************************************************************************ *************** 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) : Thu Jan 23 20:25:05 2020 Host name : nazare090.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.65000000 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 0.6500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.6500000000 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: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.313465 0.000000 1.000000 0.000000 IC 3.313465 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 152522.82 MHz ( 5.087614 cm-1) @ Nuclear repulsion energy : 37.692307692308 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 2.58 seconds Total CPU time used in HERMIT: 2.79 seconds Total wall time used in HERMIT: 0.71 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 -15.939387 -1.439101 -0.315847 Huckel EHT eigenvalues for symmetry : 2 -0.744600 Huckel EHT eigenvalues for symmetry : 3 -0.744600 Huckel EHT eigenvalues for symmetry : 5 -15.733567 -0.770915 -0.078782 Huckel EHT eigenvalues for symmetry : 6 -0.272800 Huckel EHT eigenvalues for symmetry : 7 -0.272800 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 20:25:07 2020 Host name : nazare090.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.24 seconds WALL time used in FORMSUP is 0.24 seconds @ 1 -106.686119347 6.17D+00 -1.07D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.960506 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -107.580490539 1.74D+00 -8.94D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.914190 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -107.657978862 2.23D-01 -7.75D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934170 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -107.661988604 5.91D-02 -4.01D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934055 @ MULPOP N _1 -0.00; N _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -107.662314224 6.20D-03 -3.26D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934263 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 6 -107.662318483 8.57D-04 -4.26D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934282 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -107.662318550 8.42D-05 -6.77D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934279 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -107.662318551 8.05D-06 -7.28D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.934280 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -107.662318551 7.56D-07 -7.25D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -107.662318551074 7.56D-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 -15.61980855 -1.65212179 -0.66205930 0.30071477 0.39038212 0.78748016 1.07637098 1.20612427 1.75772192 2.54103964 2.64893742 3.04421176 3.20279458 3.57297862 5.19738017 6.56823841 6.71286340 7.27531126 7.94631414 8.64086064 9.14413941 10.01703407 10.18552741 2 B3u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303 2.73165814 3.04366752 4.25328705 7.03347079 7.23959916 8.62575311 8.64126824 9.10094325 11.84899352 14.75219910 26.45726235 3 B2u -0.89150071 0.30923195 1.13995702 1.23918904 2.46572303 2.73165814 3.04366752 4.25328705 7.03347079 7.23959916 8.62575311 8.64126824 9.10094325 11.84899352 14.75219910 26.45726235 4 B1g 0.78748016 2.54103964 3.20279458 6.71286340 7.27531126 8.64086064 10.18552741 10.34950937 5 B1u -15.51103251 -0.61971660 0.27729389 0.61319801 1.00012975 1.17585225 1.43079633 2.15458912 2.64293936 2.85193107 3.60722818 3.93327050 4.38983027 4.58261017 6.40256878 7.65109019 7.85205723 7.89187749 8.29083083 9.85290408 10.03675778 13.35023838 6 B2g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518 3.17210084 3.75768637 5.82985739 8.37844103 8.51300785 8.90094421 10.40899418 10.92398477 14.80259294 19.07275947 29.12992251 7 B3g 0.32037486 0.69369777 1.41396951 2.15226694 3.16111518 3.17210084 3.75768637 5.82985739 8.37844103 8.51300785 8.90094421 10.40899418 10.92398477 14.80259294 19.07275947 29.12992251 8 Au 1.17585225 2.85193107 4.58261017 7.85205723 7.89187749 10.03675778 13.82747952 15.79395801 E(LUMO) : 0.27729389 au (symmetry 5) - E(HOMO) : -0.61971660 au (symmetry 5) ------------------------------------------ gap : 0.89701049 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.605 0.333 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -107.662318551074 @ Nuclear repulsion: 37.692307692308 @ Electronic energy: -145.354626243381 @ Final gradient norm: 0.000000756473 Date and time (Linux) : Thu Jan 23 20:25:07 2020 Host name : nazare090.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 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 0.7063 -0.0200 0.0008 0.0886 -0.0186 -0.0000 -0.0916 2 N :s 0.0255 0.8725 0.0750 0.1549 0.0293 -0.0000 -0.6622 3 N :s 0.0062 -0.0398 -0.0029 -0.6762 0.8219 -0.0000 2.4435 4 N :s -0.0081 -0.2561 0.1545 0.2675 0.7736 0.0000 1.6551 5 N :s -0.0070 -0.2148 0.2501 2.9384 -1.1043 -0.0000 -2.2853 6 N :pz -0.0317 -0.6540 0.8734 -0.2430 -0.1636 0.0000 0.2789 7 N :pz 0.0089 0.0470 -0.0363 0.0780 0.1049 -0.0000 -0.4335 8 N :pz 0.0128 0.2845 -0.2258 -0.3132 0.2197 0.0000 3.3107 9 N :pz 0.0078 0.1511 -0.1141 0.4709 2.8337 0.0000 2.7687 10 N :dxx -0.0020 -0.0032 0.0053 -0.0305 0.0109 -0.0858 0.0474 11 N :dyy -0.0020 -0.0032 0.0053 -0.0305 0.0109 0.0858 0.0474 12 N :dzz 0.0046 0.0145 -0.0165 -0.0144 -0.0015 -0.0000 -0.0134 13 N :dxx 0.0013 -0.0030 0.0006 -0.0582 0.0321 0.3808 0.1106 14 N :dyy 0.0013 -0.0030 0.0006 -0.0582 0.0321 -0.3808 0.1106 15 N :dzz -0.0187 -0.0145 0.0294 -0.1492 0.0660 0.0000 0.0498 16 N :dxx -0.0004 -0.0009 -0.0075 -0.5165 0.4173 -0.3063 1.1335 17 N :dyy -0.0004 -0.0009 -0.0075 -0.5165 0.4173 0.3063 1.1335 18 N :dzz -0.0006 -0.0007 -0.0104 -0.7741 -0.3339 -0.0000 -1.3165 19 N :fxxz 0.0007 -0.0000 -0.0028 0.0100 0.0068 0.0025 -0.0010 20 N :fyyz 0.0007 -0.0000 -0.0028 0.0100 0.0068 -0.0025 -0.0010 21 N :fzzz 0.0001 -0.0022 0.0009 0.0135 0.0050 -0.0000 0.0106 22 N :fxxz 0.0004 -0.0078 0.0047 0.0632 0.0333 0.0017 -0.1950 23 N :fyyz 0.0004 -0.0078 0.0047 0.0632 0.0333 -0.0017 -0.1950 24 N :fzzz 0.0014 -0.0074 0.0043 0.0914 0.1262 -0.0000 0.0803 25 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 -0.0364 0.0204 26 N :g500 -0.0005 -0.0001 0.0006 -0.0181 0.0142 -0.0000 0.0409 27 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 -0.0411 0.0119 28 N :g500 -0.0003 -0.0001 0.0003 -0.0091 0.0071 0.0364 0.0204 29 N :g500 0.0013 0.0022 -0.0029 -0.0096 0.0015 0.0411 0.0119 30 N :g500 0.0016 0.0026 -0.0041 -0.0044 -0.0086 -0.0000 -0.0208 Orbital 8 9 10 11 12 13 1 N :s 0.1816 -0.1274 0.0000 0.0934 0.3453 -0.0000 2 N :s 1.0735 -0.4586 0.0000 -0.0377 0.8293 -0.0000 3 N :s -0.9432 2.7395 -0.0000 -4.6763 -2.6286 -0.0000 4 N :s 4.6946 10.2180 -0.0000 8.2753 6.3161 0.0000 5 N :s 2.6771 -0.7360 0.0000 2.1036 2.1265 0.0000 6 N :pz 0.5237 -0.2364 -0.0000 0.4023 -0.3596 -0.0000 7 N :pz -0.7459 -6.6087 0.0000 -3.7007 0.7831 -0.0000 8 N :pz 3.6984 29.6095 -0.0000 12.2178 -3.2448 0.0000 9 N :pz 0.9895 1.6660 -0.0000 -1.5371 0.6638 0.0000 10 N :dxx -0.0541 0.0222 0.1824 -0.0725 -0.1337 -0.0702 11 N :dyy -0.0541 0.0222 -0.1824 -0.0725 -0.1337 0.0702 12 N :dzz -0.0281 0.1788 0.0000 0.0723 -0.0962 -0.0000 13 N :dxx -0.1353 -0.0551 -1.2139 -0.3311 -0.2888 0.5857 14 N :dyy -0.1353 -0.0551 1.2139 -0.3311 -0.2888 -0.5857 15 N :dzz -0.5273 -1.6465 -0.0000 -1.3855 -0.6200 -0.0000 16 N :dxx -0.7273 0.8048 0.2608 -1.0640 -0.9214 -0.1039 17 N :dyy -0.7273 0.8048 -0.2608 -1.0640 -0.9214 0.1039 18 N :dzz -2.5828 -5.1021 0.0000 -1.2122 -1.5168 -0.0000 19 N :fxxz 0.0083 -0.0729 -0.0062 -0.0633 0.0597 -0.0420 20 N :fyyz 0.0083 -0.0729 0.0062 -0.0633 0.0597 0.0420 21 N :fzzz 0.0434 0.0759 0.0000 0.0244 0.0793 -0.0000 22 N :fxxz -0.1989 -2.4980 0.1112 -1.3321 0.5069 0.4067 23 N :fyyz -0.1989 -2.4980 -0.1112 -1.3321 0.5069 -0.4067 24 N :fzzz 0.0083 -1.8409 0.0000 -1.5673 0.8275 -0.0000 25 N :g500 -0.0178 0.0038 0.0932 -0.0473 -0.0391 -0.0269 26 N :g500 -0.0357 0.0076 0.0000 -0.0946 -0.0782 -0.0000 27 N :g500 -0.0125 0.1011 0.1052 0.0309 -0.0608 -0.0481 28 N :g500 -0.0178 0.0038 -0.0932 -0.0473 -0.0391 0.0269 29 N :g500 -0.0125 0.1011 -0.1052 0.0309 -0.0608 0.0481 30 N :g500 -0.0180 0.0193 0.0000 0.0510 -0.0455 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.7843 -0.2307 0.2909 0.6056 -0.0000 -0.0521 -0.5795 2 N :px -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440 3 N :px -0.1555 -2.6221 -4.5358 -6.5855 0.0000 3.2055 -7.9012 4 N :px -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724 5 N :dxz -0.0247 0.0031 -0.1429 0.0652 0.0000 0.2024 0.0446 6 N :dxz -0.0124 0.0304 0.6706 -0.5397 -0.0000 -1.9075 -0.2651 7 N :dxz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468 8 N :fxxx -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692 9 N :fxyy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692 10 N :fxzz 0.0058 0.0123 0.0254 0.0356 -0.0000 -0.0320 0.0630 11 N :fxxx 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396 12 N :fxyy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396 13 N :fxzz 0.0058 0.2888 0.6657 0.6085 -0.0000 -1.2150 0.7588 14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140 15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140 16 N :g500 -0.0035 0.0019 -0.0909 0.0766 0.0000 0.2456 0.0633 Orbital 8 9 10 11 1 N :px 0.2992 -1.4051 0.0000 2.2211 2 N :px 1.4434 1.0721 -0.0000 0.6062 3 N :px 0.1925 4.9081 0.0000 -3.2508 4 N :px -0.1441 0.0497 -0.0000 -0.4469 5 N :dxz 0.0917 1.0975 0.0000 -0.0842 6 N :dxz -0.0262 -5.4259 -0.0000 -1.0457 7 N :dxz 0.9907 0.9111 0.0000 0.5612 8 N :fxxx -0.0042 -0.0265 0.0393 -0.1563 9 N :fxyy -0.0042 -0.0265 -0.1179 -0.1563 10 N :fxzz -0.0026 -0.1316 0.0000 0.1877 11 N :fxxx 0.1841 -0.5290 -0.0371 0.4592 12 N :fxyy 0.1841 -0.5290 0.1113 0.4592 13 N :fxzz -1.2113 -1.1205 -0.0000 -0.2521 14 N :g500 0.0522 0.4306 -0.1133 0.0829 15 N :g500 0.0522 0.4306 0.3399 0.0829 16 N :g500 0.1628 0.9064 0.0000 0.3088 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.7843 -0.2307 0.2909 0.6056 0.0000 -0.0521 -0.5795 2 N :py -0.0240 0.6057 0.7356 1.8199 0.0000 0.1782 2.1440 3 N :py -0.1555 -2.6221 -4.5358 -6.5855 -0.0000 3.2055 -7.9012 4 N :py -0.1375 1.0101 0.5765 0.5214 0.0000 -0.3245 0.6724 5 N :dyz -0.0247 0.0031 -0.1429 0.0652 -0.0000 0.2024 0.0446 6 N :dyz -0.0124 0.0304 0.6706 -0.5397 0.0000 -1.9075 -0.2651 7 N :dyz -0.0208 -0.0069 -1.2785 0.8884 -0.0000 1.5066 0.5468 8 N :fxxy -0.0008 0.0178 0.0244 0.0401 -0.0415 -0.0248 0.0692 9 N :fyyy -0.0008 0.0178 0.0244 0.0401 0.0138 -0.0248 0.0692 10 N :fyzz 0.0058 0.0123 0.0254 0.0356 0.0000 -0.0320 0.0630 11 N :fxxy 0.0022 0.2877 0.4021 0.8029 0.3668 -0.2053 1.2396 12 N :fyyy 0.0022 0.2877 0.4021 0.8029 -0.1223 -0.2053 1.2396 13 N :fyzz 0.0058 0.2888 0.6657 0.6085 0.0000 -1.2150 0.7588 14 N :g500 -0.0020 -0.0017 -0.0564 0.0376 0.0072 0.1157 0.0140 15 N :g500 -0.0020 -0.0017 -0.0564 0.0376 -0.0024 0.1157 0.0140 16 N :g500 -0.0035 0.0019 -0.0909 0.0766 -0.0000 0.2456 0.0633 Orbital 8 9 10 11 1 N :py 0.2992 -1.4051 0.0000 2.2211 2 N :py 1.4434 1.0721 -0.0000 0.6062 3 N :py 0.1925 4.9081 -0.0000 -3.2508 4 N :py -0.1441 0.0497 -0.0000 -0.4469 5 N :dyz 0.0917 1.0975 0.0000 -0.0842 6 N :dyz -0.0262 -5.4259 -0.0000 -1.0457 7 N :dyz 0.9907 0.9111 0.0000 0.5612 8 N :fxxy -0.0042 -0.0265 -0.1179 -0.1563 9 N :fyyy -0.0042 -0.0265 0.0393 -0.1563 10 N :fyzz -0.0026 -0.1316 0.0000 0.1877 11 N :fxxy 0.1841 -0.5290 0.1113 0.4592 12 N :fyyy 0.1841 -0.5290 -0.0371 0.4592 13 N :fyzz -1.2113 -1.1205 0.0000 -0.2521 14 N :g500 0.0522 0.4306 0.3399 0.0829 15 N :g500 0.0522 0.4306 -0.1133 0.0829 16 N :g500 0.1628 0.9064 0.0000 0.3088 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.1717 -0.3649 -0.1403 -0.0000 1.8703 0.6587 -1.7453 2 N :dxy -0.7616 2.4278 1.1713 0.0000 -8.1500 -3.3031 11.5496 3 N :dxy 0.6126 -0.5216 -0.2078 -0.0000 0.6219 0.2307 -0.5701 4 N :fxyz -0.0050 0.0124 -0.0841 0.0000 -0.2292 0.7348 -0.0011 5 N :fxyz -0.0034 -0.2224 0.8134 -0.0000 -0.0108 -0.5970 -0.0299 6 N :g500 0.0727 -0.1865 -0.0537 0.1791 0.7949 0.2643 -1.3159 7 N :g500 0.0727 -0.1865 -0.0537 -0.1791 0.7949 0.2643 -1.3159 8 N :g500 0.0822 -0.2103 -0.0963 -0.0000 1.0715 0.6946 -1.2314 Orbital 8 1 N :dxy -1.7342 2 N :dxy 5.4743 3 N :dxy -0.3476 4 N :fxyz -0.0564 5 N :fxyz -0.1704 6 N :g500 -0.6654 7 N :g500 -0.6654 8 N :g500 -0.0641 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7117 -0.0036 0.0460 -0.0446 -0.0791 -0.0000 0.0894 2 N :s 0.0133 0.5477 0.3812 -0.0462 0.0001 -0.0000 0.5271 3 N :s 0.0015 0.0045 1.2244 3.8254 -4.7326 -0.0000 -5.7984 4 N :s 0.0058 -0.0652 16.7714 37.1374 -58.3493 -0.0000 -40.2023 5 N :s -0.0091 -0.1710 27.7404 -82.7735 -10.4531 0.0000 77.2034 6 N :pz -0.0166 0.3970 0.1665 0.1255 0.1196 0.0000 0.2996 7 N :pz 0.0143 -0.0126 -0.2367 4.4895 -1.1808 -0.0000 -8.4102 8 N :pz -0.0131 0.0254 -11.1335 -30.5207 40.8873 0.0000 45.7018 9 N :pz 0.0046 0.0528 -7.4294 15.1155 4.1439 -0.0000 -13.0670 10 N :dxx -0.0015 0.0017 -0.0138 -0.0081 0.0407 0.0483 0.0088 11 N :dyy -0.0015 0.0017 -0.0138 -0.0081 0.0407 -0.0483 0.0088 12 N :dzz 0.0008 0.0012 -0.0289 0.0915 0.0283 -0.0000 -0.1595 13 N :dxx -0.0000 0.0022 -0.0736 0.5718 -0.0380 -0.0762 -1.0799 14 N :dyy -0.0000 0.0022 -0.0736 0.5718 -0.0380 0.0762 -1.0799 15 N :dzz -0.0084 0.0083 0.7750 -0.1681 -1.9057 -0.0000 0.8637 16 N :dxx 0.0013 0.0144 -0.0481 4.9163 -1.8630 1.0192 -7.4163 17 N :dyy 0.0013 0.0144 -0.0481 4.9163 -1.8630 -1.0192 -7.4163 18 N :dzz 0.0022 0.0015 1.3682 6.6150 -6.2929 -0.0000 -8.5037 19 N :fxxz -0.0001 0.0009 0.0217 -0.0290 -0.0406 -0.0113 0.0642 20 N :fyyz -0.0001 0.0009 0.0217 -0.0290 -0.0406 0.0113 0.0642 21 N :fzzz -0.0002 -0.0001 -0.0102 0.0707 -0.0024 -0.0000 -0.1375 22 N :fxxz 0.0025 0.0006 0.4149 2.2217 -1.9433 -0.2652 -3.7706 23 N :fyyz 0.0025 0.0006 0.4149 2.2217 -1.9433 0.2652 -3.7706 24 N :fzzz 0.0025 -0.0000 0.3062 2.1290 -1.6270 -0.0000 -3.7023 25 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 0.0181 0.0463 26 N :g500 -0.0005 0.0007 -0.0053 -0.0519 0.0350 0.0000 0.0927 27 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 0.0504 -0.2722 28 N :g500 -0.0002 0.0004 -0.0027 -0.0260 0.0175 -0.0181 0.0463 29 N :g500 0.0004 -0.0001 -0.0309 0.1423 0.0174 -0.0504 -0.2722 30 N :g500 0.0006 -0.0004 -0.0259 0.1223 0.0134 -0.0000 -0.2316 Orbital 8 9 10 11 12 1 N :s 0.1989 -0.0759 -0.0000 -0.1005 0.2789 2 N :s 1.2653 -0.1531 -0.0000 -0.4228 0.4683 3 N :s 5.6334 10.4431 -0.0000 9.7107 2.6201 4 N :s 84.6921 54.6989 -0.0000 -36.5503 67.8864 5 N :s 22.8068 -59.8713 0.0000 4.0446 41.6596 6 N :pz 0.1478 0.7188 0.0000 0.1480 0.6940 7 N :pz -0.2393 15.2540 -0.0000 -2.8508 -11.1561 8 N :pz -55.9071 -81.7452 0.0000 12.8665 -17.6674 9 N :pz -5.8286 8.7620 -0.0000 -0.7399 -7.9411 10 N :dxx -0.0559 -0.0544 0.0533 0.0469 -0.1051 11 N :dyy -0.0559 -0.0544 -0.0533 0.0469 -0.1051 12 N :dzz -0.1287 0.2875 0.0000 0.0566 -0.3165 13 N :dxx -0.2400 1.7991 0.0356 -0.1045 -1.7845 14 N :dyy -0.2400 1.7991 -0.0356 -0.1045 -1.7845 15 N :dzz 3.3970 -1.1362 -0.0000 1.8387 6.6380 16 N :dxx 0.7206 9.3047 1.0241 -0.2059 -3.8342 17 N :dyy 0.7206 9.3047 -1.0241 -0.2059 -3.8342 18 N :dzz 6.4243 12.2309 -0.0000 -0.6316 0.0474 19 N :fxxz 0.0846 -0.1020 -0.0499 0.0904 0.2126 20 N :fyyz 0.0846 -0.1020 0.0499 0.0904 0.2126 21 N :fzzz -0.0380 0.2451 -0.0000 -0.0243 -0.2465 22 N :fxxz 2.2195 7.1231 -0.9324 1.2293 -1.3560 23 N :fyyz 2.2195 7.1231 0.9324 1.2293 -1.3560 24 N :fzzz 1.7593 6.9167 -0.0000 -0.5840 -1.9479 25 N :g500 -0.0182 -0.0904 0.0261 0.0400 0.0257 26 N :g500 -0.0363 -0.1808 0.0000 0.0800 0.0514 27 N :g500 -0.1127 0.4575 0.1264 -0.1135 -0.4990 28 N :g500 -0.0182 -0.0904 -0.0261 0.0400 0.0257 29 N :g500 -0.1127 0.4575 -0.1264 -0.1135 -0.4990 30 N :g500 -0.0981 0.3968 0.0000 0.0046 -0.4301 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :px 0.2715 -0.5854 0.6210 -0.7094 -0.0000 0.5328 -0.5861 2 N :px 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523 3 N :px 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042 4 N :px 2.6486 3.2285 3.1700 0.7835 0.0000 -2.2029 0.0119 5 N :dxz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276 6 N :dxz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157 7 N :dxz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980 8 N :fxxx 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439 9 N :fxyy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439 10 N :fxzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112 11 N :fxxx 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764 12 N :fxyy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764 13 N :fxzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497 14 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335 15 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335 16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254 Orbital 8 9 10 1 N :px -1.3778 -0.0000 0.4369 2 N :px -5.6614 -0.0000 5.6659 3 N :px 6.6522 0.0000 4.1567 4 N :px -1.1509 0.0000 0.5903 5 N :dxz 0.1730 -0.0000 0.8146 6 N :dxz 4.1744 0.0000 -11.9176 7 N :dxz 1.5663 -0.0000 -1.9059 8 N :fxxx -0.0795 0.0682 -0.0799 9 N :fxyy -0.0795 -0.2047 -0.0799 10 N :fxzz -0.3223 -0.0000 0.8746 11 N :fxxx -1.3788 -0.1783 0.1562 12 N :fxyy -1.3788 0.5349 0.1562 13 N :fxzz -2.5635 -0.0000 1.5548 14 N :g500 -0.0062 0.2036 1.0815 15 N :g500 -0.0062 -0.6107 1.0815 16 N :g500 0.1354 -0.0000 0.2655 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :py 0.2715 -0.5854 0.6210 -0.7094 0.0000 0.5328 -0.5861 2 N :py 0.2817 0.5277 -0.3418 -4.2524 -0.0000 -2.6528 4.9523 3 N :py 0.3248 1.0219 17.1848 39.3248 0.0000 -0.3112 -38.2042 4 N :py 2.6486 3.2285 3.1700 0.7835 -0.0000 -2.2029 0.0119 5 N :dyz -0.0000 -0.0311 0.0412 0.1626 -0.0000 0.1037 -0.0276 6 N :dyz -0.1162 -0.2884 -2.0958 -4.2124 0.0000 0.7288 2.4157 7 N :dyz -0.6711 -1.6998 -6.1556 -7.2289 -0.0000 2.7436 5.7980 8 N :fxxy 0.0061 0.0098 -0.0269 -0.1322 -0.0446 -0.0560 0.1439 9 N :fyyy 0.0061 0.0098 -0.0269 -0.1322 0.0149 -0.0560 0.1439 10 N :fyzz 0.0151 0.0324 0.1157 0.1584 -0.0000 -0.1154 0.0112 11 N :fxxy 0.0791 0.1256 -0.6946 -2.7326 0.7266 -0.6488 3.3764 12 N :fyyy 0.0791 0.1256 -0.6946 -2.7326 -0.2422 -0.6488 3.3764 13 N :fyzz 0.1590 0.3174 0.0874 -1.6249 -0.0000 -1.7116 2.0497 14 N :g500 0.0012 -0.0026 0.0563 0.1500 -0.0616 0.0341 -0.0335 15 N :g500 0.0012 -0.0026 0.0563 0.1500 0.0205 0.0341 -0.0335 16 N :g500 -0.0059 -0.0175 -0.0097 0.0514 -0.0000 0.0952 0.0254 Orbital 8 9 10 1 N :py -1.3778 0.0000 0.4369 2 N :py -5.6614 -0.0000 5.6659 3 N :py 6.6522 0.0000 4.1567 4 N :py -1.1509 0.0000 0.5903 5 N :dyz 0.1730 -0.0000 0.8146 6 N :dyz 4.1744 0.0000 -11.9176 7 N :dyz 1.5663 -0.0000 -1.9059 8 N :fxxy -0.0795 -0.2047 -0.0799 9 N :fyyy -0.0795 0.0682 -0.0799 10 N :fyzz -0.3223 -0.0000 0.8746 11 N :fxxy -1.3788 0.5349 0.1562 12 N :fyyy -1.3788 -0.1783 0.1562 13 N :fyzz -2.5635 -0.0000 1.5548 14 N :g500 -0.0062 -0.6107 1.0815 15 N :g500 -0.0062 0.2036 1.0815 16 N :g500 0.1354 -0.0000 0.2655 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :dxy 0.0966 -0.1066 0.0961 0.2911 0.0000 0.1377 0.7841 2 N :dxy -0.1524 -0.0712 1.7657 1.4998 -0.0000 2.2219 -8.7824 3 N :dxy 2.0385 -2.0483 1.1135 1.1669 -0.0000 -0.4607 -0.4533 4 N :fxyz -0.0227 0.0998 -0.1262 -0.2859 0.0000 0.2980 2.1048 5 N :fxyz -0.5305 1.8649 -2.0528 -1.8330 0.0000 0.8334 1.9288 6 N :g500 0.0361 -0.0521 0.0632 -0.0290 0.2439 -0.4112 0.6937 7 N :g500 0.0361 -0.0521 0.0632 -0.0290 -0.2439 -0.4112 0.6937 8 N :g500 0.1007 -0.2527 0.2463 0.8997 0.0000 -0.6275 -0.4166 Orbital 8 1 N :dxy -4.6434 2 N :dxy 23.2405 3 N :dxy -0.6931 4 N :fxyz 0.1352 5 N :fxyz -1.6385 6 N :g500 -2.2960 7 N :g500 -2.2960 8 N :g500 -2.0746 Total CPU time used in SIRIUS : 0.62 seconds Total wall time used in SIRIUS : 0.35 seconds Date and time (Linux) : Thu Jan 23 20:25:07 2020 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster MP2 energy : -108.0834901693061170 Iter. 1: Coupled cluster CC2 energy : -108.0834595817027122 Iter. 2: Coupled cluster CC2 energy : -108.0848172785094334 Iter. 3: Coupled cluster CC2 energy : -108.0849203814217816 Iter. 4: Coupled cluster CC2 energy : -108.0848945395231340 Iter. 5: Coupled cluster CC2 energy : -108.0848937399106404 Iter. 6: Coupled cluster CC2 energy : -108.0848947450472934 Iter. 7: Coupled cluster CC2 energy : -108.0848947178382105 Iter. 8: Coupled cluster CC2 energy : -108.0848946918832496 Iter. 9: Coupled cluster CC2 energy : -108.0848946933788568 CC2 energy converged to within 0.10D-07 is -108.084894693379 Final 2-norm of the CC vector function: 1.70692369D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6623185511 Total MP2 energy: -108.0834901693 Total CC2 energy: -108.0848946934 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6260386682 17.0353787304 2 0.6437383172 17.5170106789 3 0.7303506460 19.8738520370 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.458856025190869 @@ 1 2 -107.441156376220775 @@ 1 3 -107.354544047352974 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4473 % Double Excitation Contribution : 3.5527 % ||T1||/||T2|| : 5.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.205978 | | 5 5 | 1 2 | 140 | | 0.933157 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.053768 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.053900 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 32796 | 0.039373 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.050647 | | 7 5 3 1 | 1 1 1 3 | 101 57 | 34276 | 0.039373 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.050647 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.041491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.196415 Printed all double excitations greater than 0.037697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2231 % Double Excitation Contribution : 3.7769 % ||T1||/||T2|| : 5.0474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.946970 | | 5 5 | 1 2 | 140 | | -0.198375 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.061164 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.058341 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.048756 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.048756 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.044506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6816 % Double Excitation Contribution : 4.3184 % ||T1||/||T2|| : 4.7071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.939006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.075807 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.050386 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.051761 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.051761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041562 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.140 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5622411119 15.2993589135 2 0.6265906204 17.0503981147 3 0.7180654131 19.5395538427 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.522653581516423 @@ 1 2 -107.458304072953780 @@ 1 3 -107.366829280317020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3384 % Double Excitation Contribution (+/-): 0.2126 % / 0.4490 % ||T1||/||T2|| : 12.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.684597 | | 5 5 | 1 2 | 140 | | 0.693666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 31 28 | (-) 493 | -0.003689 | | 1 1 1 1 | 1 1 3 2 | 55 28 | (-) 1513 | -0.003764 | | 1 1 1 1 | 4 1 3 2 | 58 28 | (-) 1681 | 0.003364 | | 1 1 1 1 | 5 1 3 2 | 59 28 | (+) 1739 | 0.003601 | | 1 1 1 1 | 1 2 3 2 | 55 29 | (-) 1514 | 0.003466 | | 1 1 1 1 | 1 4 3 2 | 55 31 | (-) 1516 | -0.005267 | | 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.011893 | | 1 1 1 1 | 6 1 3 3 | 60 55 | (-) 1825 | 0.004456 | | 1 1 1 1 | 9 1 3 3 | 63 55 | (-) 2008 | 0.003649 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.003398 | | 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.003827 | | 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | 0.003327 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.011903 | | 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.010501 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (+) 3458 | -0.005665 | | 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.003909 | | 2 1 2 1 | 3 1 1 3 | 84 55 | (+) 3541 | -0.007542 | | 2 1 2 1 | 3 1 1 3 | 84 55 | (-) 3541 | -0.007832 | | 2 1 2 1 | 6 1 1 3 | 87 55 | (+) 3796 | 0.003565 | | 2 1 2 1 | 6 1 1 3 | 87 55 | (-) 3796 | 0.003783 | | 2 1 2 1 | 1 2 1 3 | 82 56 | (+) 3377 | 0.003454 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.003398 | | 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.003827 | | 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | 0.003327 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.011903 | | 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.010501 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (+) 4808 | -0.005665 | | 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.003909 | | 3 1 3 1 | 3 1 1 3 | 99 55 | (+) 4906 | -0.007542 | | 3 1 3 1 | 3 1 1 3 | 99 55 | (-) 4906 | -0.007832 | | 3 1 3 1 | 6 1 1 3 | 102 55 | (+) 5206 | 0.003565 | | 3 1 3 1 | 6 1 1 3 | 102 55 | (-) 5206 | 0.003783 | | 3 1 3 1 | 1 2 1 3 | 97 56 | (+) 4712 | 0.003454 | | 5 1 5 1 | 1 1 2 2 | 140 28 | (+) 9758 | 0.003492 | | 5 1 5 1 | 1 1 2 2 | 140 28 | (-) 9758 | 0.003425 | | 5 1 5 1 | 3 1 2 2 | 142 28 | (+) 10039 | 0.003767 | | 5 1 5 1 | 6 1 2 2 | 145 28 | (+) 10468 | 0.003478 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.013611 | | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.006150 | | 5 1 5 1 | 2 1 2 3 | 141 55 | (+) 9925 | -0.003419 | | 5 1 5 1 | 2 1 2 3 | 141 55 | (-) 9925 | -0.007121 | | 5 1 5 1 | 3 1 2 3 | 142 55 | (+) 10066 | -0.004480 | | 5 1 5 1 | 3 1 2 3 | 142 55 | (-) 10066 | -0.008869 | | 5 1 5 1 | 5 1 2 3 | 144 55 | (-) 10351 | -0.007450 | | 5 1 5 1 | 7 1 2 3 | 146 55 | (-) 10640 | -0.005159 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (+) 9786 | -0.006590 | | 5 1 5 1 | 1 4 2 3 | 140 58 | (+) 9788 | 0.005640 | | 5 1 5 1 | 1 5 2 3 | 140 59 | (-) 9789 | -0.011542 | | 5 2 5 2 | 1 1 2 1 | 140 82 | (+) 9812 | -0.010537 | | 5 2 5 2 | 1 1 2 1 | 140 82 | (-) 9812 | 0.009081 | | 5 2 5 2 | 1 2 2 1 | 140 83 | (+) 9813 | 0.004786 | | 5 2 5 2 | 1 3 2 1 | 140 84 | (+) 9814 | 0.004907 | | 5 2 5 2 | 1 3 2 1 | 140 84 | (-) 9814 | -0.005866 | | 5 3 5 3 | 1 1 2 1 | 140 97 | (+) 9827 | -0.010537 | | 5 3 5 3 | 1 1 2 1 | 140 97 | (-) 9827 | 0.009081 | | 5 3 5 3 | 1 2 2 1 | 140 98 | (+) 9828 | 0.004786 | | 5 3 5 3 | 1 3 2 1 | 140 99 | (+) 9829 | 0.004907 | | 5 3 5 3 | 1 3 2 1 | 140 99 | (-) 9829 | -0.005866 | | 5 5 5 5 | 2 1 2 2 | 141 140 | (-) 10010 | 0.007902 | | 5 5 5 5 | 3 1 2 2 | 142 140 | (-) 10151 | 0.009910 | | 5 5 5 5 | 5 1 2 2 | 144 140 | (-) 10436 | 0.006874 | | 5 5 5 5 | 7 1 2 2 | 146 140 | (-) 10725 | 0.004754 | | 1 2 2 1 | 3 1 1 3 | 48 31 | (-) 15187 | -0.003367 | | 4 2 3 1 | 1 1 1 3 | 73 31 | (-) 16687 | 0.003367 | | 6 2 5 1 | 1 1 2 3 | 97 31 | (+) 18715 | 0.004848 | | 6 2 5 1 | 1 1 2 3 | 97 31 | (-) 18715 | 0.003732 | | 6 2 5 1 | 2 1 2 3 | 98 31 | (-) 18812 | -0.004679 | | 6 1 5 2 | 1 1 2 1 | 97 46 | (+) 18730 | 0.004833 | | 6 1 5 2 | 1 1 2 1 | 97 46 | (-) 18730 | -0.005808 | | 6 1 5 2 | 2 1 2 1 | 98 46 | (+) 18827 | -0.007278 | | 6 1 5 2 | 2 1 2 1 | 98 46 | (-) 18827 | 0.005560 | | 6 1 5 2 | 3 1 2 1 | 99 46 | (+) 18925 | 0.004348 | | 6 6 5 5 | 2 1 2 2 | 98 97 | (-) 18878 | -0.003880 | | 4 3 2 1 | 1 1 1 3 | 46 31 | (-) 21422 | 0.003367 | | 1 3 3 1 | 3 1 1 3 | 56 31 | (-) 21927 | 0.003367 | | 7 3 5 1 | 1 1 2 3 | 97 31 | (+) 25043 | 0.004848 | | 7 3 5 1 | 1 1 2 3 | 97 31 | (-) 25043 | 0.003732 | | 7 3 5 1 | 2 1 2 3 | 98 31 | (-) 25140 | -0.004679 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (+) 25066 | 0.004833 | | 7 1 5 3 | 1 1 2 1 | 97 54 | (-) 25066 | -0.005808 | | 7 1 5 3 | 2 1 2 1 | 98 54 | (+) 25163 | -0.007278 | | 7 1 5 3 | 2 1 2 1 | 98 54 | (-) 25163 | 0.005560 | | 7 1 5 3 | 3 1 2 1 | 99 54 | (+) 25261 | 0.004348 | | 7 7 5 5 | 2 1 2 2 | 98 97 | (-) 25206 | -0.003880 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 30879 | 0.004939 | | 5 5 1 1 | 3 1 3 3 | 59 57 | (-) 30937 | 0.003463 | | 5 5 1 1 | 5 1 3 3 | 61 57 | (-) 31056 | 0.006465 | | 5 5 1 1 | 7 1 3 3 | 63 57 | (-) 31179 | 0.005588 | | 6 5 2 1 | 1 1 1 2 | 85 29 | (-) 32768 | 0.003290 | | 6 5 2 1 | 2 1 1 2 | 86 29 | (-) 32853 | -0.004831 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 32796 | 0.005001 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 32796 | 0.008945 | | 6 5 2 1 | 2 1 1 3 | 86 57 | (+) 32881 | -0.008274 | | 6 5 2 1 | 2 1 1 3 | 86 57 | (-) 32881 | -0.012801 | | 6 5 2 1 | 3 1 1 3 | 87 57 | (+) 32967 | 0.004715 | | 6 5 2 1 | 3 1 1 3 | 87 57 | (-) 32967 | 0.005616 | | 6 5 2 1 | 4 1 1 3 | 88 57 | (-) 33054 | -0.003453 | | 7 5 3 1 | 1 1 1 2 | 101 29 | (-) 34248 | 0.003290 | | 7 5 3 1 | 2 1 1 2 | 102 29 | (-) 34349 | -0.004831 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (+) 34276 | 0.005001 | | 7 5 3 1 | 1 1 1 3 | 101 57 | (-) 34276 | 0.008945 | | 7 5 3 1 | 2 1 1 3 | 102 57 | (+) 34377 | -0.008274 | | 7 5 3 1 | 2 1 1 3 | 102 57 | (-) 34377 | -0.012801 | | 7 5 3 1 | 3 1 1 3 | 103 57 | (+) 34479 | 0.004715 | | 7 5 3 1 | 3 1 1 3 | 103 57 | (-) 34479 | 0.005616 | | 7 5 3 1 | 4 1 1 3 | 104 57 | (-) 34582 | -0.003453 | | 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.005137 | | 1 5 5 1 | 2 1 2 3 | 145 57 | (-) 39666 | 0.004012 | | 1 5 5 1 | 4 1 2 3 | 147 57 | (-) 39957 | -0.005164 | | 1 5 5 1 | 5 1 2 3 | 148 57 | (-) 40104 | 0.006871 | | 1 5 5 1 | 8 1 2 3 | 151 57 | (-) 40551 | -0.003960 | | 1 5 5 1 | 1 2 2 3 | 144 58 | (-) 39523 | 0.004600 | | 1 5 5 1 | 1 3 2 3 | 144 59 | (-) 39524 | 0.003642 | | 1 5 5 1 | 1 5 2 3 | 144 61 | (-) 39526 | 0.006830 | | 1 5 5 1 | 1 7 2 3 | 144 63 | (-) 39528 | 0.005899 | | 1 6 5 2 | 1 1 2 1 | 144 85 | (-) 39550 | 0.008565 | | 1 6 5 2 | 1 2 2 1 | 144 86 | (-) 39551 | -0.012368 | | 1 6 5 2 | 1 3 2 1 | 144 87 | (-) 39552 | 0.005420 | | 1 6 5 2 | 1 4 2 1 | 144 88 | (-) 39553 | -0.003370 | | 1 7 5 3 | 1 1 2 1 | 144 101 | (-) 39566 | 0.008565 | | 1 7 5 3 | 1 2 2 1 | 144 102 | (-) 39567 | -0.012368 | | 1 7 5 3 | 1 3 2 1 | 144 103 | (-) 39568 | 0.005420 | | 1 7 5 3 | 1 4 2 1 | 144 104 | (-) 39569 | -0.003370 | | 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | -0.003316 | | 1 1 5 5 | 4 1 2 2 | 147 144 | (-) 40044 | 0.005158 | | 1 1 5 5 | 5 1 2 2 | 148 144 | (-) 40191 | -0.007081 | | 1 1 5 5 | 8 1 2 2 | 151 144 | (-) 40638 | 0.004112 | | 5 6 2 1 | 1 1 1 3 | 49 33 | (-) 44913 | -0.004695 | | 5 6 2 1 | 1 2 1 3 | 49 34 | (-) 44914 | 0.005458 | | 5 7 3 1 | 1 1 1 3 | 57 33 | (-) 51888 | -0.004695 | | 5 7 3 1 | 1 2 1 3 | 57 34 | (-) 51889 | 0.005458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5467 % Double Excitation Contribution (+/-): 0.4232 % / 1.0301 % ||T1||/||T2|| : 8.2346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.686578 | | 1 1 | 2 3 | 56 | | -0.291930 | | 5 5 | 1 2 | 140 | | 0.645086 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.036410 | | 1 5 5 1 | 1 1 2 3 | 144 57 | (-) 39522 | -0.024673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198541 Printed all double excitations greater than 0.024110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5837 % Double Excitation Contribution (+/-): 0.4019 % / 1.0144 % ||T1||/||T2|| : 8.3430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.933614 | | 5 5 | 1 2 | 140 | | 0.256083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027931 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.028069 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.025714 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.025714 | | 1 1 5 5 | 2 1 2 2 | 145 144 | (-) 39753 | 0.024458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.198579 Printed all double excitations greater than 0.023802 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6140931294 16.7103240853 2 0.6314381541 17.1823062150 3 0.8601691305 23.4063926949 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.470801563959412 @@ 2 2 -107.453456539318850 @@ 2 3 -107.224725562903600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5432 % Double Excitation Contribution : 3.4568 % ||T1||/||T2|| : 5.