 1 | 3 1 2 1 | 19 1 | 6229 | 0.007750 | | 6 3 1 1 | 15 1 2 1 | 31 1 | 6241 | 0.021817 | | 6 3 1 1 | 9 2 1 2 | 9 17 | 7547 | -0.008587 | | 5 3 2 1 | 1 1 1 1 | 33 1 | 6243 | 0.012894 | | 5 3 2 1 | 9 1 1 1 | 41 1 | 6251 | -0.021817 | | 5 3 2 1 | 15 1 1 1 | 47 1 | 6257 | 0.012894 | | 8 3 3 1 | 6 1 1 1 | 66 1 | 6276 | 0.006645 | | 8 3 3 1 | 7 1 1 1 | 67 1 | 6277 | -0.007310 | | 2 3 5 1 | 14 1 1 2 | 82 16 | 7537 | 0.008587 | | 5 4 2 2 | 18 2 1 1 | 50 32 | 8833 | -0.008350 | | 5 4 2 2 | 28 2 1 1 | 60 32 | 8843 | 0.008350 | | 5 4 2 2 | 16 3 1 1 | 48 33 | 8914 | 0.007132 | | 5 4 2 2 | 26 3 1 1 | 58 33 | 8924 | -0.007132 | | 2 4 5 2 | 11 5 1 1 | 79 35 | 9111 | -0.022431 | | 6 1 1 3 | 13 22 2 1 | 29 60 | 11136 | -0.022431 | | 6 1 1 3 | 11 23 2 1 | 27 61 | 11217 | 0.013788 | | 2 1 5 3 | 1 2 1 1 | 69 40 | 9516 | -0.013788 | | 6 7 1 5 | 13 3 1 1 | 13 68 | 11784 | -0.007246 | | 6 7 1 5 | 11 4 1 1 | 11 69 | 11865 | -0.007361 | | 7 2 1 1 | 1 1 2 1 | 17 1 | 12950 | -0.012801 | | 7 2 1 1 | 3 1 2 1 | 19 1 | 12952 | -0.007750 | | 7 2 1 1 | 1 2 1 2 | 1 17 | 14262 | -0.008587 | | 7 2 1 1 | 10 2 2 2 | 26 17 | 14287 | -0.008587 | | 8 2 2 1 | 1 1 1 1 | 33 1 | 12966 | -0.021817 | | 8 2 2 1 | 7 1 1 1 | 39 1 | 12972 | 0.012894 | | 5 2 3 1 | 18 1 1 1 | 58 1 | 12991 | -0.021817 | | 5 2 3 1 | 20 1 1 1 | 60 1 | 12993 | -0.012894 | | 5 2 3 1 | 26 1 1 1 | 66 1 | 12999 | -0.006645 | | 5 2 3 1 | 27 1 1 1 | 67 1 | 13000 | 0.007310 | | 7 1 1 2 | 2 3 1 1 | 2 33 | 15591 | 0.022431 | | 8 1 2 2 | 4 10 1 1 | 36 40 | 16206 | 0.008350 | | 8 1 2 2 | 2 11 1 1 | 34 41 | 16287 | -0.007132 | | 5 1 3 2 | 21 10 1 1 | 61 40 | 16231 | 0.008350 | | 5 1 3 2 | 19 11 1 1 | 59 41 | 16312 | -0.007132 | | 5 1 3 2 | 23 13 1 1 | 63 43 | 16482 | -0.022431 | | 5 1 3 2 | 13 18 1 1 | 53 48 | 16887 | -0.013788 | | 3 1 5 2 | 15 3 1 1 | 83 33 | 15672 | -0.013788 | | 7 6 1 5 | 13 3 1 1 | 13 68 | 18507 | 0.007246 | | 7 6 1 5 | 11 4 1 1 | 11 69 | 18588 | 0.007361 | | 8 1 1 1 | 3 6 1 2 | 3 33 | 21451 | -0.011284 | | 8 1 1 1 | 1 6 2 2 | 9 33 | 21457 | 0.006947 | | 8 1 1 1 | 1 7 1 2 | 1 34 | 21505 | -0.006683 | | 8 1 1 1 | 3 7 1 2 | 3 34 | 21507 | 0.010850 | | 8 1 1 1 | 6 7 2 2 | 14 34 | 21518 | 0.010166 | | 8 1 1 1 | 7 7 2 2 | 15 34 | 21519 | 0.010084 | | 8 1 1 1 | 1 9 1 2 | 1 36 | 21617 | 0.008690 | | 8 1 1 1 | 6 9 2 2 | 14 36 | 21630 | -0.015126 | | 8 1 1 1 | 8 9 2 2 | 16 36 | 21632 | 0.008765 | | 7 1 2 1 | 2 7 1 2 | 18 34 | 21522 | -0.010850 | | 7 1 2 1 | 13 7 1 2 | 29 34 | 21533 | 0.009834 | | 7 1 2 1 | 14 7 1 2 | 30 34 | 21534 | -0.008573 | | 7 1 2 1 | 16 7 1 2 | 32 34 | 21536 | -0.012332 | | 7 1 2 1 | 13 8 1 2 | 29 35 | 21589 | 0.006869 | | 7 1 2 1 | 13 9 1 2 | 29 36 | 21645 | 0.007526 | | 7 1 2 1 | 13 11 1 2 | 29 38 | 21757 | -0.007780 | | 6 1 3 1 | 5 7 1 2 | 37 34 | 21541 | -0.008083 | | 4 1 5 1 | 8 6 1 2 | 56 33 | 21504 | 0.015800 | | 4 1 5 1 | 7 8 1 2 | 55 35 | 21615 | -0.013470 | | 8 2 1 2 | 3 11 1 1 | 3 65 | 23243 | -0.011284 | | 8 2 1 2 | 1 11 2 1 | 9 65 | 23249 | 0.006947 | | 8 2 1 2 | 3 12 1 1 | 3 66 | 23299 | 0.010850 | | 8 2 1 2 | 7 12 2 1 | 15 66 | 23311 | -0.015800 | | 8 2 1 2 | 8 12 2 1 | 16 66 | 23312 | 0.006683 | | 8 2 1 2 | 1 14 1 1 | 1 68 | 23409 | -0.008765 | | 8 2 1 2 | 6 14 2 1 | 14 68 | 23422 | 0.013470 | | 8 2 1 2 | 8 14 2 1 | 16 68 | 23424 | -0.008690 | | 7 2 2 2 | 2 12 1 1 | 18 66 | 23314 | -0.010850 | | 7 2 2 2 | 13 12 1 1 | 29 66 | 23325 | -0.009834 | | 7 2 2 2 | 14 12 1 1 | 30 66 | 23326 | 0.008573 | | 7 2 2 2 | 16 12 1 1 | 32 66 | 23328 | -0.012332 | | 7 2 2 2 | 13 13 1 1 | 29 67 | 23381 | -0.006869 | | 7 2 2 2 | 13 14 1 1 | 29 68 | 23437 | -0.007526 | | 6 2 3 2 | 5 12 1 1 | 37 66 | 23333 | -0.008083 | | 4 2 5 2 | 7 11 1 1 | 55 65 | 23295 | -0.010166 | | 4 2 5 2 | 8 11 1 1 | 56 65 | 23296 | -0.010084 | | 4 2 5 2 | 7 13 1 1 | 55 67 | 23407 | 0.015126 | | 7 3 2 3 | 13 1 1 1 | 29 70 | 23549 | 0.007780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.197231 Printed all double excitations greater than 0.006633 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 51912 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.706619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1025454708 2.7904042057 2 0.1316790237 3.5831685070 3 0.6165450684 16.7770447386 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.118888888315340 @@ 8 2 -109.089755335417337 @@ 8 3 -108.604889290758280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3181 % Double Excitation Contribution (+/-): 0.1133 % / 0.5686 % ||T1||/||T2|| : 12.0685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.697732 | | 7 2 | 1 1 | 17 | | 0.697732 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003625 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003625 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004611 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004611 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.005977 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005010 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004732 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.005977 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005010 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004732 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004521 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004406 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005667 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003869 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012110 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.006877 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006301 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004521 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004406 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005667 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003869 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.006089 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012110 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004317 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.006877 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003965 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006301 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006483 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003890 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011382 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004290 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003680 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003584 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006607 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005214 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004213 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003689 