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.210891 | | 6 5 | 1 2 | 97 | | 0.939603 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.040442 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.050744 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.047333 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.049473 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.047611 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1015 % Double Excitation Contribution : 3.8985 % ||T1||/||T2|| : 4.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.945312 | | 6 5 | 1 2 | 97 | | -0.212930 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.077050 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.044419 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.039960 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.050100 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.039738 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.050219 | | 2 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.041804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6426 % Double Excitation Contribution : 3.3574 % ||T1||/||T2|| : 5.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.964011 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.045888 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.057088 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.058420 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.047398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036646 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5372308313 14.6187945598 2 0.6222267523 16.9316512236 3 0.8486549994 23.0930772501 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.547663862083098 @@ 2 2 -107.462667941041602 @@ 2 3 -107.236239693989177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2466 % Double Excitation Contribution (+/-): 0.1869 % / 0.5665 % ||T1||/||T2|| : 11.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.914360 | | 6 5 | 2 2 | 98 | | -0.350915 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.017827 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.020051 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.021856 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.017795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7729 % Double Excitation Contribution (+/-): 0.3380 % / 0.8891 % ||T1||/||T2|| : 8.9718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.970545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026407 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.023024 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025159 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.025329 | | 2 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | 0.022188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8572 % Double Excitation Contribution (+/-): 0.3573 % / 0.7855 % ||T1||/||T2|| : 9.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.924296 | | 6 5 | 2 2 | 98 | | 0.271666 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.021642 | | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.023759 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.024074 | | 6 1 5 1 | 12 14 2 3 | 108 68 | (-) 7612 | 0.022467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021381 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6140931294 16.7103240853 2 0.6314381541 17.1823062150 3 0.8601691305 23.4063926949 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.470801563959370 @@ 3 2 -107.453456539318566 @@ 3 3 -107.224725562903558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5432 % Double Excitation Contribution : 3.4568 % ||T1||/||T2|| : 5.2848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.210891 | | 7 5 | 1 2 | 97 | | 0.939603 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.040442 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.050744 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.047611 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.047333 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.049473 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.196513 Printed all double excitations greater than 0.037185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1015 % Double Excitation Contribution : 3.8985 % ||T1||/||T2|| : 4.9650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.945312 | | 7 5 | 1 2 | 97 | | -0.212930 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.077050 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.044419 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.039738 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.050219 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.039960 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.050100 | | 3 1 5 5 | 3 6 2 2 | 102 149 | 43518 | -0.041804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.196063 Printed all double excitations greater than 0.039489 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6426 % Double Excitation Contribution : 3.3574 % ||T1||/||T2|| : 5.3652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.964011 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.045888 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.057088 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.047398 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.058420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196614 Printed all double excitations greater than 0.036646 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 97 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5372308313 14.6187945598 2 0.6222267523 16.9316512236 3 0.8486549994 23.0930772501 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.547663862083070 @@ 3 2 -107.462667941041332 @@ 3 3 -107.236239693989134 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.6188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2466 % Double Excitation Contribution (+/-): 0.1869 % / 0.5665 % ||T1||/||T2|| : 11.4777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.914360 | | 7 5 | 2 2 | 98 | | -0.350915 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.017827 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021856 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.020051 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.017795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017359 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7729 % Double Excitation Contribution (+/-): 0.3380 % / 0.8891 % ||T1||/||T2|| : 8.9718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.970545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.026407 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.023024 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.025329 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.025159 | | 3 1 5 5 | 3 6 2 2 | 102 149 | (-) 43518 | 0.022188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.198769 Printed all double excitations greater than 0.022155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8572 % Double Excitation Contribution (+/-): 0.3573 % / 0.7855 % ||T1||/||T2|| : 9.3007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.924296 | | 7 5 | 2 2 | 98 | | 0.271666 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.021642 | | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.023759 | | 7 1 5 1 | 5 26 1 3 | 85 80 | (-) 8933 | 0.022467 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.024074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.198854 Printed all double excitations greater than 0.021381 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8700371256 23.6749145011 2 0.8745373699 23.7973723771 3 1.0125805228 27.5537176487 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.214857567798660 @@ 4 2 -107.210357323523112 @@ 4 3 -107.072314170605907 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7213 % Double Excitation Contribution : 3.2787 % ||T1||/||T2|| : 5.4314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.690824 | | 3 2 | 1 1 | 25 | | 0.690824 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.042303 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.042046 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.039112 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | -0.039112 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | -0.042046 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.042303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196694 Printed all double excitations greater than 0.036214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7736 % Double Excitation Contribution : 3.2264 % ||T1||/||T2|| : 5.4767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.691885 | | 3 2 | 1 1 | 25 | | 0.691885 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.042374 | | 3 1 2 1 | 6 5 1 3 | 30 59 | 16634 | -0.037063 | | 2 1 3 1 | 6 5 1 3 | 45 59 | 16649 | -0.037063 | | 4 2 1 2 | 7 14 2 1 | 15 95 | 19139 | 0.037063 | | 3 2 2 2 | 6 14 1 1 | 30 95 | 19154 | 0.037063 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.042374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.196747 Printed all double excitations greater than 0.035924 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4351 % Double Excitation Contribution : 3.5649 % ||T1||/||T2|| : 5.2011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.977454 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.053502 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.047979 | | 8 1 1 5 | 8 11 1 2 | 8 154 | 48254 | -0.041888 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.047979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037762 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 40 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8617149831 23.4484574849 2 0.8755882592 23.8259685306 3 0.9975765436 27.1454386055 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.223179710267502 @@ 4 2 -107.209306434186232 @@ 4 3 -107.087318149823801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9407 % Double Excitation Contribution (+/-): 0.3198 % / 0.7395 % ||T1||/||T2|| : 9.6645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.695266 | | 3 2 | 1 1 | 25 | | 0.695266 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.020914 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.020914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8551 % Double Excitation Contribution (+/-): 0.3350 % / 0.8100 % ||T1||/||T2|| : 9.2920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.699367 | | 3 2 | 1 1 | 25 | | 0.699367 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021439 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.021439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9704 % Double Excitation Contribution (+/-): 0.2586 % / 0.7710 % ||T1||/||T2|| : 9.8042 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.984654 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.021673 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.023802 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.020644 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.023802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020294 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6012802700 16.3616684437 2 0.6341923480 17.2572516455 3 0.7115689257 19.3627754290 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.483614423420732 @@ 5 2 -107.450702345339010 @@ 5 3 -107.373325767682033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4657 % Double Excitation Contribution : 3.5343 % ||T1||/||T2|| : 5.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.884027 | | 5 1 | 1 3 | 57 | | -0.391100 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.049257 | | 1 2 5 2 | 24 3 1 1 | 140 84 | 14250 | -0.041002 | | 6 3 2 3 | 8 4 1 1 | 92 100 | 16922 | -0.041002 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.053356 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.088026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196434 Printed all double excitations greater than 0.037599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6046 % Double Excitation Contribution : 4.3954 % ||T1||/||T2|| : 4.6638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.372197 | | 1 5 | 2 2 | 145 | | -0.328589 | | 5 1 | 1 3 | 57 | | 0.836794 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.051947 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.073759 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.047820 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.047820 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.042005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195555 Printed all double excitations greater than 0.041930 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0599 % Double Excitation Contribution : 3.9401 % ||T1||/||T2|| : 4.9376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.919035 | | 5 1 | 1 3 | 57 | | 0.285118 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 144 83 | 14084 | 0.040728 | | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.050349 | | 6 3 2 3 | 12 3 1 1 | 96 99 | 16756 | 0.040728 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.050349 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.069276 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.049070 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.053872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196020 Printed all double excitations greater than 0.039699 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.144 Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.145 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5579613405 15.1829004104 2 0.6297662017 17.1368100762 3 0.7033405901 19.1388710267 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.526933352886772 @@ 5 2 -107.455128491705381 @@ 5 3 -107.381554103315239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3419 % Double Excitation Contribution (+/-): 0.1798 % / 0.4783 % ||T1||/||T2|| : 12.2864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.844127 | | 5 1 | 1 3 | 57 | | -0.495057 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.017296 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.017296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199341 Printed all double excitations greater than 0.016224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6135 % Double Excitation Contribution (+/-): 0.3827 % / 1.0039 % ||T1||/||T2|| : 8.4335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.481246 | | 1 5 | 2 2 | 145 | | -0.398781 | | 5 1 | 1 3 | 57 | | 0.763380 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.032323 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.029247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198609 Printed all double excitations greater than 0.023550 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6904 % Double Excitation Contribution (+/-): 0.3584 % / 0.9512 % ||T1||/||T2|| : 8.6809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.901470 | | 5 1 | 1 3 | 57 | | 0.359690 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.024753 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.024753 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.032079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.198686 Printed all double excitations greater than 0.022888 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5923489037 16.1186336060 2 0.6217743873 16.9193417448 3 0.8893831185 24.2013457462 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.492545789640459 @@ 6 2 -107.463120306078110 @@ 6 3 -107.195511574922932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3303 % Double Excitation Contribution : 3.6697 % ||T1||/||T2|| : 5.1235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.672860 | | 6 1 | 1 3 | 33 | | 0.690562 | +-----------------------------------------------------------------------------+ | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.041455 | | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.047329 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.039607 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.044555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5845 % Double Excitation Contribution : 3.4155 % ||T1||/||T2|| : 5.3178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.709836 | | 6 1 | 1 3 | 33 | | -0.638068 | | 6 1 | 2 3 | 34 | | 0.214855 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.037871 | | 5 1 1 2 | 19 23 1 1 | 19 68 | 11409 | 0.037150 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.039775 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.041323 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.038342 | | 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.038574 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.041093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1765 % Double Excitation Contribution : 3.8235 % ||T1||/||T2|| : 5.0154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.968236 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058501 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.051242 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.067946 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.043890 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.062763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039108 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5575321112 15.1712204886 2 0.6088840378 16.5685774918 3 0.8793762789 23.9290457897 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.527362582131047 @@ 6 2 -107.476010655582058 @@ 6 3 -107.205518414498982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1267 % Double Excitation Contribution (+/-): 0.2321 % / 0.6413 % ||T1||/||T2|| : 10.6538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.274693 | | 6 1 | 1 3 | 33 | | 0.890251 | | 6 1 | 2 3 | 34 | | -0.336181 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.021475 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.019504 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.020363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9586 % Double Excitation Contribution (+/-): 0.2602 % / 0.7811 % ||T1||/||T2|| : 9.7483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.948057 | | 6 1 | 1 3 | 33 | | -0.234565 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.024262 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.024324 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.029799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7090 % Double Excitation Contribution (+/-): 0.4052 % / 0.8857 % ||T1||/||T2|| : 8.7442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.877330 | | 6 1 | 2 3 | 34 | | -0.404924 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.026538 | | 6 1 1 1 | 3 18 2 3 | 19 72 | (-) 27153 | 0.022993 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.024089 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | -0.025297 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022724 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5923489037 16.1186336060 2 0.6217743873 16.9193417448 3 0.8893831185 24.2013457462 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.492545789640317 @@ 7 2 -107.463120306077940 @@ 7 3 -107.195511574922961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3303 % Double Excitation Contribution : 3.6697 % ||T1||/||T2|| : 5.1235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.672860 | | 7 1 | 1 3 | 33 | | 0.690562 | +-----------------------------------------------------------------------------+ | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.041455 | | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.047329 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.039607 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.044555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196296 Printed all double excitations greater than 0.038313 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5845 % Double Excitation Contribution : 3.4155 % ||T1||/||T2|| : 5.3178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.709836 | | 7 1 | 1 3 | 33 | | -0.638068 | | 7 1 | 2 3 | 34 | | 0.214855 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.038342 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.041323 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.039775 | | 6 1 2 3 | 13 4 1 1 | 97 57 | 9617 | 0.037150 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.037871 | | 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.038574 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.041093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.196555 Printed all double excitations greater than 0.036962 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1765 % Double Excitation Contribution : 3.8235 % ||T1||/||T2|| : 5.0154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.968236 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.067946 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.043890 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.062763 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.051242 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.196139 Printed all double excitations greater than 0.039108 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.100 Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 57 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5575321112 15.1712204886 2 0.6088840378 16.5685774918 3 0.8793762789 23.9290457897 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.527362582131019 @@ 7 2 -107.476010655581774 @@ 7 3 -107.205518414498954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1267 % Double Excitation Contribution (+/-): 0.2321 % / 0.6413 % ||T1||/||T2|| : 10.6538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.274693 | | 7 1 | 1 3 | 33 | | 0.890251 | | 7 1 | 2 3 | 34 | | -0.336181 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.019504 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.021475 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.020363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199125 Printed all double excitations greater than 0.018690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9586 % Double Excitation Contribution (+/-): 0.2602 % / 0.7811 % ||T1||/||T2|| : 9.7483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.948057 | | 7 1 | 1 3 | 33 | | -0.234565 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.024324 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.024262 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.029799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198956 Printed all double excitations greater than 0.020409 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7090 % Double Excitation Contribution (+/-): 0.4052 % / 0.8857 % ||T1||/||T2|| : 8.7442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.877330 | | 7 1 | 2 3 | 34 | | -0.404924 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.024089 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | -0.025297 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028420 | | 3 2 5 2 | 2 2 1 1 | 86 83 | (-) 36454 | 0.022993 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.026538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.198705 Printed all double excitations greater than 0.022724 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8269996422 22.5038050056 2 0.8311885298 22.6177904341 3 0.9899736079 26.9385522021 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.257895051171275 @@ 8 2 -107.253706163623590 @@ 8 3 -107.094921085484003 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5078 % Double Excitation Contribution : 2.4922 % ||T1||/||T2|| : 6.2550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.650509 | | 6 3 | 2 1 | 42 | | 0.248829 | | 7 2 | 1 1 | 25 | | 0.650509 | | 7 2 | 2 1 | 26 | | -0.248829 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008205 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.006369 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.006747 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.007166 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.008333 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.006369 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.006747 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.007166 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.008333 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008205 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013397 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.012491 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013397 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.012491 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.010395 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.008555 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008405 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.013635 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | 0.006768 | | 2 3 5 1 | 15 1 2 2 | 114 16 | 13724 | 0.006369 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.010761 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.010761 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.011156 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007847 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.011156 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.007847 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.006518 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.006518 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013397 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.012491 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013397 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.012491 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.010761 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.010395 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.008555 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008405 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.013635 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006768 | | 3 2 5 1 | 15 1 2 2 | 114 16 | 26492 | -0.006369 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010761 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.011156 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.007847 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.006518 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.011156 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.007847 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.006518 | | 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | 0.007392 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.006369 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.009785 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006747 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.025688 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014443 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015554 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.006665 | | 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | -0.007287 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.027635 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015580 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007166 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.014218 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.016648 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.010879 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007038 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024223 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010124 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.019465 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011502 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007571 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.030399 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018041 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015842 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008879 | | 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | -0.007392 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.006369 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.009785 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.006747 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.030399 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018041 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015842 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.008879 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.027635 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015580 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.007166 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.014218 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.016648 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.010879 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007038 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024223 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.010124 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.019465 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.025688 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014443 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015554 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.006665 | | 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | 0.007287 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.011502 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | 0.007571 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197492 Printed all double excitations greater than 0.006315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2362 % Double Excitation Contribution : 2.7638 % ||T1||/||T2|| : 5.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.656520 | | 6 3 | 2 1 | 42 | | -0.230896 | | 7 2 | 1 1 | 25 | | 0.656520 | | 7 2 | 2 1 | 26 | | -0.230896 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 26 12 1 1 | 26 36 | 5976 | -0.007128 | | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | -0.008382 | | 1 3 5 2 | 10 11 1 1 | 126 35 | 5906 | 0.007763 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | 0.009195 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009195 | | 5 2 1 3 | 15 3 3 1 | 71 42 | 7041 | 0.007763 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008382 | | 1 2 5 3 | 25 3 1 1 | 141 42 | 7111 | -0.007128 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | 0.010189 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | 0.011337 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | 0.013417 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | 0.012529 | | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.025951 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | -0.017092 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.016441 | | 6 3 1 1 | 16 4 2 3 | 32 34 | 15694 | 0.007570 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | 0.015981 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | -0.016034 | | 5 3 2 1 | 15 3 1 2 | 63 18 | 13901 | -0.009170 | | 2 3 5 1 | 14 1 1 2 | 98 16 | 13708 | -0.006837 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | 0.010776 | | 5 4 2 2 | 20 6 1 1 | 68 51 | 17668 | 0.008712 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.011254 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.007792 | | 6 1 1 3 | 8 23 1 1 | 8 76 | 20458 | -0.008448 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013417 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.012529 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.010189 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.011337 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.025951 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017092 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | -0.016441 | | 7 2 1 1 | 16 4 2 3 | 32 34 | 28462 | 0.007570 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.015981 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.016034 | | 5 2 3 1 | 7 3 1 2 | 63 18 | 26669 | -0.009170 | | 3 2 5 1 | 14 1 1 2 | 98 16 | 26476 | -0.006837 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.010776 | | 7 1 1 2 | 12 14 3 1 | 44 59 | 31324 | 0.008712 | | 3 1 5 2 | 7 3 1 1 | 91 48 | 30117 | -0.008448 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | -0.011254 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | 0.007792 | | 8 1 1 1 | 5 3 1 3 | 5 57 | 41473 | 0.007562 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.010007 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.006777 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.027237 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.016183 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015667 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007268 | | 8 1 1 1 | 6 4 1 3 | 6 58 | 41546 | -0.007529 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.028565 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015939 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.007224 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.014467 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017131 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011112 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007142 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.025026 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.010462 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.020010 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.011762 | | 6 1 3 1 | 14 5 1 3 | 54 59 | 41666 | -0.007866 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.031139 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018371 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.016234 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.008977 | | 8 2 1 2 | 5 13 2 1 | 13 94 | 44145 | 0.007562 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | -0.010007 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | 0.006777 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | -0.031139 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | 0.018371 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | 0.016234 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | 0.008977 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.028565 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | -0.015939 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | 0.007224 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | 0.014467 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | 0.017131 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | -0.011112 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | 0.007142 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.025026 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | 0.010462 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | 0.020010 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | -0.027237 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | 0.016183 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | 0.015667 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | 0.007268 | | 4 2 5 2 | 7 13 2 1 | 71 94 | 44203 | -0.007529 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | 0.011762 | | 4 2 5 2 | 6 15 1 1 | 62 96 | 44338 | -0.007866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197217 Printed all double excitations greater than 0.006650 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8993 % Double Excitation Contribution : 3.1007 % ||T1||/||T2|| : 5.5902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.981390 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.047196 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | 0.035923 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.035923 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.047196 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.045229 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.042784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196875 Printed all double excitations greater than 0.035218 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 41 Start vector guessed from diagonal ... selected element no. 65 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7999371988 21.7673984597 2 0.8274778095 22.5168166000 3 0.9794006180 26.6508465115 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.284957494602693 @@ 8 2 -107.257416883861751 @@ 8 3 -107.105494075392869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2722 % Double Excitation Contribution (+/-): 0.2105 % / 0.5172 % ||T1||/||T2|| : 11.6794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.635372 | | 6 3 | 2 1 | 42 | | -0.283599 | | 7 2 | 1 1 | 25 | | 0.635372 | | 7 2 | 2 1 | 26 | | -0.283599 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | (-) 5991 | -0.003502 | | 7 3 3 2 | 9 11 1 1 | 109 35 | (+) 5889 | -0.003436 | | 5 2 1 3 | 11 3 2 1 | 39 42 | (+) 7009 | -0.003436 | | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009565 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.008356 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | 0.003926 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (-) 7096 | -0.003502 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006159 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006019 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004834 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005378 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.004747 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.003620 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004043 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.006483 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.004376 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.008722 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008020 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004418 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004844 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004834 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005378 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006159 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006019 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.004376 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004747 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.003620 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004043 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.006483 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004844 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.008722 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008020 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004418 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | 0.004035 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (-) 41473 | -0.003492 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005594 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004633 | | 8 1 1 1 | 3 3 2 3 | 11 57 | (+) 41479 | -0.003422 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011983 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006832 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007315 | | 8 1 1 1 | 6 4 1 3 | 6 58 | (-) 41546 | 0.003459 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.010955 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.012691 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.005461 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007313 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.003464 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005248 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006783 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007080 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.007757 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005144 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011160 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004605 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.009131 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.005485 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013910 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007892 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007618 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004016 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004035 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (-) 44145 | -0.003492 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005594 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004633 | | 8 2 1 2 | 3 13 3 1 | 19 94 | (+) 44151 | -0.003422 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013910 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007892 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007618 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004016 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.010955 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.012691 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005461 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007313 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.003464 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005248 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006783 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007080 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.007757 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005144 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011160 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004605 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009131 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009565 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011983 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006832 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.008356 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007315 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.003926 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (-) 44203 | 0.003459 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199271 Printed all double excitations greater than 0.003412 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.5168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0818 % Double Excitation Contribution (+/-): 0.2561 % / 0.6621 % ||T1||/||T2|| : 10.3878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.655699 | | 6 3 | 2 1 | 42 | | -0.250866 | | 7 2 | 1 1 | 25 | | -0.655699 | | 7 2 | 2 1 | 26 | | 0.250866 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.010166 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.009359 | | 5 2 1 3 | 4 3 3 1 | 60 42 | (+) 7030 | -0.004347 | | 1 2 5 3 | 10 3 1 1 | 126 42 | (+) 7096 | 0.003870 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005151 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.005672 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005151 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005672 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.012913 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008628 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.008296 | | 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | -0.004038 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.008473 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.008043 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | -0.006080 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008108 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.006080 | | 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.004778 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.009296 | | 5 4 2 2 | 20 6 1 1 | 68 51 | (-) 17668 | 0.004387 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.008473 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.004555 | | 6 1 1 3 | 8 23 1 1 | 8 76 | (-) 20458 | 0.004387 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005151 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.005672 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005151 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.005672 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.012913 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.008628 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.008296 | | 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | 0.004038 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.008043 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.008108 | | 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | -0.004778 | | 7 1 1 2 | 12 14 3 1 | 44 59 | (-) 31324 | -0.004387 | | 3 1 5 2 | 7 3 1 1 | 91 48 | (-) 30117 | -0.004387 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009296 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008473 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004555 | | 8 1 1 1 | 5 3 1 3 | 5 57 | (+) 41473 | -0.004324 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | 0.005963 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | -0.004931 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.013352 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.007997 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.007690 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.011885 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.013931 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.005789 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.007854 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.005488 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.007167 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | -0.007621 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | 0.008390 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.005483 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.012212 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.005103 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.009811 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.005797 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.014920 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.008376 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.008133 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.004208 | | 8 2 1 2 | 5 13 2 1 | 13 94 | (+) 44145 | 0.004324 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005963 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004931 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.014920 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008376 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.008133 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004208 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.011885 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.013931 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.005789 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007854 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005488 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007167 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007621 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008390 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005483 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.012212 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005103 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.009811 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.010166 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.013352 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007997 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.009359 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007690 | | 4 2 5 2 | 7 13 2 1 | 71 94 | (+) 44203 | -0.004347 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.005797 | | 8 3 1 3 | 2 1 3 1 | 18 97 | (+) 44366 | 0.003870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.003833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1232 % Double Excitation Contribution (+/-): 0.2021 % / 0.6747 % ||T1||/||T2|| : 10.6327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.982509 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.023202 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.023202 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.021005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.199121 Printed all double excitations greater than 0.018727 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -108.0848946933788568 Iter. 1: Coupled cluster CCSD energy : -108.0910185823716887 Iter. 2: Coupled cluster CCSD energy : -108.0952895317785760 Iter. 3: Coupled cluster CCSD energy : -108.0952314305274626 Iter. 4: Coupled cluster CCSD energy : -108.0952193143297535 Iter. 5: Coupled cluster CCSD energy : -108.0952296808966935 Iter. 6: Coupled cluster CCSD energy : -108.0952305038688763 Iter. 7: Coupled cluster CCSD energy : -108.0952304847774741 Iter. 8: Coupled cluster CCSD energy : -108.0952304754242022 CCSD energy converged to within 0.10D-07 is -108.095230475424 Final 2-norm of the CC vector function: 1.91308572D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6623185511 Total RSTAR energy: -108.0848946934 Total CCSD energy: -108.0952304754 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6277826992 17.0828362290 2 0.6450392122 17.5524098345 3 0.7334801274 19.9590095568 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.467447776200132 @@ 1 2 -107.450191263193602 @@ 1 3 -107.361750348032430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9152 % Double Excitation Contribution : 4.0848 % ||T1||/||T2|| : 4.8457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.213116 | | 5 5 | 1 2 | 140 | | 0.943304 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.065934 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.057534 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.051343 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.051343 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.043723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195873 Printed all double excitations greater than 0.040422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6100 % Double Excitation Contribution : 4.3900 % ||T1||/||T2|| : 4.6668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.955192 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.063639 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.058091 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.053858 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.053858 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.044700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.195561 Printed all double excitations greater than 0.041905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2743 % Double Excitation Contribution : 4.7257 % ||T1||/||T2|| : 4.4901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.928609 | | 5 5 | 1 2 | 140 | | 0.201470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.079183 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045559 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.050383 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.054709 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.054709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.195217 Printed all double excitations greater than 0.043477 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5610181477 15.2660803656 2 0.6296707931 17.1342138763 3 0.7209586045 19.6182815853 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.534212327731666 @@ 1 2 -107.465559682345628 @@ 1 3 -107.374271870969253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2171 % Double Excitation Contribution (+/-): 0.2205 % / 0.5624 % ||T1||/||T2|| : 11.2578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.686869 | | 5 5 | 1 2 | 140 | | 0.689573 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.020059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017696 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5128 % Double Excitation Contribution (+/-): 0.3417 % / 1.1455 % ||T1||/||T2|| : 8.1389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.679890 | | 1 1 | 2 3 | 56 | | -0.323211 | | 5 5 | 1 2 | 140 | | 0.636369 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.038511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198507 Printed all double excitations greater than 0.024390 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5450 % Double Excitation Contribution (+/-): 0.3226 % / 1.1324 % ||T1||/||T2|| : 8.2298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.920671 | | 5 5 | 1 2 | 140 | | 0.283197 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027764 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.031682 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.027274 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.027274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024125 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6119426569 16.6518067509 2 0.6323425505 17.2069160948 3 0.8588422909 23.3702875526 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.483287818540546 @@ 2 2 -107.462887924892243 @@ 2 3 -107.236388184554272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5356 % Double Excitation Contribution : 4.4644 % ||T1||/||T2|| : 4.6259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.243549 | | 6 5 | 1 2 | 97 | | 0.925526 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.043361 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.058129 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.056281 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.055937 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.050598 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6024 % Double Excitation Contribution : 4.3976 % ||T1||/||T2|| : 4.6626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.934703 | | 6 5 | 1 2 | 97 | | -0.240718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.080629 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047925 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.054003 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.053974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0118 % Double Excitation Contribution : 3.9882 % ||T1||/||T2|| : 4.9065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.960547 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.048472 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.060350 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.053084 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.041009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039941 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5355673313 14.5735284229 2 0.6218469992 16.9213176151 3 0.8473671535 23.0580331815 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.559663144101378 @@ 2 2 -107.473383476221514 @@ 2 3 -107.247863321896531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0852 % Double Excitation Contribution (+/-): 0.1633 % / 0.7515 % ||T1||/||T2|| : 10.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.910400 | | 6 5 | 2 2 | 98 | | -0.353103 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.019724 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.021343 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.024696 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.020557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6554 % Double Excitation Contribution (+/-): 0.2964 % / 1.0482 % ||T1||/||T2|| : 8.5656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.967618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028504 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.026427 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.027320 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.027493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7514 % Double Excitation Contribution (+/-): 0.3124 % / 0.9362 % ||T1||/||T2|| : 8.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.929074 | | 6 5 | 2 2 | 98 | | 0.254110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.023968 | | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.023918 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.027902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022348 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6119426569 16.6518067509 2 0.6323425505 17.2069160948 3 0.8588422909 23.3702875526 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.483287818540575 @@ 3 2 -107.462887924892570 @@ 3 3 -107.236388184554173 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5356 % Double Excitation Contribution : 4.4644 % ||T1||/||T2|| : 4.6259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.243549 | | 7 5 | 1 2 | 97 | | 0.925526 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.043361 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.058129 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.050598 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.056281 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.055937 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.046454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.195485 Printed all double excitations greater than 0.042258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6024 % Double Excitation Contribution : 4.3976 % ||T1||/||T2|| : 4.6626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.934703 | | 7 5 | 1 2 | 97 | | -0.240718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.080629 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.047925 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.053974 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.054003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195553 Printed all double excitations greater than 0.041941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0118 % Double Excitation Contribution : 3.9882 % ||T1||/||T2|| : 4.9065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.960547 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.048472 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.060350 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.041009 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.053084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.195971 Printed all double excitations greater than 0.039941 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5355673313 14.5735284229 2 0.6218469992 16.9213176151 3 0.8473671535 23.0580331815 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.559663144101407 @@ 3 2 -107.473383476221827 @@ 3 3 -107.247863321896446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0852 % Double Excitation Contribution (+/-): 0.1633 % / 0.7515 % ||T1||/||T2|| : 10.4075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.910400 | | 7 5 | 2 2 | 98 | | -0.353103 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.019724 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.024696 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.021343 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.020557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6554 % Double Excitation Contribution (+/-): 0.2964 % / 1.0482 % ||T1||/||T2|| : 8.5656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.967618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.028504 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.026427 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.027493 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.027320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.198651 Printed all double excitations greater than 0.023192 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0580 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7514 % Double Excitation Contribution (+/-): 0.3124 % / 0.9362 % ||T1||/||T2|| : 8.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.929074 | | 7 5 | 2 2 | 98 | | 0.254110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.023968 | | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.023918 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.027902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.198748 Printed all double excitations greater than 0.022348 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8677860881 23.6136606562 2 0.8717335967 23.7210778287 3 1.0054789997 27.3604753771 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.227444387291712 @@ 4 2 -107.223496878716375 @@ 4 3 -107.089751475678042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1712 % Double Excitation Contribution : 3.8288 % ||T1||/||T2|| : 5.