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003639 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003682 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004180 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004954 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014600 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003902 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004864 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004104 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005034 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003467 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003537 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.005042 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004971 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005238 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003458 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011332 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006876 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003708 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003511 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006483 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003890 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003584 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004180 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005214 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004213 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011382 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006607 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003639 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003682 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003689 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004290 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003680 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011332 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004864 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005034 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004104 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003467 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003458 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.005042 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004971 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003537 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005238 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006876 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004954 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014600 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003902 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003708 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003511 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005553 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005775 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003608 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007247 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004316 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003403 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005753 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004629 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004744 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006339 | | 7 1 2 1 | 12 8 1 2 | 28 35 | (-) 21588 | 0.003315 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003586 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003885 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003973 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004066 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005657 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.003455 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003987 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005553 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005775 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003608 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003965 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005753 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005657 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003455 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004316 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003987 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004629 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004744 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006339 | | 7 2 2 2 | 12 13 1 1 | 28 67 | (-) 23380 | 0.003315 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003586 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003885 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004066 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.006089 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004317 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007247 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003973 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.199317 Printed all double excitations greater than 0.003303 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.5832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8308 % Double Excitation Contribution (+/-): 0.1321 % / 1.0371 % ||T1||/||T2|| : 9.1940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.697781 | | 7 2 | 1 1 | 17 | | 0.697781 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.025155 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.034897 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.025155 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.034897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021626 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.7768 % Double Excitation Contribution (+/-): 0.7917 % / 96.4315 % ||T1||/||T2|| : 0.1690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.044216 | | 6 3 | 2 1 | 34 | | -0.053342 | | 7 2 | 2 1 | 18 | | -0.053342 | | 8 1 | 1 2 | 9 | | -0.129575 | | 8 1 | 2 2 | 10 | | 0.046123 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.673064 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.673064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.033327 Printed all double excitations greater than 0.197204 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= 0.616545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106551 2.899411 2 0.135952 3.699450 3 0.621342 16.907564 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= 0.621342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106361 2.894222 2 0.135746 3.693844 3 0.621097 16.900913 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= 