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.688511 | | 3 2 | 1 1 | 25 | | 0.688511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.043112 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.043112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039135 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1302 % Double Excitation Contribution : 3.8698 % ||T1||/||T2|| : 4.9841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.689164 | | 3 2 | 1 1 | 25 | | 0.689164 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.042559 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.042559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039343 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6491 % Double Excitation Contribution : 5.3509 % ||T1||/||T2|| : 4.2057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.968649 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.063372 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.057888 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.054209 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.054209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.194575 Printed all double excitations greater than 0.046264 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8589268990 23.3725898565 2 0.8728459730 23.7513471268 3 0.9923623861 27.0035541648 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.236303576440037 @@ 4 2 -107.222384502448506 @@ 4 3 -107.102868089281813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8107 % Double Excitation Contribution (+/-): 0.2912 % / 0.8981 % ||T1||/||T2|| : 9.1149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.694528 | | 3 2 | 1 1 | 25 | | 0.694528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.021951 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.021951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7250 % Double Excitation Contribution (+/-): 0.3007 % / 0.9743 % ||T1||/||T2|| : 8.7996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.698496 | | 3 2 | 1 1 | 25 | | 0.698496 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1696 | 0.005853 | | 4 2 2 1 | 3 1 1 2 | 48 16 | (-) 1728 | 0.005691 | | 4 2 2 1 | 7 1 1 2 | 52 16 | (-) 1732 | 0.006881 | | 1 2 3 1 | 20 1 1 2 | 73 16 | (-) 1753 | -0.005691 | | 1 2 3 1 | 21 1 1 2 | 74 16 | (-) 1754 | -0.006881 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (+) 1777 | 0.004724 | | 7 2 5 1 | 1 1 2 2 | 97 16 | (-) 1777 | -0.008006 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (+) 1778 | -0.005655 | | 7 2 5 1 | 2 1 2 2 | 98 16 | (-) 1778 | 0.010502 | | 7 2 5 1 | 1 1 2 3 | 97 31 | (-) 3457 | -0.012467 | | 7 2 5 1 | 2 1 2 3 | 98 31 | (-) 3458 | 0.013478 | | 3 1 1 2 | 1 1 2 1 | 16 46 | (-) 5056 | -0.005691 | | 3 1 1 2 | 1 2 2 1 | 16 47 | (-) 5168 | -0.006881 | | 3 1 1 2 | 1 11 2 1 | 16 56 | (-) 6176 | -0.005691 | | 3 1 1 2 | 1 15 2 1 | 16 60 | (-) 6624 | -0.006881 | | 4 1 2 2 | 3 11 1 1 | 48 56 | (-) 6208 | -0.005470 | | 1 1 3 2 | 20 1 1 1 | 73 46 | (-) 5113 | 0.005470 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (+) 6033 | 0.006980 | | 7 1 5 2 | 1 9 2 1 | 97 54 | (-) 6033 | -0.009477 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (+) 6034 | -0.005253 | | 7 1 5 2 | 2 9 2 1 | 98 54 | (-) 6034 | 0.006596 | | 7 1 5 2 | 1 10 2 1 | 97 55 | (+) 6145 | -0.005432 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (+) 10768 | -0.004724 | | 3 6 1 5 | 1 1 2 2 | 16 97 | (-) 10768 | -0.008006 | | 3 6 1 5 | 1 1 3 2 | 31 97 | (-) 10783 | -0.012467 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (+) 10880 | 0.005655 | | 3 6 1 5 | 1 2 2 2 | 16 98 | (-) 10880 | 0.010502 | | 3 6 1 5 | 1 2 3 2 | 31 98 | (-) 10895 | 0.013478 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (+) 10798 | -0.006980 | | 4 6 2 5 | 1 1 1 2 | 46 97 | (-) 10798 | -0.009477 | | 4 6 2 5 | 2 1 1 2 | 47 97 | (+) 10799 | 0.005432 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (+) 10910 | 0.005253 | | 4 6 2 5 | 1 2 1 2 | 46 98 | (-) 10910 | 0.006596 | | 4 1 1 1 | 8 13 3 2 | 24 40 | (-) 15298 | -0.005048 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (+) 16607 | -0.014617 | | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.022186 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (+) 16608 | -0.007282 | | 4 1 1 1 | 4 5 1 3 | 4 59 | (-) 16608 | 0.007218 | | 4 1 1 1 | 5 5 1 3 | 5 59 | (-) 16609 | 0.005048 | | 4 1 1 1 | 6 5 1 3 | 6 59 | (-) 16610 | -0.006198 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (+) 16611 | 0.009963 | | 4 1 1 1 | 7 5 1 3 | 7 59 | (-) 16611 | -0.012287 | | 4 1 1 1 | 8 5 1 3 | 8 59 | (-) 16612 | 0.005876 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (+) 16692 | 0.013919 | | 4 1 1 1 | 2 6 3 3 | 18 60 | (-) 16692 | -0.018731 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (+) 16693 | 0.006087 | | 4 1 1 1 | 3 6 3 3 | 19 60 | (-) 16693 | -0.008495 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (+) 16694 | 0.009869 | | 4 1 1 1 | 4 6 3 3 | 20 60 | (-) 16694 | -0.013771 | | 4 1 1 1 | 7 6 3 3 | 23 60 | (-) 16697 | -0.007421 | | 3 1 2 1 | 15 13 1 2 | 39 40 | (-) 15313 | 0.005048 | | 3 1 2 1 | 6 5 1 3 | 30 59 | (-) 16634 | 0.018155 | | 3 1 2 1 | 7 5 1 3 | 31 59 | (-) 16635 | -0.009712 | | 3 1 2 1 | 8 5 1 3 | 32 59 | (-) 16636 | -0.009903 | | 3 1 2 1 | 10 5 1 3 | 34 59 | (-) 16638 | -0.004789 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (+) 16583 | -0.006279 | | 2 1 3 1 | 10 4 1 3 | 49 58 | (-) 16583 | 0.005153 | | 2 1 3 1 | 6 5 1 3 | 45 59 | (-) 16649 | 0.015072 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (+) 16650 | 0.007012 | | 2 1 3 1 | 7 5 1 3 | 46 59 | (-) 16650 | -0.007420 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (+) 16651 | 0.009798 | | 2 1 3 1 | 8 5 1 3 | 47 59 | (-) 16651 | -0.009890 | | 2 1 3 1 | 11 5 1 3 | 50 59 | (+) 16654 | -0.004982 | | 4 2 1 2 | 7 14 2 1 | 15 95 | (-) 19139 | -0.015072 | | 4 2 1 2 | 8 14 2 1 | 16 95 | (-) 19140 | 0.007420 | | 4 2 1 2 | 1 14 3 1 | 17 95 | (-) 19141 | 0.009890 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (+) 19197 | -0.013919 | | 4 2 1 2 | 3 15 1 1 | 3 96 | (-) 19197 | 0.018731 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (+) 19198 | -0.006087 | | 4 2 1 2 | 4 15 1 1 | 4 96 | (-) 19198 | 0.008495 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (+) 19199 | -0.009869 | | 4 2 1 2 | 5 15 1 1 | 5 96 | (-) 19199 | 0.013771 | | 4 2 1 2 | 8 15 1 1 | 8 96 | (-) 19202 | 0.007421 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (+) 19088 | 0.006279 | | 3 2 2 2 | 10 13 1 1 | 34 94 | (-) 19088 | -0.005153 | | 3 2 2 2 | 6 14 1 1 | 30 95 | (-) 19154 | -0.018155 | | 3 2 2 2 | 7 14 1 1 | 31 95 | (-) 19155 | 0.009712 | | 3 2 2 2 | 8 14 1 1 | 32 95 | (-) 19156 | 0.009903 | | 3 2 2 2 | 10 14 1 1 | 34 95 | (-) 19158 | 0.004789 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (+) 19112 | 0.014617 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.022186 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (+) 19113 | 0.007282 | | 8 2 5 2 | 5 13 1 1 | 59 94 | (-) 19113 | -0.007218 | | 8 2 5 2 | 6 13 1 1 | 60 94 | (-) 19114 | 0.005048 | | 8 2 5 2 | 7 13 1 1 | 61 94 | (-) 19115 | 0.006198 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (+) 19116 | -0.009963 | | 8 2 5 2 | 8 13 1 1 | 62 94 | (-) 19116 | 0.012287 | | 8 2 5 2 | 1 13 2 1 | 63 94 | (-) 19117 | -0.005876 | | 4 3 1 3 | 2 11 2 1 | 10 107 | (+) 19974 | -0.004982 | | 2 3 3 3 | 3 1 1 1 | 42 97 | (+) 19306 | 0.007012 | | 8 3 5 3 | 7 3 2 1 | 69 99 | (+) 19473 | 0.009798 | | 3 6 5 1 | 1 2 2 2 | 100 18 | (-) 26272 | 0.004713 | | 3 6 5 1 | 1 1 2 3 | 100 33 | (-) 27982 | -0.011508 | | 3 6 5 1 | 1 2 2 3 | 100 34 | (-) 28096 | 0.013254 | | 7 2 1 5 | 2 1 2 2 | 18 100 | (-) 35538 | 0.004713 | | 7 2 1 5 | 1 1 3 2 | 33 100 | (-) 35553 | -0.011508 | | 7 2 1 5 | 2 1 3 2 | 34 100 | (-) 35554 | 0.013254 | | 3 2 5 5 | 2 1 2 2 | 101 100 | (-) 35621 | 0.004940 | | 3 2 5 5 | 5 1 2 2 | 104 100 | (-) 35624 | 0.004635 | | 3 2 5 5 | 1 2 2 2 | 100 101 | (-) 35734 | 0.004940 | | 3 2 5 5 | 1 5 2 2 | 100 104 | (-) 36076 | 0.004635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.004517 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7021 % Double Excitation Contribution (+/-): 0.2432 % / 1.0547 % ||T1||/||T2|| : 8.7207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.983243 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.025177 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.027573 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.023705 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.027573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198698 Printed all double excitations greater than 0.022785 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6002205209 16.3328312054 2 0.6374630180 17.3462511014 3 0.7140525877 19.4303593111 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.495009954507552 @@ 5 2 -107.457767457463632 @@ 5 3 -107.381177887686221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.3328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5597 % Double Excitation Contribution : 4.4403 % ||T1||/||T2|| : 4.6391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.872009 | | 5 1 | 1 3 | 57 | | -0.403466 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.053107 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.062534 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.094863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.195509 Printed all double excitations greater than 0.042144 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1692 % Double Excitation Contribution : 4.8308 % ||T1||/||T2|| : 4.4385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.378523 | | 1 5 | 2 2 | 145 | | -0.369616 | | 5 1 | 1 3 | 57 | | 0.813847 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.054248 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.070560 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.048372 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.048372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195109 Printed all double excitations greater than 0.043958 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4304 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4811 % Double Excitation Contribution : 4.5189 % ||T1||/||T2|| : 4.5967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.897934 | | 5 1 | 1 3 | 57 | | 0.325800 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.051886 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.051886 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.074231 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.045109 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.057287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195429 Printed all double excitations greater than 0.042515 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5566145504 15.1462523889 2 0.6320157901 17.1980244921 3 0.7061029104 19.2140375858 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.538615924981883 @@ 5 2 -107.463214685288676 @@ 5 3 -107.389127565054679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2169 % Double Excitation Contribution (+/-): 0.1566 % / 0.6264 % ||T1||/||T2|| : 11.2564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.841971 | | 5 1 | 1 3 | 57 | | -0.496315 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.018913 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.018913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199215 Printed all double excitations greater than 0.017698 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5824 % Double Excitation Contribution (+/-): 0.2895 % / 1.1280 % ||T1||/||T2|| : 8.3392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.474845 | | 1 5 | 2 2 | 145 | | -0.442098 | | 5 1 | 1 3 | 57 | | 0.742532 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.030449 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.027337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023812 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6043 % Double Excitation Contribution (+/-): 0.2902 % / 1.1055 % ||T1||/||T2|| : 8.4051 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.877985 | | 5 1 | 1 3 | 57 | | 0.400108 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.025540 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.025540 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.035771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023628 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5906253286 16.0717327398 2 0.6220515029 16.9268824425 3 0.8906064391 24.2346339945 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.504605146856974 @@ 6 2 -107.473178972571645 @@ 6 3 -107.204624036313518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4332 % Double Excitation Contribution : 4.5668 % ||T1||/||T2|| : 4.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.671723 | | 6 1 | 1 3 | 33 | | 0.684177 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.055624 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.049992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9534 % Double Excitation Contribution : 4.0466 % ||T1||/||T2|| : 4.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.708107 | | 6 1 | 1 3 | 33 | | -0.632155 | | 6 1 | 2 3 | 34 | | 0.222750 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.040414 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.045650 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.048129 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.040821 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.043156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6933 % Double Excitation Contribution : 4.3067 % ||T1||/||T2|| : 4.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.962664 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.049200 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.041510 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.068300 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.047994 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.060083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041505 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5561331104 15.1331517391 2 0.6076844655 16.5359354697 3 0.8807566588 23.9666078372 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.539097365020098 @@ 6 2 -107.487546009904833 @@ 6 3 -107.214473816655129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.1995 % / 0.8054 % ||T1||/||T2|| : 9.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.288930 | | 6 1 | 1 3 | 33 | | 0.883633 | | 6 1 | 2 3 | 34 | | -0.339285 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.024558 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.020715 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.022661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7923 % Double Excitation Contribution (+/-): 0.2096 % / 0.9982 % ||T1||/||T2|| : 9.0443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.943472 | | 6 1 | 1 3 | 33 | | -0.240655 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.025977 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.025987 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.022250 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.036444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6651 % Double Excitation Contribution (+/-): 0.3259 % / 1.0090 % ||T1||/||T2|| : 8.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.872813 | | 6 1 | 2 3 | 34 | | -0.409709 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.029665 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.023579 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.028298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023108 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5906253286 16.0717327398 2 0.6220515029 16.9268824425 3 0.8906064391 24.2346339945 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.504605146857145 @@ 7 2 -107.473178972571844 @@ 7 3 -107.204624036313007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4332 % Double Excitation Contribution : 4.5668 % ||T1||/||T2|| : 4.5714 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.671723 | | 7 1 | 1 3 | 33 | | 0.684177 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.055624 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.049992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.195380 Printed all double excitations greater than 0.042740 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9534 % Double Excitation Contribution : 4.0466 % ||T1||/||T2|| : 4.8695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.708107 | | 7 1 | 1 3 | 33 | | -0.632155 | | 7 1 | 2 3 | 34 | | 0.222750 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.040821 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.048129 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.045650 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.040414 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.043156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.195912 Printed all double excitations greater than 0.040232 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6933 % Double Excitation Contribution : 4.3067 % ||T1||/||T2|| : 4.7138 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.962664 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.068300 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.047994 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.060083 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.041510 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.049200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195646 Printed all double excitations greater than 0.041505 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5561331104 15.1331517391 2 0.6076844655 16.5359354697 3 0.8807566588 23.9666078373 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.539097365020140 @@ 7 2 -107.487546009905145 @@ 7 3 -107.214473816654845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9951 % Double Excitation Contribution (+/-): 0.1995 % / 0.8054 % ||T1||/||T2|| : 9.9255 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.288930 | | 7 1 | 1 3 | 33 | | 0.883633 | | 7 1 | 2 3 | 34 | | -0.339285 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.020715 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.024558 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.022661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198993 Printed all double excitations greater than 0.020049 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7923 % Double Excitation Contribution (+/-): 0.2096 % / 0.9982 % ||T1||/||T2|| : 9.0443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.943472 | | 7 1 | 1 3 | 33 | | -0.240655 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.025987 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.025977 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.022250 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.036444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198789 Printed all double excitations greater than 0.021980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6651 % Double Excitation Contribution (+/-): 0.3259 % / 1.0090 % ||T1||/||T2|| : 8.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.872813 | | 7 1 | 2 3 | 34 | | -0.409709 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029665 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.023579 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.028298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.198661 Printed all double excitations greater than 0.023108 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8247509912 22.4426160998 2 0.8264178668 22.4879740926 3 0.9846754013 26.7943806678 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.270479484196954 @@ 8 2 -107.268812608583900 @@ 8 3 -107.110555074089362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1090 % Double Excitation Contribution : 2.8910 % ||T1||/||T2|| : 5.7957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.646550 | | 6 3 | 2 1 | 42 | | 0.254863 | | 7 2 | 1 1 | 25 | | 0.646550 | | 7 2 | 2 1 | 26 | | -0.254863 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.008701 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.007460 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008373 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.010438 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007522 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.008799 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007522 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008304 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.007460 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008373 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.010438 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.008799 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007522 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007522 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008304 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.008701 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.013671 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.013755 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.013671 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.013755 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007572 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007572 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.015568 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.014571 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.008302 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.016546 | | 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007333 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.013660 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.013660 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.009291 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.009291 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.007444 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.012938 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010130 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.012938 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010130 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008343 | | 5 1 2 3 | 10 24 1 1 | 58 77 | 20622 | -0.007097 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008343 | | 2 1 5 3 | 3 2 2 1 | 102 55 | 18158 | 0.007097 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.007892 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007645 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.013671 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.013755 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.013671 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.013755 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007572 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007572 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.013660 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.015568 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.009291 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.014571 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.008302 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.016546 | | 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007333 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.013660 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.009291 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.012938 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010130 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008343 | | 3 1 5 2 | 15 4 2 1 | 114 49 | 30254 | 0.007097 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.007444 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.012938 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010130 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008343 | | 3 1 5 2 | 2 18 1 1 | 86 63 | 31822 | 0.007097 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.007892 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007645 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.007460 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008048 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008373 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.021495 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.013362 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.013452 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007522 | | 8 1 1 1 | 5 4 1 3 | 5 58 | 41545 | 0.007039 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.026643 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.015345 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.010438 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.014412 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.017125 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.010873 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007280 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.024622 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.009600 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.021054 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008304 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.012896 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.027447 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.018169 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.014221 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007522 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010075 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.007460 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008048 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008373 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.027447 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.018169 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.014221 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007522 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010075 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.026643 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.015345 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.010438 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.014412 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.017125 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.010873 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007280 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.024622 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.009600 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.021054 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008304 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.021495 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.013362 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.013452 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007522 | | 4 2 5 2 | 6 13 2 1 | 70 94 | 44202 | -0.007039 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.012896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197088 Printed all double excitations greater than 0.006801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2534 % Double Excitation Contribution : 3.7466 % ||T1||/||T2|| : 5.0686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.649934 | | 6 3 | 2 1 | 42 | | -0.238370 | | 7 2 | 1 1 | 25 | | 0.649934 | | 7 2 | 2 1 | 26 | | -0.238370 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.044519 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.044519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.196218 Printed all double excitations greater than 0.038712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5521 % Double Excitation Contribution : 4.4479 % ||T1||/||T2|| : 4.6349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.974206 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.052157 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.052157 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.048823 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.054043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042180 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7972399609 21.6940028842 2 0.8218681955 22.3641712384 3 0.9729204040 26.4745109179 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.297990514500299 @@ 8 2 -107.273362279897668 @@ 8 3 -107.122310071464213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2089 % Double Excitation Contribution (+/-): 0.1794 % / 0.6117 % ||T1||/||T2|| : 11.1986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.632375 | | 6 3 | 2 1 | 42 | | -0.289714 | | 7 2 | 1 1 | 25 | | 0.632375 | | 7 2 | 2 1 | 26 | | -0.289714 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.007517 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007080 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.006579 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.006810 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.004549 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.005870 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.003862 | | 6 3 1 1 | 13 3 1 2 | 13 18 | (-) 13851 | 0.003707 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.007783 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.005286 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004321 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008119 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.005966 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.003930 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.007888 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.003601 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.007683 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.003962 | | 2 4 5 2 | 11 6 2 1 | 110 51 | (-) 17710 | 0.003582 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004282 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.005891 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004566 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.003974 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.003647 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.004549 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.005870 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.006579 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.006810 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.003862 | | 7 2 1 1 | 8 3 3 2 | 40 18 | (-) 26646 | 0.003707 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.005966 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.007783 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.003930 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.005286 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004321 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008119 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.005891 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004566 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.003974 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.007888 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.003601 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.007683 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.003962 | | 3 1 5 2 | 10 14 1 1 | 94 59 | (-) 31374 | -0.003582 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004282 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.003647 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.003801 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.004599 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.003928 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004121 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.010327 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.006478 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.006452 | | 8 1 1 1 | 4 4 1 3 | 4 58 | (-) 41544 | -0.003780 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.009861 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.012466 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.004789 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.007344 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005170 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.004723 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.006933 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.006724 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008074 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005244 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.011603 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.004524 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.010006 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004225 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006219 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.012913 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.007955 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007070 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004498 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.003801 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.004599 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.003928 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004121 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.012913 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.007955 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007070 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004498 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.009861 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.012466 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.004789 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.007344 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005170 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.004723 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.006933 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.006724 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008074 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005244 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.011603 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.004524 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.010006 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004225 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.007517 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.010327 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.006478 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007080 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.006452 | | 4 2 5 2 | 5 13 2 1 | 69 94 | (-) 44201 | -0.003780 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.003558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8344 % Double Excitation Contribution (+/-): 0.2177 % / 0.9479 % ||T1||/||T2|| : 9.