0.621097 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106370 2.894483 2 0.135756 3.694121 3 0.621109 16.901242 Converged root to diff. -0.000012 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.600325137708111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3153 % Double Excitation Contribution (+/-): 0.1119 % / 0.5728 % ||T1||/||T2|| : 12.0439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.697557 | | 7 2 | 1 1 | 17 | | 0.697557 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003652 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003652 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003346 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004656 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003346 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004656 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006026 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005047 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004770 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006026 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005047 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004770 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.004852 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.004660 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.003471 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005687 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003877 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.012377 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007094 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006460 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.004852 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.004660 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.003471 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005687 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003877 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005892 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.012377 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.004242 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007094 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003888 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006460 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006490 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003894 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011368 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004295 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003673 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003593 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006608 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005216 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004217 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003691 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003640 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003655 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004173 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.004701 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014581 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003903 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.004906 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004127 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005055 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003320 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003486 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003539 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004846 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004946 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005232 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003459 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011316 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006876 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003713 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003515 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006490 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003894 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003593 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004173 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005216 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004217 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011368 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006608 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003640 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003655 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003691 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004295 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003673 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011316 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.004906 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005055 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003320 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004127 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003486 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003459 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004846 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004946 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003539 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005232 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006876 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.004701 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014581 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003903 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003713 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003515 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005550 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005774 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003609 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007233 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004299 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003399 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005745 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.004425 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004609 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006335 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003566 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003873 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003977 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004065 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.005286 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.003715 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003982 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005550 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005774 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003609 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003888 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005745 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.005286 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.003715 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004299 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003982 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.004425 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004609 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006335 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003566 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003873 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004065 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005892 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.004242 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007233 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003977 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.199314 Printed all double excitations greater than 0.003310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8317 % Double Excitation Contribution (+/-): 0.1307 % / 1.0376 % ||T1||/||T2|| : 9.1975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.697630 | | 7 2 | 1 1 | 17 | | 0.697630 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.024863 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.034661 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.024863 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.034661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198828 Printed all double excitations greater than 0.021618 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8887 % Double Excitation Contribution (+/-): 0.7860 % / 96.3253 % ||T1||/||T2|| : 0.1725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 49 | | 0.045278 | | 6 3 | 2 1 | 34 | | -0.055929 | | 7 2 | 2 1 | 18 | | -0.055929 | | 8 1 | 1 2 | 9 | | -0.131193 | | 8 1 | 2 2 | 10 | | 0.046318 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | -0.672429 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.672429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.033992 Printed all double excitations greater than 0.197090 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= 0.135756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119993 3.265187 2 0.150685 4.100341 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= 0.150685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119701 3.257233 2 0.150354 4.091328 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= 0.150354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.119707 3.257406 2 0.150360 4.091517 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -109.071073879488878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3070 % Double Excitation Contribution (+/-): 0.1069 % / 0.5861 % ||T1||/||T2|| : 11.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.696914 | | 7 2 | 1 1 | 17 | | 0.696914 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003761 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003761 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003591 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004803 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003591 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004803 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006202 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005182 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004903 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006202 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005182 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004903 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005908 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005466 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004039 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005723 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003893 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013170 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007764 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006957 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005908 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005466 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004039 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005723 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003893 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005195 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013170 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003980 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007764 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003587 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006957 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006502 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003905 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011280 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004291 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003620 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003621 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006604 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005213 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004225 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003690 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003626 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003547 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004134 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003808 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014432 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003884 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005040 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004181 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005130 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003404 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003537 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003540 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004129 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004826 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005195 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003455 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011222 