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.650976 | | 6 3 | 2 1 | 42 | | -0.260151 | | 7 2 | 1 1 | 25 | | -0.650976 | | 7 2 | 2 1 | 26 | | 0.260151 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.023031 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.023031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6927 % Double Excitation Contribution (+/-): 0.1666 % / 1.1407 % ||T1||/||T2|| : 8.6888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.981013 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.026639 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.026639 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.028411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198688 Printed all double excitations greater than 0.022867 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 167 Number of t2 amplitudes : 59442 Total number of amplitudes in ccsd : 59609 Iter. 1: Coupled cluster RSTAR energy : -108.0952304754242022 Iter. 1: Coupled cluster CC3 energy : -108.1058697166694600 Iter. 2: Coupled cluster CC3 energy : -108.1059498256555855 Iter. 3: Coupled cluster CC3 energy : -108.1061208120577106 Iter. 4: Coupled cluster CC3 energy : -108.1061271244742557 Iter. 5: Coupled cluster CC3 energy : -108.1061229785110669 Iter. 6: Coupled cluster CC3 energy : -108.1061236201635012 Iter. 7: Coupled cluster CC3 energy : -108.1061236531249534 Iter. 8: Coupled cluster CC3 energy : -108.1061236486809065 CC3 energy converged to within 0.10D-07 is -108.106123648681 Final 2-norm of the CC vector function: 5.78359118D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -107.6623185511 Total RSTAR energy: -108.0952304754 Total CC3 energy: -108.1061236487 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59609 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.733480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6263109505 17.0427879103 2 0.6416143564 17.4592147664 3 0.7303452094 19.8737040976 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.479812698131710 @@ 1 2 -107.464509292290899 @@ 1 3 -107.375778439329466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9138 % Double Excitation Contribution : 5.0862 % ||T1||/||T2|| : 4.3199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.211986 | | 5 5 | 1 2 | 140 | | 0.938127 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076782 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066842 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.058028 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.058028 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194847 Printed all double excitations greater than 0.045105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4046 % Double Excitation Contribution : 5.5954 % ||T1||/||T2|| : 4.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.947310 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077582 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070180 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.060175 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.060175 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.049996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9453 % Double Excitation Contribution : 6.0547 % ||T1||/||T2|| : 3.9390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.923110 | | 5 5 | 1 2 | 140 | | 0.199264 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095303 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.049381 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.060503 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.049277 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.061304 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.049277 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.061304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.193851 Printed all double excitations greater than 0.049213 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= 0.730345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626307 17.042692 2 0.641610 17.459099 3 0.730347 19.873754 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.375776592755159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9138 % Double Excitation Contribution : 5.0862 % ||T1||/||T2|| : 4.3198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.211991 | | 5 5 | 1 2 | 140 | | 0.938123 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076780 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066841 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.058028 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.058028 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194847 Printed all double excitations greater than 0.045105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4046 % Double Excitation Contribution : 5.5954 % ||T1||/||T2|| : 4.1075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.947312 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077582 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.070178 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.060175 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.060175 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.049996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9466 % Double Excitation Contribution : 6.0534 % ||T1||/||T2|| : 3.9395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.923114 | | 5 5 | 1 2 | 140 | | 0.199273 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.095287 | | 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.049379 | | 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.060493 | | 1 6 5 2 | 2 1 2 1 | 145 85 | 39694 | 0.049271 | | 1 6 5 2 | 2 2 2 1 | 145 86 | 39695 | -0.061299 | | 1 7 5 3 | 2 1 2 1 | 145 101 | 39710 | 0.049271 | | 1 7 5 3 | 2 2 2 1 | 145 102 | 39711 | -0.061299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9589 Printed all single excitations greater than 0.193852 Printed all double excitations greater than 0.049207 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= 0.641610 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626299 17.042459 2 0.641632 17.459705 Converged root to diff. -0.000022 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.464491272781331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9465 % Double Excitation Contribution : 5.0535 % ||T1||/||T2|| : 4.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.211910 | | 5 5 | 1 2 | 140 | | 0.938393 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076426 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066492 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.057857 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.057857 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044960 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4421 % Double Excitation Contribution : 5.5579 % ||T1||/||T2|| : 4.1222 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.947715 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.077074 | | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.069621 | | 1 6 5 2 | 1 2 2 1 | 144 86 | 39551 | -0.060060 | | 1 7 5 3 | 1 2 2 1 | 144 102 | 39567 | -0.060060 | | 1 1 5 5 | 1 1 2 2 | 144 144 | 39609 | -0.049815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.194363 Printed all double excitations greater than 0.047150 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.626299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.626299 17.042450 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.479825121033628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9513 % Double Excitation Contribution : 5.0487 % ||T1||/||T2|| : 4.3367 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.211924 | | 5 5 | 1 2 | 140 | | 0.938416 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.076367 | | 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.066441 | | 6 5 2 1 | 2 1 1 3 | 86 57 | 32881 | -0.057832 | | 7 5 3 1 | 2 1 1 3 | 102 57 | 34377 | -0.057832 | | 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.048523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.194886 Printed all double excitations greater than 0.044939 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 119051 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.720959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5603675152 15.2483757553 2 0.6274684003 17.0742837195 3 0.7183291594 19.5467307465 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -107.545756133467066 @@ 1 2 -107.478655248406056 @@ 1 3 -107.387794489248265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0400 % Double Excitation Contribution (+/-): 0.2902 % / 0.6699 % ||T1||/||T2|| : 10.1569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.692643 | | 5 5 | 1 2 | 140 | | 0.682827 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0530 % Double Excitation Contribution (+/-): 0.4498 % / 1.4972 % ||T1||/||T2|| : 7.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.666992 | | 1 1 | 2 3 | 56 | | -0.319716 | | 5 5 | 1 2 | 140 | | 0.648273 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.047502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1098 % Double Excitation Contribution (+/-): 0.4231 % / 1.4672 % ||T1||/||T2|| : 7.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.920770 | | 5 5 | 1 2 | 140 | | 0.278643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034261 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.037808 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.030616 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.030616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027497 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= 0.718329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560364 15.248278 2 0.627461 17.074087 3 0.718322 19.546545 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -107.387801303635513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2483 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0400 % Double Excitation Contribution (+/-): 0.2902 % / 0.6699 % ||T1||/||T2|| : 10.1569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.692645 | | 5 5 | 1 2 | 140 | | 0.682825 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199038 Printed all double excitations greater than 0.019596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0530 % Double Excitation Contribution (+/-): 0.4498 % / 1.4973 % ||T1||/||T2|| : 7.0965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.666994 | | 1 1 | 2 3 | 56 | | -0.319708 | | 5 5 | 1 2 | 140 | | 0.648274 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.047502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198043 Printed all double excitations greater than 0.027907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1098 % Double Excitation Contribution (+/-): 0.4231 % / 1.4672 % ||T1||/||T2|| : 7.2044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | 0.920774 | | 5 5 | 1 2 | 140 | | 0.278633 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034261 | | 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.037808 | | 1 6 5 2 | 2 2 2 1 | 145 86 | (-) 39695 | 0.030616 | | 1 7 5 3 | 2 2 2 1 | 145 102 | (-) 39711 | 0.030616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027497 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= 0.627461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560339 15.247607 2 0.627477 17.074527 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -107.478646290587136 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0450 % Double Excitation Contribution (+/-): 0.2879 % / 0.6671 % ||T1||/||T2|| : 10.1838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.692559 | | 5 5 | 1 2 | 140 | | 0.682952 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199043 Printed all double excitations greater than 0.019545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0674 % Double Excitation Contribution (+/-): 0.4465 % / 1.4861 % ||T1||/||T2|| : 7.1235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.667317 | | 1 1 | 2 3 | 56 | | -0.319695 | | 5 5 | 1 2 | 140 | | 0.648062 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.047171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198058 Printed all double excitations greater than 0.027804 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560321 15.247110 Converged root to diff. 0.000018 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -107.545802664424258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0480 % Double Excitation Contribution (+/-): 0.2866 % / 0.6654 % ||T1||/||T2|| : 10.2000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.692583 | | 5 5 | 1 2 | 140 | | 0.682963 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.024582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199046 Printed all double excitations greater than 0.019514 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.858842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6107673077 16.6198238720 2 0.6298934592 17.1402729302 3 0.8541461821 23.2424999317 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.495356341006925 @@ 2 2 -107.476230189459258 @@ 2 3 -107.251977466614875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4665 % Double Excitation Contribution : 5.5335 % ||T1||/||T2|| : 4.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.267044 | | 6 5 | 1 2 | 97 | | 0.913974 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050086 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.069994 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.065464 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.062206 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056613 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194388 Printed all double excitations greater than 0.047047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3251 % Double Excitation Contribution : 5.6749 % ||T1||/||T2|| : 4.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.924744 | | 6 5 | 1 2 | 97 | | -0.251979 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098302 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057879 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048978 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060382 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049189 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8367 % Double Excitation Contribution : 5.1633 % ||T1||/||T2|| : 4.2857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.955336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.059187 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.072896 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062383 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049702 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.046586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045446 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= 0.854146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610765 16.619771 2 0.629891 17.140196 3 0.854145 23.242471 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.251978529417244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4665 % Double Excitation Contribution : 5.5335 % ||T1||/||T2|| : 4.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.267064 | | 6 5 | 1 2 | 97 | | 0.913968 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050085 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.069993 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.065464 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.062205 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056613 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194388 Printed all double excitations greater than 0.047047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3252 % Double Excitation Contribution : 5.6748 % ||T1||/||T2|| : 4.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.924725 | | 6 5 | 1 2 | 97 | | -0.252044 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098300 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057878 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048978 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060381 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.049188 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8367 % Double Excitation Contribution : 5.1633 % ||T1||/||T2|| : 4.2857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.955336 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | 7655 | 0.059187 | | 1 1 2 1 | 21 14 1 3 | 66 68 | 7570 | -0.072896 | | 6 1 5 1 | 13 14 1 3 | 93 68 | 7597 | -0.062383 | | 6 1 5 1 | 12 14 2 3 | 108 68 | 7612 | -0.049702 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | 0.046586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045446 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= 0.629891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610770 16.619909 2 0.629949 17.141794 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.476174299640320 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5410 % Double Excitation Contribution : 5.4590 % ||T1||/||T2|| : 4.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.267640 | | 6 5 | 1 2 | 97 | | 0.914247 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049453 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.069006 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.064806 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.061836 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056248 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194464 Printed all double excitations greater than 0.046729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4268 % Double Excitation Contribution : 5.5732 % ||T1||/||T2|| : 4.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.924437 | | 6 5 | 1 2 | 97 | | -0.254898 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.096636 | | 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056866 | | 6 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048459 | | 6 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.059973 | | 5 1 2 5 | 11 6 1 2 | 59 149 | 43475 | 0.048617 | | 5 1 2 5 | 12 6 1 2 | 60 149 | 43476 | -0.060207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047215 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610773 16.619973 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.495350857055172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5463 % Double Excitation Contribution : 5.4537 % ||T1||/||T2|| : 4.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.267652 | | 6 5 | 1 2 | 97 | | 0.914275 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049411 | | 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.068941 | | 5 5 2 1 | 5 21 1 2 | 53 49 | 32069 | 0.064764 | | 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.061811 | | 5 5 2 1 | 22 21 1 2 | 70 49 | 32086 | -0.056224 | | 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046706 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.847367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5356215424 14.5750035809 2 0.6199427124 16.8694993341 3 0.8435327650 22.9536941631 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -107.570502106298704 @@ 2 2 -107.486180936326178 @@ 2 3 -107.262590883642915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8901 % Double Excitation Contribution (+/-): 0.1979 % / 0.9120 % ||T1||/||T2|| : 9.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.909587 | | 6 5 | 2 2 | 98 | | -0.353748 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023490 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023672 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021916 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027762 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2587 % Double Excitation Contribution (+/-): 0.3906 % / 1.3508 % ||T1||/||T2|| : 7.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.965694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030613 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.030934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3498 % Double Excitation Contribution (+/-): 0.4237 % / 1.2265 % ||T1||/||T2|| : 7.7199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.933459 | | 6 5 | 2 2 | 98 | | 0.235850 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.029183 | | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.030003 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025845 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.034057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025692 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= 0.843533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535617 14.574884 2 0.619933 16.869239 3 0.843526 22.953499 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -107.262598047816013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8901 % Double Excitation Contribution (+/-): 0.1979 % / 0.9120 % ||T1||/||T2|| : 9.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.909587 | | 6 5 | 2 2 | 98 | | -0.353747 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023490 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023672 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021916 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027762 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2587 % Double Excitation Contribution (+/-): 0.3906 % / 1.3508 % ||T1||/||T2|| : 7.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.965692 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030613 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.030934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3498 % Double Excitation Contribution (+/-): 0.4237 % / 1.2265 % ||T1||/||T2|| : 7.7199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.933459 | | 6 5 | 2 2 | 98 | | 0.235853 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 15 3 3 | 39 69 | (-) 7655 | -0.029183 | | 1 1 2 1 | 21 14 1 3 | 66 68 | (-) 7570 | 0.030003 | | 6 1 5 1 | 13 14 1 3 | 93 68 | (-) 7597 | 0.025845 | | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.034056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025692 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= 0.619933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535625 14.575084 2 0.619951 16.869713 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -107.486173067700605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9027 % Double Excitation Contribution (+/-): 0.1957 % / 0.9016 % ||T1||/||T2|| : 9.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.909684 | | 6 5 | 2 2 | 98 | | -0.353445 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023155 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023547 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021704 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027605 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2885 % Double Excitation Contribution (+/-): 0.3836 % / 1.3278 % ||T1||/||T2|| : 7.5782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.965719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034414 | | 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031381 | | 6 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030429 | | 5 1 2 5 | 12 6 1 2 | 60 149 | (-) 43476 | 0.030739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026165 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535626 14.575133 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -107.570497354318860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9068 % Double Excitation Contribution (+/-): 0.1950 % / 0.8982 % ||T1||/||T2|| : 9.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 97 | | 0.909737 | | 6 5 | 2 2 | 98 | | -0.353351 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.023051 | | 5 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.023507 | | 5 5 2 1 | 21 21 1 2 | 69 49 | (-) 32085 | -0.021637 | | 5 5 2 1 | 22 21 1 2 | 70 49 | (-) 32086 | 0.027555 | | 2 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020911 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54244 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.858842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6107673077 16.6198238720 2 0.6298934592 17.1402729302 3 0.8541461821 23.2424999317 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.495356341006868 @@ 3 2 -107.476230189459002 @@ 3 3 -107.251977466614903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4665 % Double Excitation Contribution : 5.5335 % ||T1||/||T2|| : 4.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.267044 | | 7 5 | 1 2 | 97 | | 0.913974 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050086 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.069994 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056613 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.065464 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.062206 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194388 Printed all double excitations greater than 0.047047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3251 % Double Excitation Contribution : 5.6749 % ||T1||/||T2|| : 4.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.924744 | | 7 5 | 1 2 | 97 | | -0.251979 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098302 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057879 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049189 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060638 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.048978 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8367 % Double Excitation Contribution : 5.1633 % ||T1||/||T2|| : 4.2857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.955336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.059187 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.072896 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049702 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062383 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.046586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045446 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= 0.854146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610765 16.619771 2 0.629891 17.140196 3 0.854145 23.242471 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.251978529417258 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4665 % Double Excitation Contribution : 5.5335 % ||T1||/||T2|| : 4.1318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.267064 | | 7 5 | 1 2 | 97 | | 0.913968 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.050085 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.069993 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056613 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.065464 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.062205 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.194388 Printed all double excitations greater than 0.047047 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3252 % Double Excitation Contribution : 5.6748 % ||T1||/||T2|| : 4.0770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.924725 | | 7 5 | 1 2 | 97 | | -0.252044 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.098300 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.057878 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.049188 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060637 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.048978 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.060381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194242 Printed all double excitations greater than 0.047644 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8367 % Double Excitation Contribution : 5.1633 % ||T1||/||T2|| : 4.2857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.955336 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | 8991 | 0.059187 | | 1 1 3 1 | 5 26 1 3 | 58 80 | 8906 | -0.072896 | | 7 1 5 1 | 5 26 1 3 | 85 80 | 8933 | -0.049702 | | 7 1 5 1 | 4 26 2 3 | 100 80 | 8948 | -0.062383 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.046586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.194768 Printed all double excitations greater than 0.045446 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= 0.629891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610770 16.619909 2 0.629949 17.141794 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.476174299640064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5410 % Double Excitation Contribution : 5.4590 % ||T1||/||T2|| : 4.1615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.267640 | | 7 5 | 1 2 | 97 | | 0.914247 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049453 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.069006 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056248 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.064806 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.061836 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194464 Printed all double excitations greater than 0.046729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4268 % Double Excitation Contribution : 5.5732 % ||T1||/||T2|| : 4.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.924437 | | 7 5 | 1 2 | 97 | | -0.254898 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.096636 | | 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.056866 | | 7 1 1 5 | 11 6 3 2 | 43 149 | 43459 | 0.048617 | | 7 1 1 5 | 12 6 3 2 | 44 149 | 43460 | -0.060207 | | 5 1 3 5 | 3 6 1 2 | 59 149 | 43475 | 0.048459 | | 5 1 3 5 | 4 6 1 2 | 60 149 | 43476 | -0.059973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.194347 Printed all double excitations greater than 0.047215 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.610773 16.619973 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.495350857055101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5463 % Double Excitation Contribution : 5.4537 % ||T1||/||T2|| : 4.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.267652 | | 7 5 | 1 2 | 97 | | 0.914275 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.049411 | | 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.068941 | | 8 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.056224 | | 5 5 3 1 | 13 21 1 2 | 69 49 | 32085 | 0.064764 | | 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | -0.061811 | | 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.194470 Printed all double excitations greater than 0.046706 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108376 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.847367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5356215424 14.5750035809 2 0.6199427124 16.8694993341 3 0.8435327650 22.9536941631 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -107.570502106298676 @@ 3 2 -107.486180936325923 @@ 3 3 -107.262590883642915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8901 % Double Excitation Contribution (+/-): 0.1979 % / 0.9120 % ||T1||/||T2|| : 9.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.909587 | | 7 5 | 2 2 | 98 | | -0.353748 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023490 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021916 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027762 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023672 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2587 % Double Excitation Contribution (+/-): 0.3906 % / 1.3508 % ||T1||/||T2|| : 7.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.965694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030934 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.030613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3498 % Double Excitation Contribution (+/-): 0.4237 % / 1.2265 % ||T1||/||T2|| : 7.7199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.933459 | | 7 5 | 2 2 | 98 | | 0.235850 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.029183 | | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.030003 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025845 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.034057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025692 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= 0.843533 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535617 14.574884 2 0.619933 16.869239 3 0.843526 22.953499 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -107.262598047815999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8901 % Double Excitation Contribution (+/-): 0.1979 % / 0.9120 % ||T1||/||T2|| : 9.4392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.909587 | | 7 5 | 2 2 | 98 | | -0.353747 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023490 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021916 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027762 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023672 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.024084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2587 % Double Excitation Contribution (+/-): 0.3906 % / 1.3508 % ||T1||/||T2|| : 7.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.965692 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034997 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031870 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030934 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.030613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198251 Printed all double excitations greater than 0.026392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3498 % Double Excitation Contribution (+/-): 0.4237 % / 1.2265 % ||T1||/||T2|| : 7.7199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.933459 | | 7 5 | 2 2 | 98 | | 0.235853 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 27 3 3 | 31 81 | (-) 8991 | -0.029183 | | 1 1 3 1 | 5 26 1 3 | 58 80 | (-) 8906 | 0.030003 | | 7 1 5 1 | 4 26 2 3 | 100 80 | (-) 8948 | 0.025845 | | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.034056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198343 Printed all double excitations greater than 0.025692 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= 0.619933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535625 14.575084 2 0.619951 16.869713 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -107.486173067700349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9027 % Double Excitation Contribution (+/-): 0.1957 % / 0.9016 % ||T1||/||T2|| : 9.4938 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.909684 | | 7 5 | 2 2 | 98 | | -0.353445 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023155 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021704 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027605 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023547 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8697 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2885 % Double Excitation Contribution (+/-): 0.3836 % / 1.3278 % ||T1||/||T2|| : 7.5782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.965719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.034414 | | 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.031381 | | 7 1 1 5 | 12 6 3 2 | 44 149 | (-) 43460 | 0.030739 | | 5 1 3 5 | 4 6 1 2 | 60 149 | (-) 43476 | 0.030429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026165 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.535625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.535626 14.575133 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -107.570497354318832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.5751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9068 % Double Excitation Contribution (+/-): 0.1950 % / 0.8982 % ||T1||/||T2|| : 9.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 97 | | 0.909737 | | 7 5 | 2 2 | 98 | | -0.353351 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.023051 | | 8 5 2 1 | 5 21 1 2 | 53 49 | (-) 32069 | -0.021637 | | 8 5 2 1 | 6 21 1 2 | 54 49 | (-) 32070 | 0.027555 | | 5 5 3 1 | 14 21 1 2 | 70 49 | (-) 32086 | 0.023507 | | 3 5 5 1 | 13 21 2 2 | 112 49 | (-) 32128 | 0.023738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.020911 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49540 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.005479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8634277256 23.4950635786 2 0.8673331817 23.6013364459 3 1.0015047614 27.2523308508 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.242695923088448 @@ 4 2 -107.238790466957482 @@ 4 3 -107.104618887272920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0069 % Double Excitation Contribution : 4.9931 % ||T1||/||T2|| : 4.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.684422 | | 3 2 | 1 1 | 25 | | 0.684422 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.053389 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.045091 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.045091 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.053389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9085 % Double Excitation Contribution : 5.0915 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.684768 | | 3 2 | 1 1 | 25 | | 0.684768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052743 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.052743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8537 % Double Excitation Contribution : 8.1463 % ||T1||/||T2|| : 3.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.954632 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.059846 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.074486 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.102515 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.063376 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.063376 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.059967 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.059967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191681 Printed all double excitations greater than 0.057083 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= 1.001505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863426 23.495021 2 0.867332 23.601293 3 1.001506 27.252365 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.104617616853034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0069 % Double Excitation Contribution : 4.9931 % ||T1||/||T2|| : 4.3621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.684422 | | 3 2 | 1 1 | 25 | | 0.684422 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.053389 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.045091 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.045091 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.053389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194943 Printed all double excitations greater than 0.044691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9085 % Double Excitation Contribution : 5.0915 % ||T1||/||T2|| : 4.3175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.684768 | | 3 2 | 1 1 | 25 | | 0.684768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052743 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.052743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194842 Printed all double excitations greater than 0.045129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8537 % Double Excitation Contribution : 8.1463 % ||T1||/||T2|| : 3.3579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.954632 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 97 97 | 10849 | 0.059846 | | 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.074486 | | 7 6 1 1 | 1 1 3 3 | 33 33 | 27915 | -0.102515 | | 7 6 1 1 | 2 1 3 3 | 34 33 | 27916 | 0.063376 | | 7 6 1 1 | 1 2 3 3 | 33 34 | 28029 | 0.063376 | | 8 1 1 5 | 6 10 3 2 | 22 153 | 48196 | -0.059967 | | 7 1 2 5 | 14 10 1 2 | 38 153 | 48212 | -0.059967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.191681 Printed all double excitations greater than 0.057083 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= 0.867332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863512 23.497349 2 0.867417 23.603622 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.238706469632945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0669 % Double Excitation Contribution : 4.9331 % ||T1||/||T2|| : 4.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.684638 | | 3 2 | 1 1 | 25 | | 0.684638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052801 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.044590 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.044590 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.052801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9712 % Double Excitation Contribution : 5.0288 % ||T1||/||T2|| : 4.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.684996 | | 3 2 | 1 1 | 25 | | 0.684996 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052164 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | 0.052164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194906 Printed all double excitations greater than 0.044850 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.863512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.863511 23.497316 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.242613146489745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.4973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0669 % Double Excitation Contribution : 4.9331 % ||T1||/||T2|| : 4.3899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.684638 | | 3 2 | 1 1 | 25 | | 0.684638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.052801 | | 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.044590 | | 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.044590 | | 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.052801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195005 Printed all double excitations greater than 0.044421 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 99010 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.992362 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8551179862 23.2689440684 2 0.8685598432 23.6347156025 3 0.9904962462 26.9527739137 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.251005662441784 @@ 4 2 -107.237563805485024 @@ 4 3 -107.115627402485742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4112 % Double Excitation Contribution (+/-): 0.3992 % / 1.1896 % ||T1||/||T2|| : 7.8702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.693447 | | 3 2 | 1 1 | 25 | | 0.693447 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027201 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2920 % Double Excitation Contribution (+/-): 0.4142 % / 1.2938 % ||T1||/||T2|| : 7.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.696958 | | 3 2 | 1 1 | 25 | | 0.696958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027591 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.027591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3367 % Double Excitation Contribution (+/-): 0.3241 % / 1.3392 % ||T1||/||T2|| : 7.6891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.981938 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.030415 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.030565 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.026642 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025794 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= 0.990496 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855114 23.268837 2 0.868556 23.634606 3 0.990493 26.952689 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.115630528230113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4112 % Double Excitation Contribution (+/-): 0.3992 % / 1.1896 % ||T1||/||T2|| : 7.8702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.693447 | | 3 2 | 1 1 | 25 | | 0.693447 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027201 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.198405 Printed all double excitations greater than 0.025210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2920 % Double Excitation Contribution (+/-): 0.4142 % / 1.2938 % ||T1||/||T2|| : 7.5860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.696958 | | 3 2 | 1 1 | 25 | | 0.696958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027591 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.027591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.198285 Printed all double excitations greater than 0.026138 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3367 % Double Excitation Contribution (+/-): 0.3241 % / 1.3392 % ||T1||/||T2|| : 7.6891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 17 | | 0.981938 | +-----------------------------------------------------------------------------+ | 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.030415 | | 8 1 1 5 | 6 10 3 2 | 22 153 | (-) 48196 | 0.030565 | | 8 1 1 5 | 8 11 1 2 | 8 154 | (-) 48254 | 0.026642 | | 7 1 2 5 | 14 10 1 2 | 38 153 | (-) 48212 | 0.030565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025794 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= 0.868556 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855169 23.270340 2 0.868633 23.636695 Converged root to diff. -0.000077 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.237491048853187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4300 % Double Excitation Contribution (+/-): 0.3938 % / 1.1762 % ||T1||/||T2|| : 7.9179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.693511 | | 3 2 | 1 1 | 25 | | 0.693511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026932 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.026932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198424 Printed all double excitations greater than 0.025060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3126 % Double Excitation Contribution (+/-): 0.4086 % / 1.2788 % ||T1||/||T2|| : 7.6330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.697033 | | 3 2 | 1 1 | 25 | | 0.697033 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027314 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | -0.027314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198305 Printed all double excitations greater than 0.025980 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855176 23.270520 Converged root to diff. -0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -107.250947731620684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4317 % Double Excitation Contribution (+/-): 0.3933 % / 1.1750 % ||T1||/||T2|| : 7.9224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.693517 | | 3 2 | 1 1 | 25 | | 0.693517 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.026911 | | 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.026911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025046 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 59136 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.714053 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5984228218 16.2839133252 2 0.6346299847 17.2691603454 3 0.7123994077 19.3853739938 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.507700826838857 @@ 5 2 -107.471493663961368 @@ 5 3 -107.393724240984341 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5746 % Double Excitation Contribution : 5.4254 % ||T1||/||T2|| : 4.1752 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.864475 | | 5 1 | 1 3 | 57 | | -0.407928 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059978 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068862 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.109114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194499 Printed all double excitations greater than 0.046585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7767 % Double Excitation Contribution : 6.2233 % ||T1||/||T2|| : 3.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.388309 | | 1 5 | 2 2 | 145 | | -0.355378 | | 5 1 | 1 3 | 57 | | 0.806999 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065282 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.082343 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.054725 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.054725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193677 Printed all double excitations greater than 0.049893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2880 % Double Excitation Contribution : 5.7120 % ||T1||/||T2|| : 4.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.898140 | | 5 1 | 1 3 | 57 | | 0.309339 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.058511 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.058511 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.086493 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.051829 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.068621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194204 Printed all double excitations greater than 0.047800 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= 0.712399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598423 16.283909 2 0.634629 17.269134 3 0.712398 19.385348 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.393725194934618 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5752 % Double Excitation Contribution : 5.4248 % ||T1||/||T2|| : 4.1754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.864481 | | 5 1 | 1 3 | 57 | | -0.407924 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059973 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068860 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.109106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.194500 Printed all double excitations greater than 0.046583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7767 % Double Excitation Contribution : 6.2233 % ||T1||/||T2|| : 3.8819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.388307 | | 1 5 | 2 2 | 145 | | -0.355377 | | 5 1 | 1 3 | 57 | | 0.807000 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.065282 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.082343 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.054725 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.054725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.193677 Printed all double excitations greater than 0.049893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2880 % Double Excitation Contribution : 5.7120 % ||T1||/||T2|| : 4.0629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.898140 | | 5 1 | 1 3 | 57 | | 0.309339 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | 14251 | -0.058511 | | 6 3 2 3 | 9 4 1 1 | 93 100 | 16923 | -0.058511 | | 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.086494 | | 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.051829 | | 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.068621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.194204 Printed all double excitations greater than 0.047800 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= 0.634629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598443 16.284457 2 0.634654 17.269813 Converged root to diff. -0.000025 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.471469677466928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6014 % Double Excitation Contribution : 5.3986 % ||T1||/||T2|| : 4.1861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.864585 | | 5 1 | 1 3 | 57 | | -0.408053 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059799 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068682 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.108677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194526 Printed all double excitations greater than 0.046470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8151 % Double Excitation Contribution : 6.1849 % ||T1||/||T2|| : 3.8947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.388374 | | 1 5 | 2 2 | 145 | | -0.355460 | | 5 1 | 1 3 | 57 | | 0.807169 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.064921 | | 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.081960 | | 5 2 1 2 | 27 4 2 1 | 55 85 | 14335 | -0.054600 | | 5 3 1 3 | 7 5 1 1 | 7 101 | 17007 | -0.054600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193716 Printed all double excitations greater than 0.049739 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.598443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.598452 16.284712 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.507671472733023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6135 % Double Excitation Contribution : 5.3865 % ||T1||/||T2|| : 4.1910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.864649 | | 5 1 | 1 3 | 57 | | -0.408074 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.059711 | | 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.068602 | | 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.108485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.194539 Printed all double excitations greater than 0.046418 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118102 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.706103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5561573078 15.1338101841 2 0.6301134903 17.1462602816 3 0.7045684149 19.1722818394 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -107.549966340867442 @@ 5 2 -107.476010158336422 @@ 5 3 -107.401555233804842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0469 % Double Excitation Contribution (+/-): 0.1931 % / 0.7599 % ||T1||/||T2|| : 10.1943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.839355 | | 5 1 | 1 3 | 57 | | -0.499073 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020858 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1525 % Double Excitation Contribution (+/-): 0.3848 % / 1.4627 % ||T1||/||T2|| : 7.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.476786 | | 1 5 | 2 2 | 145 | | -0.428683 | | 5 1 | 1 3 | 57 | | 0.746316 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037481 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2172 % Double Excitation Contribution (+/-): 0.3713 % / 1.4116 % ||T1||/||T2|| : 7.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.886061 | | 5 1 | 1 3 | 57 | | 0.379822 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.028893 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.028893 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.042971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198209 Printed all double excitations greater than 0.026705 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= 0.704568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556155 15.133759 2 0.630109 17.146150 3 0.704565 19.172182 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -107.401558909539020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0469 % Double Excitation Contribution (+/-): 0.1931 % / 0.7599 % ||T1||/||T2|| : 10.1943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.839355 | | 5 1 | 1 3 | 57 | | -0.499074 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020858 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199045 Printed all double excitations greater than 0.019525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1525 % Double Excitation Contribution (+/-): 0.3848 % / 1.4627 % ||T1||/||T2|| : 7.2889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.476789 | | 1 5 | 2 2 | 145 | | -0.428671 | | 5 1 | 1 3 | 57 | | 0.746321 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037481 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198144 Printed all double excitations greater than 0.027184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2172 % Double Excitation Contribution (+/-): 0.3713 % / 1.4116 % ||T1||/||T2|| : 7.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 145 | | 0.886066 | | 5 1 | 1 3 | 57 | | 0.379812 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 25 3 1 1 | 141 84 | (-) 14251 | -0.028893 | | 6 3 2 3 | 9 4 1 1 | 93 100 | (-) 16923 | -0.028893 | | 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.042971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.198209 Printed all double excitations greater than 0.026704 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= 0.630109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556141 15.133372 2 0.630111 17.146205 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -107.476012174993116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0508 % Double Excitation Contribution (+/-): 0.1923 % / 0.7569 % ||T1||/||T2|| : 10.2154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.839319 | | 5 1 | 1 3 | 57 | | -0.499180 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020822 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199049 Printed all double excitations greater than 0.019485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1633 % Double Excitation Contribution (+/-): 0.3824 % / 1.4543 % ||T1||/||T2|| : 7.3106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.476958 | | 1 5 | 2 2 | 145 | | -0.428645 | | 5 1 | 1 3 | 57 | | 0.746304 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.037270 | | 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198155 Printed all double excitations greater than 0.027105 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556141 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556129 15.133038 Converged root to diff. 0.000012 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -107.549994723706178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0545 % Double Excitation Contribution (+/-): 0.1915 % / 0.7541 % ||T1||/||T2|| : 10.2352 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 144 | | 0.839331 | | 5 1 | 1 3 | 57 | | -0.499204 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.020788 | | 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | -0.020788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019448 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.890606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5892234390 16.0335853851 2 0.6206975334 16.8900390589 3 0.8854280704 24.0937234135 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.516900209646479 @@ 6 2 -107.485426115303000 @@ 6 3 -107.220695578296514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3374 % Double Excitation Contribution : 5.6626 % ||T1||/||T2|| : 4.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.651941 | | 6 1 | 1 3 | 33 | | 0.694557 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.057701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8471 % Double Excitation Contribution : 5.1529 % ||T1||/||T2|| : 4.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.714600 | | 6 1 | 1 3 | 33 | | -0.617981 | | 6 1 | 2 3 | 34 | | 0.217100 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.046237 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050527 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.055630 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.046874 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.048280 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046949 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.053692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3063 % Double Excitation Contribution : 5.6937 % ||T1||/||T2|| : 4.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.955541 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048192 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058850 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.051256 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.082618 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.053637 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.074423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047723 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= 0.885428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589221 16.033518 2 0.620695 16.889966 3 0.885433 24.093852 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.220690847982752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3374 % Double Excitation Contribution : 5.6626 % ||T1||/||T2|| : 4.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.651947 | | 6 1 | 1 3 | 33 | | 0.694552 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.057702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8471 % Double Excitation Contribution : 5.1529 % ||T1||/||T2|| : 4.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.714600 | | 6 1 | 1 3 | 33 | | -0.617982 | | 6 1 | 2 3 | 34 | | 0.217100 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.046237 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050528 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.055629 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.046874 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.048279 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046950 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.053692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3088 % Double Excitation Contribution : 5.6912 % ||T1||/||T2|| : 4.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.955553 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048182 | | 6 1 1 1 | 4 18 1 3 | 4 72 | 27138 | -0.058831 | | 6 1 1 1 | 3 18 2 3 | 19 72 | 27153 | -0.051238 | | 5 1 2 1 | 14 18 1 3 | 62 72 | 27196 | 0.082588 | | 5 1 2 1 | 16 18 1 3 | 64 72 | 27198 | 0.053628 | | 2 1 5 1 | 7 17 1 3 | 91 71 | 27111 | -0.074395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047712 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= 0.620695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589231 16.033790 2 0.620727 16.890850 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.485396303645899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4304 % Double Excitation Contribution : 5.5696 % ||T1||/||T2|| : 4.1176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.652970 | | 6 1 | 1 3 | 33 | | 0.694305 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063255 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9435 % Double Excitation Contribution : 5.0565 % ||T1||/||T2|| : 4.