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006863 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003722 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003521 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006502 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003905 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003621 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004134 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005213 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004225 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011280 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006604 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003626 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003547 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003690 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004291 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003620 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011222 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005040 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005130 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003404 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004181 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003537 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003455 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004129 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004826 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003540 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005195 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006863 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003808 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014432 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003884 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003722 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003521 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005523 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005748 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003607 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004321 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004043 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007134 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004223 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003360 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005722 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003704 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004111 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006300 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003482 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003817 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003982 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004057 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.004048 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004539 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003930 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005523 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005748 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003607 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003587 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005722 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.004048 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004539 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004223 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003930 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003704 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004111 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006300 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003482 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003817 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004057 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005195 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004321 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003980 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004043 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007134 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003982 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199306 Printed all double excitations greater than 0.003330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8409 % Double Excitation Contribution (+/-): 0.1259 % / 1.0333 % ||T1||/||T2|| : 9.2344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | -0.697089 | | 7 2 | 1 1 | 17 | | 0.697089 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 2 2 1 2 | 34 17 | (-) 7572 | 0.023641 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | 0.033610 | | 8 2 2 1 | 2 2 1 2 | 34 17 | (-) 14295 | -0.023641 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.033610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198838 Printed all double excitations greater than 0.021532 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.119707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120303 3.273621 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.120303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.120292 3.273321 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.101142006408111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2733 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3067 % Double Excitation Contribution (+/-): 0.1067 % / 0.5866 % ||T1||/||T2|| : 11.9679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 33 | | 0.696887 | | 7 2 | 1 1 | 17 | | 0.696887 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 17 1 1 1 | 17 1 | (-) 17 | 0.003766 | | 5 4 1 1 | 4 1 2 1 | 32 1 | (-) 32 | 0.003766 | | 5 4 1 1 | 6 6 2 2 | 34 14 | (-) 1529 | -0.003601 | | 5 4 1 1 | 7 6 2 2 | 35 14 | (-) 1530 | -0.004811 | | 5 4 1 1 | 21 6 2 2 | 49 14 | (-) 1544 | -0.003601 | | 5 4 1 1 | 22 6 2 2 | 50 14 | (-) 1545 | -0.004811 | | 7 4 3 1 | 16 6 1 2 | 88 14 | (-) 1583 | 0.006209 | | 1 4 5 1 | 1 6 1 2 | 89 14 | (-) 1584 | 0.005190 | | 1 4 5 1 | 2 6 1 2 | 90 14 | (-) 1585 | -0.004908 | | 1 4 5 1 | 15 6 1 2 | 103 14 | (-) 1598 | 0.006209 | | 1 4 5 1 | 16 6 1 2 | 104 14 | (-) 1599 | 0.005190 | | 1 4 5 1 | 17 6 1 2 | 105 14 | (-) 1600 | -0.004908 | | 5 3 1 2 | 23 11 2 1 | 51 27 | (-) 3041 | -0.005947 | | 5 3 1 2 | 24 11 2 1 | 52 27 | (-) 3042 | -0.005502 | | 5 3 1 2 | 25 11 2 1 | 53 27 | (-) 3043 | 0.004062 | | 5 3 1 2 | 5 12 1 1 | 5 28 | (-) 3110 | 0.005722 | | 5 3 1 2 | 7 12 1 1 | 7 28 | (-) 3112 | -0.003892 | | 6 3 2 2 | 10 11 1 1 | 66 27 | (-) 3056 | -0.013197 | | 6 3 2 2 | 11 11 1 1 | 67 27 | (-) 3057 | -0.007792 | | 6 3 2 2 | 12 11 1 1 | 68 27 | (-) 3058 | 0.006977 | | 5 2 1 3 | 10 4 1 1 | 10 35 | (-) 3920 | -0.005947 | | 5 2 1 3 | 11 4 1 1 | 11 35 | (-) 3921 | -0.005502 | | 5 2 1 3 | 12 4 1 1 | 12 35 | (-) 3922 | 0.004062 | | 5 2 1 3 | 21 4 2 1 | 49 35 | (-) 3959 | 0.005722 | | 5 2 1 3 | 23 4 2 1 | 51 35 | (-) 3961 | -0.003892 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (+) 3905 | -0.005168 | | 1 2 5 3 | 22 3 1 1 | 110 34 | (-) 3905 | -0.013197 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (+) 3906 | -0.003971 | | 1 2 5 3 | 23 3 1 1 | 111 34 | (-) 3906 | -0.007792 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (+) 3907 | 0.003572 | | 1 2 5 3 | 24 3 1 1 | 112 34 | (-) 3907 | 0.006977 | | 6 3 1 1 | 1 1 2 1 | 17 1 | (-) 6227 | -0.006502 | | 6 3 1 1 | 3 1 2 1 | 19 1 | (-) 6229 | -0.003906 | | 6 3 1 1 | 15 1 2 1 | 31 1 | (-) 6241 | -0.011275 | | 6 3 1 1 | 7 2 1 2 | 7 17 | (-) 7545 | 0.004289 | | 6 3 1 1 | 8 2 1 2 | 8 17 | (-) 7546 | 0.003617 | | 6 3 1 1 | 11 2 1 2 | 11 17 | (-) 7549 | 0.003622 | | 5 3 2 1 | 1 1 1 1 | 33 1 | (-) 6243 | -0.006603 | | 5 3 2 1 | 11 1 1 1 | 43 1 | (-) 6253 | 0.005212 | | 5 3 2 1 | 14 1 1 1 | 46 1 | (-) 6256 | 0.004226 | | 5 3 2 1 | 21 1 1 2 | 53 16 | (+) 7508 | -0.003689 | | 8 3 3 1 | 6 1 1 1 | 66 1 | (-) 6276 | -0.003624 | | 8 3 3 1 | 7 1 1 1 | 67 1 | (-) 6277 | 0.003544 | | 2 3 5 1 | 14 1 1 2 | 82 16 | (-) 7537 | -0.004133 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (+) 8868 | 0.003771 | | 6 4 1 2 | 2 3 1 1 | 2 33 | (-) 8868 | -0.014421 | | 6 4 1 2 | 3 3 1 1 | 3 33 | (-) 8869 | 0.003881 | | 5 4 2 2 | 4 2 1 1 | 36 32 | (+) 8819 | 0.005046 | | 5 4 2 2 | 28 2 1 1 | 60 32 | (-) 8843 | 0.004181 | | 5 4 2 2 | 2 3 1 1 | 34 33 | (+) 8900 | -0.005134 | | 5 4 2 2 | 3 3 1 1 | 35 33 | (+) 8901 | 0.003408 | | 5 4 2 2 | 26 3 1 1 | 58 33 | (-) 8924 | -0.003537 | | 5 4 2 2 | 12 5 1 1 | 44 35 | (-) 9076 | -0.003540 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (+) 8949 | -0.004101 | | 2 4 5 2 | 15 3 1 1 | 83 33 | (-) 8949 | 0.004820 | | 2 4 5 2 | 11 5 1 1 | 79 35 | (+) 9111 | 0.005193 | | 6 1 1 3 | 4 22 1 1 | 4 60 | (-) 11111 | -0.003455 | | 6 1 1 3 | 13 22 2 1 | 29 60 | (-) 11136 | 0.011217 | | 6 1 1 3 | 11 23 2 1 | 27 61 | (-) 11217 | -0.006862 | | 6 7 1 5 | 13 3 1 1 | 13 68 | (-) 11784 | 0.003723 | | 6 7 1 5 | 11 4 1 1 | 11 69 | (-) 11865 | 0.003521 | | 7 2 1 1 | 1 1 2 1 | 17 1 | (-) 12950 | -0.006502 | | 7 2 1 1 | 3 1 2 1 | 19 1 | (-) 12952 | -0.003906 | | 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 14264 | 0.003622 | | 7 2 1 1 | 10 2 2 2 | 26 17 | (-) 14287 | -0.004133 | | 8 2 2 1 | 3 1 1 1 | 35 1 | (-) 12968 | 0.005212 | | 8 2 2 1 | 6 1 1 1 | 38 1 | (-) 12971 | 0.004226 | | 5 2 3 1 | 18 1 1 1 | 58 1 | (-) 12991 | -0.011275 | | 5 2 3 1 | 20 1 1 1 | 60 1 | (-) 12993 | -0.006603 | | 5 2 3 1 | 26 1 1 1 | 66 1 | (-) 12999 | -0.003624 | | 5 2 3 1 | 27 1 1 1 | 67 1 | (-) 13000 | 0.003544 | | 5 2 3 1 | 13 1 1 2 | 53 16 | (+) 14231 | -0.003689 | | 3 2 5 1 | 14 1 1 2 | 82 16 | (-) 14260 | 0.004289 | | 3 2 5 1 | 15 1 1 2 | 83 16 | (-) 14261 | 0.003617 | | 7 1 1 2 | 2 3 1 1 | 2 33 | (-) 15591 | 0.011217 | | 7 1 1 2 | 4 10 2 1 | 20 40 | (+) 16190 | 0.005046 | | 7 1 1 2 | 2 11 2 1 | 18 41 | (+) 16271 | -0.005134 | | 7 1 1 2 | 3 11 2 1 | 19 41 | (+) 16272 | 0.003408 | | 8 1 2 2 | 4 10 1 1 | 36 40 | (-) 16206 | -0.004181 | | 8 1 2 2 | 2 11 1 1 | 34 41 | (-) 16287 | 0.003537 | | 5 1 3 2 | 12 2 1 1 | 52 32 | (-) 15558 | 0.003455 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (+) 16320 | -0.004101 | | 5 1 3 2 | 27 11 1 1 | 67 41 | (-) 16320 | 0.004820 | | 5 1 3 2 | 15 13 1 1 | 55 43 | (-) 16474 | 0.003540 | | 5 1 3 2 | 23 13 1 1 | 63 43 | (+) 16482 | -0.005193 | | 3 1 5 2 | 15 3 1 1 | 83 33 | (-) 15672 | -0.006862 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (+) 16239 | 0.003771 | | 3 1 5 2 | 1 10 1 1 | 69 40 | (-) 16239 | -0.014421 | | 3 1 5 2 | 2 10 1 1 | 70 40 | (-) 16240 | 0.003881 | | 7 6 1 5 | 13 3 1 1 | 13 68 | (-) 18507 | 0.003723 | | 7 6 1 5 | 11 4 1 1 | 11 69 | (-) 18588 | 0.003521 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (+) 21451 | -0.005521 | | 8 1 1 1 | 3 6 1 2 | 3 33 | (-) 21451 | -0.005746 | | 8 1 1 1 | 1 6 2 2 | 9 33 | (-) 21457 | 0.003607 | | 8 1 1 1 | 6 7 2 2 | 14 34 | (-) 21518 | 0.004367 | | 8 1 1 1 | 7 7 2 2 | 15 34 | (-) 21519 | 0.004076 | | 8 1 1 1 | 6 9 2 2 | 14 36 | (-) 21630 | -0.007125 | | 8 1 1 1 | 8 9 2 2 | 16 36 | (-) 21632 | 0.004219 | | 8 1 1 1 | 6 13 2 2 | 14 40 | (-) 21854 | -0.003356 | | 7 1 2 1 | 2 7 1 2 | 18 34 | (-) 21522 | -0.005721 | | 7 1 2 1 | 13 7 1 2 | 29 34 | (-) 21533 | 0.003677 | | 7 1 2 1 | 14 7 1 2 | 30 34 | (-) 21534 | -0.004090 | | 7 1 2 1 | 16 7 1 2 | 32 34 | (-) 21536 | -0.006298 | | 7 1 2 1 | 13 8 1 2 | 29 35 | (-) 21589 | 0.003478 | | 7 1 2 1 | 13 9 1 2 | 29 36 | (-) 21645 | 0.003815 | | 7 1 2 1 | 13 11 1 2 | 29 38 | (-) 21757 | -0.003982 | | 6 1 3 1 | 5 7 1 2 | 37 34 | (-) 21541 | -0.004057 | | 4 1 5 1 | 7 6 1 2 | 55 33 | (-) 21503 | -0.003999 | | 4 1 5 1 | 8 6 1 2 | 56 33 | (-) 21504 | 0.004572 | | 4 1 5 1 | 7 8 1 2 | 55 35 | (-) 21615 | -0.003925 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (+) 23243 | 0.005521 | | 8 2 1 2 | 3 11 1 1 | 3 65 | (-) 23243 | 0.005746 | | 8 2 1 2 | 1 11 2 1 | 9 65 | (-) 23249 | -0.003607 | | 8 2 1 2 | 1 12 1 1 | 1 66 | (+) 23297 | -0.003572 | | 8 2 1 2 | 3 12 1 1 | 3 66 | (-) 23299 | -0.005721 | | 8 2 1 2 | 6 12 2 1 | 14 66 | (-) 23310 | -0.003999 | | 8 2 1 2 | 7 12 2 1 | 15 66 | (-) 23311 | 0.004572 | | 8 2 1 2 | 1 14 1 1 | 1 68 | (-) 23409 | 0.004219 | | 8 2 1 2 | 6 14 2 1 | 14 68 | (-) 23422 | -0.003925 | | 7 2 2 2 | 13 12 1 1 | 29 66 | (-) 23325 | 0.003677 | | 7 2 2 2 | 14 12 1 1 | 30 66 | (-) 23326 | -0.004090 | | 7 2 2 2 | 16 12 1 1 | 32 66 | (-) 23328 | 0.006298 | | 7 2 2 2 | 13 13 1 1 | 29 67 | (-) 23381 | 0.003478 | | 7 2 2 2 | 13 14 1 1 | 29 68 | (-) 23437 | 0.003815 | | 6 2 3 2 | 5 12 1 1 | 37 66 | (-) 23333 | 0.004057 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (+) 23295 | 0.005168 | | 4 2 5 2 | 7 11 1 1 | 55 65 | (-) 23295 | 0.004367 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (+) 23296 | 0.003971 | | 4 2 5 2 | 8 11 1 1 | 56 65 | (-) 23296 | 0.004076 | | 4 2 5 2 | 7 13 1 1 | 55 67 | (-) 23407 | -0.007125 | | 7 3 2 3 | 13 1 1 1 | 29 70 | (-) 23549 | -0.003982 | | 4 3 5 3 | 7 2 1 1 | 55 71 | (-) 23631 | -0.003356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.003331 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6816630468 Total MP2 energy: -109.2601292080 Total CC2 energy: -109.2988736948 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5409285 | 14.71941 | 118720.075 | 92.37 | | ^1Ag | 2 | 0.6379114 | 17.35845 | 140005.361 | 86.20 | | ^1Ag | 3 | 0.6390407 | 17.38918 | 140253.219 | 91.