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.714548 | | 6 1 | 1 3 | 33 | | -0.618771 | | 6 1 | 2 3 | 34 | | 0.217231 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | 9551 | -0.045858 | | 6 1 2 2 | 13 12 1 1 | 97 57 | 9617 | 0.050212 | | 1 1 5 2 | 12 11 2 1 | 155 56 | 9505 | -0.055027 | | 1 1 5 2 | 7 22 1 1 | 123 67 | 11343 | -0.046475 | | 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | 0.047373 | | 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.046178 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.052641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044974 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589233 16.033844 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.516890696626447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4399 % Double Excitation Contribution : 5.5601 % ||T1||/||T2|| : 4.1213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.653012 | | 6 1 | 1 3 | 33 | | 0.694334 | +-----------------------------------------------------------------------------+ | 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063179 | | 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.056763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194360 Printed all double excitations greater than 0.047160 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.880757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5549837640 15.1018764338 2 0.6071042489 16.5201469736 3 0.8764769823 23.8501519165 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -107.551139884634438 @@ 6 2 -107.499019399735488 @@ 6 3 -107.229646666383928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7565 % Double Excitation Contribution (+/-): 0.2492 % / 0.9943 % ||T1||/||T2|| : 8.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.276596 | | 6 1 | 1 3 | 33 | | 0.885652 | | 6 1 | 2 3 | 34 | | -0.340842 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027735 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.023085 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4701 % Double Excitation Contribution (+/-): 0.2646 % / 1.2653 % ||T1||/||T2|| : 8.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.944833 | | 6 1 | 1 3 | 33 | | -0.231747 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.029262 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.029415 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.026281 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.043721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.4472 % / 1.3489 % ||T1||/||T2|| : 7.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.880562 | | 6 1 | 2 3 | 34 | | -0.391444 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.038099 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027309 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.029617 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | -0.029163 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.035311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026804 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= 0.876477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554977 15.101697 2 0.607095 16.519909 3 0.876467 23.849891 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -107.229656249985524 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7565 % Double Excitation Contribution (+/-): 0.2492 % / 0.9943 % ||T1||/||T2|| : 8.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.276598 | | 6 1 | 1 3 | 33 | | 0.885653 | | 6 1 | 2 3 | 34 | | -0.340840 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027735 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.023085 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4701 % Double Excitation Contribution (+/-): 0.2646 % / 1.2653 % ||T1||/||T2|| : 8.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.944828 | | 6 1 | 1 3 | 33 | | -0.231765 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.029262 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.029414 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.026281 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.043721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.4472 % / 1.3489 % ||T1||/||T2|| : 7.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 49 | | 0.880563 | | 6 1 | 2 3 | 34 | | -0.391448 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | 0.038098 | | 6 1 1 1 | 4 18 1 3 | 4 72 | (-) 27138 | 0.027309 | | 5 1 2 1 | 14 18 1 3 | 62 72 | (-) 27196 | -0.029617 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (+) 27111 | -0.029163 | | 2 1 5 1 | 7 17 1 3 | 91 71 | (-) 27111 | 0.035311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026804 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= 0.607095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554982 15.101818 2 0.607089 16.519745 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -107.499034181570607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7756 % Double Excitation Contribution (+/-): 0.2453 % / 0.9791 % ||T1||/||T2|| : 8.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.277479 | | 6 1 | 1 3 | 33 | | 0.885623 | | 6 1 | 2 3 | 34 | | -0.340485 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027547 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.022938 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4988 % Double Excitation Contribution (+/-): 0.2600 % / 1.2412 % ||T1||/||T2|| : 8.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.944495 | | 6 1 | 1 3 | 33 | | -0.233392 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 12 2 1 | 31 57 | (-) 9551 | -0.029033 | | 1 1 5 2 | 7 22 1 1 | 123 67 | (-) 11343 | -0.029172 | | 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.025834 | | 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024505 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554983 15.101848 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -107.551140931741443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7784 % Double Excitation Contribution (+/-): 0.2447 % / 0.9770 % ||T1||/||T2|| : 8.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 100 | | 0.277477 | | 6 1 | 1 3 | 33 | | 0.885658 | | 6 1 | 2 3 | 34 | | -0.340445 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 19 23 1 1 | 19 68 | (-) 11409 | -0.027522 | | 6 1 2 2 | 13 12 1 1 | 97 57 | (-) 9617 | -0.022916 | | 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.027160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022105 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54236 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.890606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5892234390 16.0335853851 2 0.6206975334 16.8900390589 3 0.8854280704 24.0937234135 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.516900209646337 @@ 7 2 -107.485426115302843 @@ 7 3 -107.220695578296599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3374 % Double Excitation Contribution : 5.6626 % ||T1||/||T2|| : 4.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.651941 | | 7 1 | 1 3 | 33 | | 0.694557 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.057701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8471 % Double Excitation Contribution : 5.1529 % ||T1||/||T2|| : 4.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.714600 | | 7 1 | 1 3 | 33 | | -0.617981 | | 7 1 | 2 3 | 34 | | 0.217100 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.046874 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.055630 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050527 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.046237 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.048280 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046949 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.053692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3063 % Double Excitation Contribution : 5.6937 % ||T1||/||T2|| : 4.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.955541 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048192 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.082618 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.053637 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.074423 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.051256 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194223 Printed all double excitations greater than 0.047723 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= 0.885428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589221 16.033518 2 0.620695 16.889966 3 0.885433 24.093852 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.220690847982908 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3374 % Double Excitation Contribution : 5.6626 % ||T1||/||T2|| : 4.0816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.651947 | | 7 1 | 1 3 | 33 | | 0.694552 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063968 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.057702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.194255 Printed all double excitations greater than 0.047592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8471 % Double Excitation Contribution : 5.1529 % ||T1||/||T2|| : 4.2903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.714600 | | 7 1 | 1 3 | 33 | | -0.617982 | | 7 1 | 2 3 | 34 | | 0.217100 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.046874 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.055629 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050528 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.046237 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.048279 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046950 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.053692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.194779 Printed all double excitations greater than 0.045400 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3088 % Double Excitation Contribution : 5.6912 % ||T1||/||T2|| : 4.0707 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.955553 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 23 8 3 3 | 79 38 | 6369 | 0.048182 | | 7 2 1 2 | 14 3 2 1 | 30 84 | 36512 | 0.082588 | | 7 2 1 2 | 16 3 2 1 | 32 84 | 36514 | 0.053628 | | 5 2 3 2 | 3 2 1 1 | 59 83 | 36427 | -0.074395 | | 3 2 5 2 | 2 2 1 1 | 86 83 | 36454 | -0.051238 | | 3 2 5 2 | 2 2 2 1 | 101 83 | 36469 | -0.058831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.194225 Printed all double excitations greater than 0.047712 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= 0.620695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589231 16.033790 2 0.620727 16.890850 Converged root to diff. -0.000033 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.485396303645729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4304 % Double Excitation Contribution : 5.5696 % ||T1||/||T2|| : 4.1176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.652970 | | 7 1 | 1 3 | 33 | | 0.694305 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063255 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194351 Printed all double excitations greater than 0.047200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9435 % Double Excitation Contribution : 5.0565 % ||T1||/||T2|| : 4.3332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.714548 | | 7 1 | 1 3 | 33 | | -0.618771 | | 7 1 | 2 3 | 34 | | 0.217231 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | 9551 | -0.046475 | | 5 1 1 3 | 21 14 3 1 | 77 67 | 11297 | -0.055027 | | 5 1 1 3 | 19 15 1 1 | 19 68 | 11409 | 0.050212 | | 1 1 5 3 | 7 14 1 1 | 123 67 | 11343 | -0.045858 | | 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.047373 | | 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.046178 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.052641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044974 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589233 16.033844 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.516890696626305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4399 % Double Excitation Contribution : 5.5601 % ||T1||/||T2|| : 4.1213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.653012 | | 7 1 | 1 3 | 33 | | 0.694334 | +-----------------------------------------------------------------------------+ | 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.063179 | | 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.056763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.194360 Printed all double excitations greater than 0.047160 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108358 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.880757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5549837640 15.1018764338 2 0.6071042489 16.5201469736 3 0.8764769823 23.8501519165 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -107.551139884634395 @@ 7 2 -107.499019399735232 @@ 7 3 -107.229646666383829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7565 % Double Excitation Contribution (+/-): 0.2492 % / 0.9943 % ||T1||/||T2|| : 8.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.276596 | | 7 1 | 1 3 | 33 | | 0.885652 | | 7 1 | 2 3 | 34 | | -0.340842 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.023085 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027735 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4701 % Double Excitation Contribution (+/-): 0.2646 % / 1.2653 % ||T1||/||T2|| : 8.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.944833 | | 7 1 | 1 3 | 33 | | -0.231747 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.029415 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.029262 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.026281 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.043721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.4472 % / 1.3489 % ||T1||/||T2|| : 7.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.880562 | | 7 1 | 2 3 | 34 | | -0.391444 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.038099 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.029617 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | -0.029163 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.035311 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026804 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= 0.876477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554977 15.101697 2 0.607095 16.519909 3 0.876467 23.849891 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -107.229656249985368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7565 % Double Excitation Contribution (+/-): 0.2492 % / 0.9943 % ||T1||/||T2|| : 8.9118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.276598 | | 7 1 | 1 3 | 33 | | 0.885653 | | 7 1 | 2 3 | 34 | | -0.340840 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.023085 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027735 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198753 Printed all double excitations greater than 0.022302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4701 % Double Excitation Contribution (+/-): 0.2646 % / 1.2653 % ||T1||/||T2|| : 8.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.944828 | | 7 1 | 1 3 | 33 | | -0.231765 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.029414 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.029262 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.026281 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.043721 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198464 Printed all double excitations greater than 0.024738 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2038 % Double Excitation Contribution (+/-): 0.4472 % / 1.3489 % ||T1||/||T2|| : 7.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 57 | | 0.880563 | | 7 1 | 2 3 | 34 | | -0.391448 | +-----------------------------------------------------------------------------+ | 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.038098 | | 7 2 1 2 | 14 3 2 1 | 30 84 | (-) 36512 | -0.029617 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (+) 36427 | -0.029163 | | 5 2 3 2 | 3 2 1 1 | 59 83 | (-) 36427 | 0.035311 | | 3 2 5 2 | 2 2 2 1 | 101 83 | (-) 36469 | 0.027309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198196 Printed all double excitations greater than 0.026804 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= 0.607095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554982 15.101818 2 0.607089 16.519745 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -107.499034181570352 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7756 % Double Excitation Contribution (+/-): 0.2453 % / 0.9791 % ||T1||/||T2|| : 8.9817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.277479 | | 7 1 | 1 3 | 33 | | 0.885623 | | 7 1 | 2 3 | 34 | | -0.340485 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.022938 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027547 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4988 % Double Excitation Contribution (+/-): 0.2600 % / 1.2412 % ||T1||/||T2|| : 8.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.944495 | | 7 1 | 1 3 | 33 | | -0.233392 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 4 2 1 | 31 57 | (-) 9551 | -0.029172 | | 1 1 5 3 | 7 14 1 1 | 123 67 | (-) 11343 | -0.029033 | | 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.025834 | | 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198493 Printed all double excitations greater than 0.024505 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.554982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.554983 15.101848 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -107.551140931741415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7784 % Double Excitation Contribution (+/-): 0.2447 % / 0.9770 % ||T1||/||T2|| : 8.9922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 100 | | 0.277477 | | 7 1 | 1 3 | 33 | | 0.885658 | | 7 1 | 2 3 | 34 | | -0.340445 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 19 15 1 1 | 19 68 | (-) 11409 | -0.022916 | | 6 1 2 3 | 13 4 1 1 | 97 57 | (-) 9617 | -0.027522 | | 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.027160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198775 Printed all double excitations greater than 0.022105 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 49532 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.984675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8219055068 22.3651865298 2 0.8226978282 22.3867466910 3 0.9835404082 26.7634959322 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.284218141880771 @@ 8 2 -107.283425820512477 @@ 8 3 -107.122583240530602 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4684 % Double Excitation Contribution : 3.5316 % ||T1||/||T2|| : 5.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.645212 | | 6 3 | 2 1 | 42 | | 0.252184 | | 7 2 | 1 1 | 25 | | 0.645212 | | 7 2 | 2 1 | 26 | | -0.252184 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009467 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008122 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008732 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011660 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007745 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009738 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007745 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008947 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008122 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008732 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011660 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009738 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007745 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007745 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008947 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009467 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014968 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014233 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014968 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014233 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007961 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007961 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017550 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017202 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009495 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017864 | | 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007722 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015209 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015209 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010091 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010091 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008668 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007657 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014191 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010850 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014191 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010850 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008661 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008661 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008656 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007805 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014968 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014233 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014968 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014233 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007961 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007961 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015209 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017550 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010091 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017202 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009495 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017864 | | 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007722 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015209 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010091 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014191 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010850 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008661 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008668 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007657 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014191 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010850 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008661 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008656 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007805 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008122 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008871 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008732 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026676 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014789 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015107 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007745 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.033362 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019517 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011660 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016499 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018950 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011638 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007586 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030653 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011115 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023602 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008947 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013518 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032971 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019924 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015612 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007745 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010274 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008122 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008871 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008732 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032971 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019924 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015612 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007745 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010274 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.033362 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019517 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011660 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016499 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018950 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011638 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007586 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030653 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011115 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023602 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008947 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026676 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014789 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015107 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007745 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.007517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2322 % Double Excitation Contribution : 4.7678 % ||T1||/||T2|| : 4.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.646992 | | 6 3 | 2 1 | 42 | | -0.235689 | | 7 2 | 1 1 | 25 | | 0.646992 | | 7 2 | 2 1 | 26 | | -0.235689 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055591 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195174 Printed all double excitations greater than 0.043671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3367 % Double Excitation Contribution : 5.6633 % ||T1||/||T2|| : 4.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.967657 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.057679 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.057679 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.055671 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194254 Printed all double excitations greater than 0.047595 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= 0.983540 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821905 22.365179 2 0.822698 22.386753 3 0.983540 26.763497 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.122583211863557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4684 % Double Excitation Contribution : 3.5316 % ||T1||/||T2|| : 5.2264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.645212 | | 6 3 | 2 1 | 42 | | 0.252184 | | 7 2 | 1 1 | 25 | | 0.645212 | | 7 2 | 2 1 | 26 | | -0.252184 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009467 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008122 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008732 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011660 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007745 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009738 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007745 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008947 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008122 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008732 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011660 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009738 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007745 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007745 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008947 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009467 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014968 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014233 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014968 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014233 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007961 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007961 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017550 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017202 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009495 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017864 | | 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007722 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015209 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015209 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010091 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010091 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008668 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007657 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014191 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010850 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014191 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010850 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008661 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008661 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008656 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007805 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014968 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014233 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014968 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014233 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007961 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007961 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015209 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017550 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010091 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017202 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009495 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017864 | | 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007722 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015209 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010091 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014191 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010850 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008661 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008668 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007657 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014191 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010850 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008661 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008656 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007805 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008122 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008871 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008732 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026676 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014789 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015107 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007745 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.033362 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019517 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011660 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016499 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018950 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011638 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007586 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030653 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011115 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023602 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008947 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013518 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032971 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019924 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015612 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007745 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010274 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008122 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008871 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008732 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032971 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019924 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015612 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007745 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010274 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.033362 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019517 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011660 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016499 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018950 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011638 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007586 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030653 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011115 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023602 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008947 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026676 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014789 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015107 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007745 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196437 Printed all double excitations greater than 0.007517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2322 % Double Excitation Contribution : 4.7678 % ||T1||/||T2|| : 4.