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5196929 | 14.14156 | 114059.398 | 97.21 | | ^3Ag | 2 | 0.5944557 | 16.17596 | 130467.947 | 96.30 | | ^3Ag | 3 | 0.6325459 | 17.21245 | 138827.779 | 97.06 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4539686 | 12.35312 | 99634.599 | 81.04 | | ^1B3u | 2 | 0.5711649 | 15.54219 | 125356.196 | 95.59 | | ^1B3u | 3 | 0.6269591 | 17.06042 | 137601.614 | 92.60 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3899607 | 10.61137 | 85586.480 | 95.88 | | ^3B3u | 2 | 0.5536304 | 15.06505 | 121507.834 | 98.64 | | ^3B3u | 3 | 0.6181352 | 16.82031 | 135664.989 | 96.82 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4539686 | 12.35312 | 99634.599 | 81.04 | | ^1B2u | 2 | 0.5711649 | 15.54219 | 125356.196 | 95.59 | | ^1B2u | 3 | 0.6269591 | 17.06042 | 137601.614 | 92.60 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3899607 | 10.61137 | 85586.480 | 95.88 | | ^3B2u | 2 | 0.5536304 | 15.06505 | 121507.834 | 98.64 | | ^3B2u | 3 | 0.6181352 | 16.82031 | 135664.989 | 96.82 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6390403 | 17.38917 | 140253.127 | 87.48 | | ^1B1g | 2 | 0.6460148 | 17.57896 | 141783.856 | 88.62 | | ^1B1g | 3 | 0.9162799 | 24.93324 | 201100.195 | 20.81 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6378078 | 17.35563 | 139982.639 | 96.98 | | ^3B1g | 2 | 0.6456174 | 17.56814 | 141696.644 | 96.41 | | ^3B1g | 3 | 0.9175397 | 24.96752 | 201376.682 | 51.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2692442 | 7.32651 | 59092.272 | 96.91 | | ^1B1u | 2 | 0.3639715 | 9.90417 | 79882.512 | 96.05 | | ^1B1u | 3 | 0.5159300 | 14.03917 | 113233.550 | 93.35 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1549974 | 4.21769 | 34017.992 | 99.31 | | ^3B1u | 2 | 0.2000693 | 5.44416 | 43910.126 | 99.27 | | ^3B1u | 3 | 0.3926687 | 10.68506 | 86180.820 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2349802 | 6.39414 | 51572.194 | 93.77 | | ^1B2g | 2 | 0.4676841 | 12.72633 | 102644.805 | 97.15 | | ^1B2g | 3 | 0.6528588 | 17.76519 | 143285.952 | 93.60 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2004498 | 5.45452 | 43993.643 | 98.29 | | ^3B2g | 2 | 0.4240367 | 11.53863 | 93065.294 | 99.22 | | ^3B2g | 3 | 0.6450484 | 17.55266 | 141571.766 | 97.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2349802 | 6.39414 | 51572.194 | 93.77 | | ^1B3g | 2 | 0.4676841 | 12.72633 | 102644.805 | 97.15 | | ^1B3g | 3 | 0.6528588 | 17.76519 | 143285.952 | 93.60 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2004498 | 5.45452 | 43993.643 | 98.29 | | ^3B3g | 2 | 0.4240367 | 11.53863 | 93065.294 | 99.22 | | ^3B3g | 3 | 0.6450484 | 17.55266 | 141571.766 | 97.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2407795 | 6.55194 | 52844.992 | 97.42 | | ^1Au | 2 | 0.2692443 | 7.32651 | 59092.292 | 96.91 | | ^1Au | 3 | 0.7530024 | 20.49024 | 165264.913 | 93.64 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2000682 | 5.44413 | 43909.897 | 99.27 | | ^3Au | 2 | 0.2381769 | 6.48112 | 52273.792 | 99.05 | | ^3Au | 3 | 0.7496399 | 20.39874 | 164526.940 | 98.21 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7579452260 2 ^1Ag -108.6609623284 3 ^1Ag -108.6598330021 1 ^3Ag -108.7791808329 2 ^3Ag -108.7044179848 3 ^3Ag -108.6663277870 1 ^1B3u -108.8449050527 2 ^1B3u -108.7277088336 3 ^1B3u -108.6719146046 1 ^3B3u -108.9089129959 2 ^3B3u -108.7452432641 3 ^3B3u -108.6807385177 1 ^1B2u -108.8449050527 2 ^1B2u -108.7277088336 3 ^1B2u -108.6719146046 1 ^3B2u -108.9089129959 2 ^3B2u -108.7452432641 3 ^3B2u -108.6807385177 1 ^1B1g -108.6598334214 2 ^1B1g -108.6528589053 3 ^1B1g -108.3825937797 1 ^3B1g -108.6610658543 2 ^3B1g -108.6532562762 3 ^3B1g -108.3813340117 1 ^1B1u -109.0296294909 2 ^1B1u -108.9349021862 3 ^1B1u -108.7829436729 1 ^3B1u -109.1438763152 2 ^3B1u -109.0988044376 3 ^3B1u -108.9062049814 1 ^1B2g -109.0638934849 2 ^1B2g -108.8311895456 3 ^1B2g -108.6460148562 1 ^3B2g -109.0984239049 2 ^3B2g -108.8748370128 3 ^3B2g -108.6538252620 1 ^1B3g -109.0638934849 2 ^1B3g -108.8311895456 3 ^1B3g -108.6460148562 1 ^3B3g -109.0984239049 2 ^3B3g -108.8748370128 3 ^3B3g -108.6538252620 1 ^1Au -109.0580941917 2 ^1Au -109.0296294008 3 ^1Au -108.5458713377 1 ^3Au -109.0988054811 2 ^3Au -109.0606967731 3 ^3Au -108.5492337890 Total SCF energy: -108.6816630468 Total RSTAR energy: -109.2988736948 Total CCSD energy: -109.1709641159 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3186074 | 8.66975 | 69926.246 | 1.34 | | ^1Ag | 2 | 0.4520130 | 12.29990 | 99205.392 | 14.57 | | ^1Ag | 3 | 0.4579236 | 12.46074 | 100502.622 | 0.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5067515 | 13.78941 | 111219.091 | 22.17 | | ^3Ag | 2 | 0.5272358 | 14.34682 | 115714.877 | 98.27 | | ^3Ag | 3 | 0.5655666 | 15.38985 | 124127.517 | 60.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3921004 | 10.66960 | 86056.093 | 36.85 | | ^1B3u | 2 | 0.4998450 | 13.60148 | 109703.304 | 34.51 | | ^1B3u | 3 | 0.5239538 | 14.25751 | 114994.569 | 45.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3716719 | 10.11371 | 81572.558 | 90.54 | | ^3B3u | 2 | 0.3859863 | 10.50322 | 84714.210 | 7.58 | | ^3B3u | 3 | 0.4499086 | 12.24264 | 98743.526 | 31.49 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3921004 | 10.66960 | 86056.093 | 36.85 | | ^1B2u | 2 | 0.4998450 | 13.60148 | 109703.304 | 34.51 | | ^1B2u | 3 | 0.5239538 | 14.25751 | 114994.569 | 45.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3716719 | 10.11371 | 81572.558 | 90.54 | | ^3B2u | 2 | 0.3859863 | 10.50322 | 84714.210 | 7.58 | | ^3B2u | 3 | 0.4499086 | 12.24264 | 98743.526 | 31.49 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3791620 | 10.31752 | 83216.430 | 0.03 | | ^1B1g | 2 | 0.4520129 | 12.29990 | 99205.368 | 8.48 | | ^1B1g | 3 | 0.4579235 | 12.46073 | 100502.580 | 0.19 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3173184 | 8.63467 | 69643.334 | 0.34 | | ^3B1g | 2 | 0.3766760 | 10.24988 | 82670.830 | 1.42 | | ^3B1g | 3 | 0.4743263 | 12.90708 | 104102.599 | 20.80 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1983487 | 5.39734 | 43532.518 | 95.22 | | ^1B1u | 2 | 0.3279622 | 8.92431 | 71979.391 | 95.51 | | ^1B1u | 3 | 0.5456285 | 14.84731 | 119751.606 | 94.03 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0618270 | 1.68240 | 13569.450 | 99.41 | | ^3B1u | 2 | 0.1250211 | 3.40200 | 27438.956 | 99.29 | | ^3B1u | 3 | 0.3543863 | 9.64334 | 77778.805 | 98.81 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2002871 | 5.45009 | 43957.927 | 94.52 | | ^1B2g | 2 | 0.4012239 | 10.91786 | 88058.458 | 95.90 | | ^1B2g | 3 | 0.6114546 | 16.63853 | 134198.774 | 80.37 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1572995 | 4.28034 | 34523.245 | 98.77 | | ^3B2g | 2 | 0.3546880 | 9.65155 | 77845.023 | 99.06 | | ^3B2g | 3 | 0.6095946 | 16.58791 | 133790.558 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2002871 | 5.45009 | 43957.927 | 94.52 | | ^1B3g | 2 | 0.4012239 | 10.91786 | 88058.458 | 95.90 | | ^1B3g | 3 | 0.6114546 | 16.63853 | 134198.774 | 80.37 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1572995 | 4.28034 | 34523.245 | 98.77 | | ^3B3g | 2 | 0.3546880 | 9.65155 | 77845.023 | 99.06 | | ^3B3g | 3 | 0.6095946 | 16.58791 | 133790.558 | 97.35 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1760012 | 4.78924 | 38627.788 | 96.69 | | ^1Au | 2 | 0.1983490 | 5.39735 | 43532.580 | 95.22 | | ^1Au | 3 | 0.7058842 | 19.20809 | 154923.682 | 86.65 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1250205 | 3.40198 | 27438.835 | 99.29 | | ^3Au | 2 | 0.1631184 | 4.43868 | 35800.349 | 98.87 | | ^3Au | 3 | 0.7066194 | 19.22809 | 155085.026 | 96.50 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8523566912 2 ^1Ag -108.7189510878 3 ^1Ag -108.7130404702 1 ^3Ag -108.6642126444 2 ^3Ag -108.6437283379 3 ^3Ag -108.6053975282 1 ^1B3u -108.7788637020 2 ^1B3u -108.6711190789 3 ^1B3u -108.6470103047 1 ^3B3u -108.7992921925 2 ^3B3u -108.7849777716 3 ^3B3u -108.7210555037 1 ^1B2u -108.7788637020 2 ^1B2u -108.6711190789 3 ^1B2u -108.6470103047 1 ^3B2u -108.7992921925 2 ^3B2u -108.7849777716 3 ^3B2u -108.7210555037 1 ^1B1g -108.7918021585 2 ^1B1g -108.7189511975 3 ^1B1g -108.7130406638 1 ^3B1g -108.8536457370 2 ^3B1g -108.7942880958 3 ^3B1g -108.6966377718 1 ^1B1u -108.9726153686 2 ^1B1u -108.8430018752 3 ^1B1u -108.6253356473 1 ^3B1u -109.1091371514 2 ^3B1u -109.0459430305 3 ^3B1u -108.8165778014 1 ^1B2g -108.9706770608 2 ^1B2g -108.7697402573 3 ^1B2g -108.5595095073 1 ^3B2g -109.0136646359 2 ^3B2g -108.8162760916 3 ^3B2g -108.5613694761 1 ^1B3g -108.9706770608 2 ^1B3g -108.7697402573 3 ^1B3g -108.5595095073 1 ^3B3g -109.0136646359 2 ^3B3g -108.8162760916 3 ^3B3g -108.5613694761 1 ^1Au -108.9949629608 2 ^1Au -108.9726150853 3 ^1Au -108.4650798744 1 ^3Au -109.0459435853 2 ^3Au -109.0078457226 3 ^3Au -108.4643447367 Total SCF energy: -108.6816630468 Total RSTAR energy: -109.1709641159 Total CC3 energy: -109.2214343591 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2470229 | 6.72184 | 54215.263 | 0.93 | | ^1Ag | 2 | 0.3723981 | 10.13347 | 81731.944 | 0.56 | | ^1Ag | 3 | 0.3834694 | 10.43473 | 84161.805 | 5.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2495342 | 6.79017 | 54766.435 | 0.29 | | ^3Ag | 2 | 0.4137862 | 11.25969 | 90815.568 | 3.37 | | ^3Ag | 3 | 0.5068882 | 13.79313 | 111249.109 | 97.63 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3155304 | 8.58602 | 69250.914 | 13.29 | | ^1B3u | 2 | 0.4143225 | 11.27429 | 90933.274 | 3.69 | | ^1B3u | 3 | 0.4756794 | 12.94390 | 104399.571 | 64.40 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2930860 | 7.97528 | 64324.936 | 3.70 | | ^3B3u | 2 | 0.3220040 | 8.76218 | 70671.714 | 40.34 | | ^3B3u | 3 | 0.3844328 | 10.46095 | 84373.247 | 54.13 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3155304 | 8.58602 | 69250.914 | 13.29 | | ^1B2u | 2 | 0.4143225 | 11.27429 | 90933.274 | 3.69 | | ^1B2u | 3 | 0.4756794 | 12.94390 | 104399.571 | 64.40 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2930860 | 7.97528 | 64324.936 | 3.70 | | ^3B2u | 2 | 0.3220040 | 8.76218 | 70671.714 | 40.34 | | ^3B2u | 3 | 0.3844328 | 10.46095 | 84373.247 | 54.13 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3139097 | 8.54192 | 68895.216 | 0.03 | | ^1B1g | 2 | 0.3723970 | 10.13344 | 81731.690 | 0.30 | | ^1B1g | 3 | 0.3834648 | 10.43461 | 84160.805 | 2.96 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2495335 | 6.79015 | 54766.264 | 0.29 | | ^3B1g | 2 | 0.3005584 | 8.17861 | 65964.943 | 0.92 | | ^3B1g | 3 | 0.3956351 | 10.76578 | 86831.871 | 5.19 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1795444 | 4.88565 | 39405.436 | 95.82 | | ^1B1u | 2 | 0.2608532 | 7.09818 | 57250.661 | 96.22 | | ^1B1u | 3 | 0.4832714 | 13.15048 | 106065.803 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0685664 | 1.86579 | 15048.581 | 99.34 | | ^3B1u | 2 | 0.1202918 | 3.27331 | 26400.988 | 99.31 | | ^3B1u | 3 | 0.3468103 | 9.43719 | 76116.051 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1908559 | 5.19345 | 41888.019 | 94.05 | | ^1B2g | 2 | 0.3807283 | 10.36014 | 83560.201 | 95.35 | | ^1B2g | 3 | 0.5508621 | 14.98972 | 120900.249 | 35.28 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1512353 | 4.11532 | 33192.317 | 98.66 | | ^3B2g | 2 | 0.3411196 | 9.28234 | 74867.091 | 98.94 | | ^3B2g | 3 | 0.5418700 | 14.74503 | 118926.722 | 20.13 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1908559 | 5.19345 | 41888.019 | 94.05 | | ^1B3g | 2 | 0.3807283 | 10.36014 | 83560.201 | 95.35 | | ^1B3g | 3 | 0.5508621 | 14.98972 | 120900.249 | 35.28 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1512353 | 4.11532 | 33192.317 | 98.66 | | ^3B3g | 2 | 0.3411196 | 9.28234 | 74867.091 | 98.94 | | ^3B3g | 3 | 0.5418700 | 14.74503 | 118926.722 | 20.13 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1598523 | 4.34980 | 35083.517 | 97.25 | | ^1Au | 2 | 0.1795424 | 4.88560 | 39405.008 | 95.82 | | ^1Au | 3 | 0.6675249 | 18.16428 | 146504.779 | 78.76 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1202924 | 3.27332 | 26401.120 | 99.31 | | ^3Au | 2 | 0.1503605 | 4.09152 | 33000.311 | 98.84 | | ^3Au | 3 | 0.6211092 | 16.90124 | 136317.716 | 2.89 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.9744114419 2 ^1Ag -108.8490362176 3 ^1Ag -108.8379649585 1 ^3Ag -108.9719001205 2 ^3Ag -108.8076481832 3 ^3Ag -108.7145461173 1 ^1B3u -108.9059039768 2 ^1B3u -108.8071118731 3 ^1B3u -108.7457549101 1 ^3B3u -108.9283483820 2 ^3B3u -108.8994303332 3 ^3B3u -108.8370015550 1 ^1B2u -108.9059039768 2 ^1B2u -108.8071118731 3 ^1B2u -108.7457549101 1 ^3B2u -108.9283483820 2 ^3B2u -108.8994303332 3 ^3B2u -108.8370015550 1 ^1B1g -108.9075246559 2 ^1B1g -108.8490373764 3 ^1B1g -108.8379695115 1 ^3B1g -108.9719008958 2 ^3B1g -108.9208759616 3 ^3B1g -108.8257992422 1 ^1B1u -109.0418899810 2 ^1B1u -108.9605811514 3 ^1B1u -108.7381629957 1 ^3B1u -109.1528679781 2 ^3B1u -109.1011426067 3 ^3B1u -108.8746241075 1 ^1B2g -109.0305785018 2 ^1B2g -108.8407060640 3 ^1B2g -108.6705722891 1 ^3B2g -109.0701990346 2 ^3B2g -108.8803147909 3 ^3B2g -108.6795643370 1 ^1B3g -109.0305785018 2 ^1B3g -108.8407060640 3 ^1B3g -108.6705722891 1 ^3B3g -109.0701990346 2 ^3B3g -108.8803147909 3 ^3B3g -108.6795643370 1 ^1Au -109.0615820941 2 ^1Au -109.0418919291 3 ^1Au -108.5539094631 1 ^3Au -109.1011420064 2 ^3Au -109.0710738795 3 ^3Au -108.6003251377 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 67929.368 17063.474 Date and time (Linux) : Sat Jan 25 14:09:45 2020 Host name : nazare054.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 52 minutes 13 seconds Total wall time used in DALTON: 4 hours 44 minutes 24 seconds Date and time (Linux) : Sat Jan 25 14:09:45 2020 Host name : nazare054.cluster