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.646992 | | 6 3 | 2 1 | 42 | | -0.235689 | | 7 2 | 1 1 | 25 | | 0.646992 | | 7 2 | 2 1 | 26 | | -0.235689 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.055591 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.055591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195174 Printed all double excitations greater than 0.043671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3367 % Double Excitation Contribution : 5.6633 % ||T1||/||T2|| : 4.0814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.967657 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.057679 | | 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | -0.057679 | | 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.055671 | | 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.063382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.194254 Printed all double excitations greater than 0.047595 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= 0.822698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821975 22.367072 2 0.822833 22.390436 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= 0.822833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821975 22.367072 2 0.822833 22.390435 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.283290261795329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5015 % Double Excitation Contribution : 3.4985 % ||T1||/||T2|| : 5.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.645346 | | 6 3 | 2 1 | 42 | | 0.252169 | | 7 2 | 1 1 | 25 | | 0.645346 | | 7 2 | 2 1 | 26 | | -0.252169 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009444 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008100 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008724 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011605 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007740 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009706 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007740 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008922 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008100 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008724 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011605 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009706 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007740 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007740 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008922 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009444 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014923 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014224 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014923 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014224 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007951 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007951 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017438 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017064 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009442 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017820 | | 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007712 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015140 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015140 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010064 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010064 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008611 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007613 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014142 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010826 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014142 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010826 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008651 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008651 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008621 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007799 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014923 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014224 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014923 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014224 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007951 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007951 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015140 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017438 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010064 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017064 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009442 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017820 | | 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007712 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015140 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010064 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014142 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010826 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008651 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008611 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007613 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014142 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010826 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008651 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008621 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007799 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008100 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008845 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008724 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026395 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014739 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015055 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007740 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032922 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019282 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011605 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016418 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018882 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011622 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007581 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030255 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011034 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023492 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008922 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013508 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032669 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019860 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015567 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007740 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010273 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008100 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008845 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008724 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032669 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019860 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015567 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007740 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010273 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032922 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019282 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011605 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016418 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018882 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011622 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007581 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030255 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011034 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023492 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008922 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026395 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014739 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015055 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007740 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.007482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2884 % Double Excitation Contribution : 4.7116 % ||T1||/||T2|| : 4.4972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.647213 | | 6 3 | 2 1 | 42 | | -0.235683 | | 7 2 | 1 1 | 25 | | 0.647213 | | 7 2 | 2 1 | 26 | | -0.235683 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054921 | | 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.195232 Printed all double excitations greater than 0.043412 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.821975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821975 22.367069 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.284148974533593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5015 % Double Excitation Contribution : 3.4985 % ||T1||/||T2|| : 5.2520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | -0.645346 | | 6 3 | 2 1 | 42 | | 0.252169 | | 7 2 | 1 1 | 25 | | 0.645346 | | 7 2 | 2 1 | 26 | | -0.252169 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 13 12 2 1 | 41 36 | 5991 | 0.009444 | | 7 3 3 2 | 9 11 1 1 | 109 35 | 5889 | -0.008100 | | 7 3 3 2 | 10 11 1 1 | 110 35 | 5890 | -0.008724 | | 1 3 5 2 | 1 11 1 1 | 117 35 | 5897 | -0.011605 | | 1 3 5 2 | 12 11 1 1 | 128 35 | 5908 | -0.007740 | | 1 3 5 2 | 25 11 1 1 | 141 35 | 5921 | -0.009706 | | 1 3 5 2 | 27 11 1 1 | 143 35 | 5923 | -0.007740 | | 1 3 5 2 | 20 11 2 1 | 163 35 | 5943 | -0.008922 | | 5 2 1 3 | 11 3 2 1 | 39 42 | 7009 | 0.008100 | | 5 2 1 3 | 12 3 2 1 | 40 42 | 7010 | 0.008724 | | 5 2 1 3 | 19 3 2 1 | 47 42 | 7017 | 0.011605 | | 5 2 1 3 | 28 3 2 1 | 56 42 | 7026 | 0.009706 | | 5 2 1 3 | 2 3 3 1 | 58 42 | 7028 | 0.007740 | | 5 2 1 3 | 17 3 3 1 | 73 42 | 7043 | 0.007740 | | 6 2 2 3 | 9 3 1 1 | 93 42 | 7063 | 0.008922 | | 1 2 5 3 | 10 3 1 1 | 126 42 | 7096 | -0.009444 | | 6 3 1 1 | 14 2 1 2 | 14 17 | 13738 | -0.014923 | | 6 3 1 1 | 15 2 1 2 | 15 17 | 13739 | -0.014224 | | 6 3 1 1 | 8 2 2 2 | 24 17 | 13748 | -0.014923 | | 6 3 1 1 | 12 2 2 2 | 28 17 | 13752 | -0.014224 | | 6 3 1 1 | 12 3 1 2 | 12 18 | 13850 | 0.007951 | | 6 3 1 1 | 6 3 2 2 | 22 18 | 13860 | 0.007951 | | 6 3 1 1 | 2 3 3 3 | 34 33 | 15582 | 0.017438 | | 6 3 1 1 | 15 4 2 3 | 31 34 | 15693 | -0.017064 | | 5 3 2 1 | 17 2 1 2 | 65 17 | 13789 | -0.009442 | | 5 3 2 1 | 18 2 1 2 | 66 17 | 13790 | 0.017820 | | 5 3 2 1 | 19 2 1 2 | 67 17 | 13791 | -0.007712 | | 2 3 5 1 | 12 2 1 3 | 96 32 | 15530 | -0.015140 | | 2 3 5 1 | 7 2 2 3 | 106 32 | 15540 | -0.015140 | | 2 3 5 1 | 10 3 1 3 | 94 33 | 15642 | 0.010064 | | 2 3 5 1 | 5 3 2 3 | 104 33 | 15652 | 0.010064 | | 6 4 1 2 | 1 4 1 1 | 1 49 | 17373 | 0.008611 | | 2 4 5 2 | 14 4 2 1 | 113 49 | 17485 | 0.007613 | | 2 4 5 2 | 10 6 2 1 | 109 51 | 17709 | 0.014142 | | 2 4 5 2 | 11 6 2 1 | 110 51 | 17710 | -0.010826 | | 5 1 2 3 | 11 23 1 1 | 59 76 | 20509 | 0.014142 | | 5 1 2 3 | 12 23 1 1 | 60 76 | 20510 | -0.010826 | | 5 1 2 3 | 9 24 1 1 | 57 77 | 20621 | 0.008651 | | 2 1 5 3 | 2 2 2 1 | 101 55 | 18157 | -0.008651 | | 6 7 1 5 | 11 4 1 2 | 11 100 | 23197 | -0.008621 | | 6 7 1 5 | 5 7 1 2 | 5 103 | 23533 | -0.007799 | | 7 2 1 1 | 16 2 1 2 | 16 17 | 26508 | -0.014923 | | 7 2 1 1 | 4 2 2 2 | 20 17 | 26512 | -0.014224 | | 7 2 1 1 | 9 2 3 2 | 41 17 | 26533 | 0.014923 | | 7 2 1 1 | 10 2 3 2 | 42 17 | 26534 | 0.014224 | | 7 2 1 1 | 14 3 1 2 | 14 18 | 26620 | 0.007951 | | 7 2 1 1 | 7 3 3 2 | 39 18 | 26645 | -0.007951 | | 7 2 1 1 | 9 3 1 3 | 9 33 | 28325 | 0.015140 | | 7 2 1 1 | 2 3 3 3 | 34 33 | 28350 | -0.017438 | | 7 2 1 1 | 7 4 1 3 | 7 34 | 28437 | -0.010064 | | 7 2 1 1 | 15 4 2 3 | 31 34 | 28461 | 0.017064 | | 5 2 3 1 | 9 2 1 2 | 65 17 | 26557 | 0.009442 | | 5 2 3 1 | 10 2 1 2 | 66 17 | 26558 | -0.017820 | | 5 2 3 1 | 11 2 1 2 | 67 17 | 26559 | 0.007712 | | 3 2 5 1 | 14 2 1 3 | 98 32 | 28300 | -0.015140 | | 3 2 5 1 | 12 3 1 3 | 96 33 | 28412 | 0.010064 | | 7 1 1 2 | 1 4 1 1 | 1 49 | 30141 | -0.014142 | | 7 1 1 2 | 2 4 1 1 | 2 49 | 30142 | 0.010826 | | 3 1 5 2 | 14 4 2 1 | 113 49 | 30253 | -0.008651 | | 3 1 5 2 | 15 11 1 1 | 99 56 | 31037 | -0.008611 | | 3 1 5 2 | 13 12 1 1 | 97 57 | 31149 | -0.007613 | | 3 1 5 2 | 9 14 1 1 | 93 59 | 31373 | 0.014142 | | 3 1 5 2 | 10 14 1 1 | 94 59 | 31374 | -0.010826 | | 3 1 5 2 | 1 18 1 1 | 85 63 | 31821 | -0.008651 | | 7 6 1 5 | 11 4 1 2 | 11 100 | 35965 | 0.008621 | | 7 6 1 5 | 5 7 1 2 | 5 103 | 36301 | 0.007799 | | 8 1 1 1 | 6 3 1 3 | 6 57 | 41474 | -0.008100 | | 8 1 1 1 | 7 3 1 3 | 7 57 | 41475 | -0.008845 | | 8 1 1 1 | 2 3 2 3 | 10 57 | 41478 | -0.008724 | | 8 1 1 1 | 1 4 1 3 | 1 58 | 41541 | -0.026395 | | 8 1 1 1 | 2 4 1 3 | 2 58 | 41542 | 0.014739 | | 8 1 1 1 | 3 4 1 3 | 3 58 | 41543 | 0.015055 | | 8 1 1 1 | 4 4 1 3 | 4 58 | 41544 | 0.007740 | | 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.032922 | | 7 1 2 1 | 8 3 1 3 | 32 57 | 41500 | -0.019282 | | 7 1 2 1 | 9 3 1 3 | 33 57 | 41501 | -0.011605 | | 7 1 2 1 | 10 3 1 3 | 34 57 | 41502 | 0.016418 | | 7 1 2 1 | 11 3 1 3 | 35 57 | 41503 | 0.018882 | | 7 1 2 1 | 12 3 1 3 | 36 57 | 41504 | -0.011622 | | 7 1 2 1 | 14 3 1 3 | 38 57 | 41506 | 0.007581 | | 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | 0.030255 | | 6 1 3 1 | 5 4 1 3 | 45 58 | 41585 | 0.011034 | | 6 1 3 1 | 6 4 1 3 | 46 58 | 41586 | 0.023492 | | 6 1 3 1 | 7 4 1 3 | 47 58 | 41587 | 0.008922 | | 6 1 3 1 | 9 4 1 3 | 49 58 | 41589 | 0.013508 | | 4 1 5 1 | 2 3 1 3 | 58 57 | 41526 | -0.032669 | | 4 1 5 1 | 3 3 1 3 | 59 57 | 41527 | 0.019860 | | 4 1 5 1 | 4 3 1 3 | 60 57 | 41528 | 0.015567 | | 4 1 5 1 | 5 3 1 3 | 61 57 | 41529 | -0.007740 | | 4 1 5 1 | 6 3 1 3 | 62 57 | 41530 | 0.010273 | | 8 2 1 2 | 6 13 2 1 | 14 94 | 44146 | -0.008100 | | 8 2 1 2 | 7 13 2 1 | 15 94 | 44147 | 0.008845 | | 8 2 1 2 | 2 13 3 1 | 18 94 | 44150 | -0.008724 | | 8 2 1 2 | 1 14 2 1 | 9 95 | 44213 | 0.032669 | | 8 2 1 2 | 2 14 2 1 | 10 95 | 44214 | -0.019860 | | 8 2 1 2 | 3 14 2 1 | 11 95 | 44215 | -0.015567 | | 8 2 1 2 | 4 14 2 1 | 12 95 | 44216 | 0.007740 | | 8 2 1 2 | 5 14 2 1 | 13 95 | 44217 | -0.010273 | | 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | 0.032922 | | 7 2 2 2 | 16 13 1 1 | 40 94 | 44172 | 0.019282 | | 6 2 3 2 | 1 13 1 1 | 41 94 | 44173 | -0.011605 | | 6 2 3 2 | 2 13 1 1 | 42 94 | 44174 | -0.016418 | | 6 2 3 2 | 3 13 1 1 | 43 94 | 44175 | -0.018882 | | 6 2 3 2 | 4 13 1 1 | 44 94 | 44176 | 0.011622 | | 6 2 3 2 | 6 13 1 1 | 46 94 | 44178 | -0.007581 | | 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | -0.030255 | | 6 2 3 2 | 13 14 1 1 | 53 95 | 44257 | -0.011034 | | 6 2 3 2 | 14 14 1 1 | 54 95 | 44258 | -0.023492 | | 6 2 3 2 | 15 14 1 1 | 55 95 | 44259 | 0.008922 | | 4 2 5 2 | 2 13 2 1 | 66 94 | 44198 | 0.026395 | | 4 2 5 2 | 3 13 2 1 | 67 94 | 44199 | -0.014739 | | 4 2 5 2 | 4 13 2 1 | 68 94 | 44200 | -0.015055 | | 4 2 5 2 | 5 13 2 1 | 69 94 | 44201 | -0.007740 | | 4 2 5 2 | 1 14 1 1 | 57 95 | 44261 | -0.013508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.196470 Printed all double excitations greater than 0.007482 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 98992 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.972920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7956297878 21.6501878449 2 0.8180164049 22.2593586842 3 0.9713959480 26.4330283611 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -107.310493860872924 @@ 8 2 -107.288107243765296 @@ 8 3 -107.134727700679079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0178 % Double Excitation Contribution (+/-): 0.2335 % / 0.7488 % ||T1||/||T2|| : 10.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.633264 | | 6 3 | 2 1 | 42 | | -0.287470 | | 7 2 | 1 1 | 25 | | 0.633264 | | 7 2 | 2 1 | 26 | | -0.287470 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009422 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007932 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007264 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007079 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005085 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006105 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004123 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008820 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006264 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004875 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008768 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006686 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004305 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010053 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004026 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008693 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004419 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004486 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006525 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004945 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004148 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004025 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005085 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006105 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007264 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007079 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004123 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006686 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008820 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004305 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006264 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004875 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008768 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006525 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004945 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004148 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010053 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004026 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008693 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004419 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004486 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004025 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004158 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005100 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004324 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004314 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012755 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007195 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007208 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012740 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015493 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006270 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009309 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005813 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005471 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007926 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007553 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008916 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005625 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014385 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005291 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011195 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004624 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006530 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015493 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008738 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007750 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004158 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005100 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004324 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004314 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015493 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008738 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007750 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012740 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015493 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006270 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009309 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005813 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005471 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007926 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007553 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008916 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005625 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014385 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005291 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011195 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004624 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009422 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012755 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007195 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007932 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007208 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.003964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4906 % Double Excitation Contribution (+/-): 0.2851 % / 1.2243 % ||T1||/||T2|| : 8.0779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.650388 | | 6 3 | 2 1 | 42 | | -0.258471 | | 7 2 | 1 1 | 25 | | -0.650388 | | 7 2 | 2 1 | 26 | | 0.258471 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.029095 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1262 % Double Excitation Contribution (+/-): 0.2058 % / 1.6680 % ||T1||/||T2|| : 7.2365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.978859 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.029613 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.029613 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.033600 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033600 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.033170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027377 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= 0.971396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795628 21.650139 2 0.818015 22.259317 3 0.971394 26.432980 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.134729482373658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0178 % Double Excitation Contribution (+/-): 0.2335 % / 0.7488 % ||T1||/||T2|| : 10.0403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.633264 | | 6 3 | 2 1 | 42 | | -0.287470 | | 7 2 | 1 1 | 25 | | 0.633264 | | 7 2 | 2 1 | 26 | | -0.287470 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009422 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007932 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007264 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007079 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005085 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006105 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004123 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008820 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006264 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004875 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008768 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006686 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004305 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.010053 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004026 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008693 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004419 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004486 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006525 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004945 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004148 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004025 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005085 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006105 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007264 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007079 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004123 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006686 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008820 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004305 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006264 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004875 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008768 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006525 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004945 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004148 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.010053 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004026 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008693 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004419 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004486 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004025 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004158 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005100 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004324 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004314 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012755 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007195 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007208 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012740 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015493 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006270 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009309 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005813 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005471 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007926 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007553 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008916 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005625 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014385 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005291 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011195 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004624 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006530 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015493 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008738 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007750 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004158 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005100 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004324 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004314 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015493 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008738 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007750 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012740 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015493 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006270 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009309 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005813 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005471 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007926 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007553 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008916 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005625 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014385 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005291 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011195 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004624 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009422 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012755 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007195 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007932 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007208 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199015 Printed all double excitations greater than 0.003964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4906 % Double Excitation Contribution (+/-): 0.2851 % / 1.2243 % ||T1||/||T2|| : 8.0779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.650388 | | 6 3 | 2 1 | 42 | | -0.258471 | | 7 2 | 1 1 | 25 | | -0.650388 | | 7 2 | 2 1 | 26 | | 0.258471 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.029095 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.029095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198485 Printed all double excitations greater than 0.024571 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1262 % Double Excitation Contribution (+/-): 0.2058 % / 1.6680 % ||T1||/||T2|| : 7.2365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 65 | | 0.978859 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 17 12 1 1 | 17 36 | (-) 5967 | -0.029613 | | 1 2 5 3 | 1 3 1 1 | 117 42 | (-) 7087 | -0.029613 | | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.033600 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | -0.033600 | | 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.033170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198117 Printed all double excitations greater than 0.027377 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= 0.818015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795653 21.650811 2 0.818155 22.263123 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= 0.818155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795653 21.650815 2 0.818155 22.263126 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -107.287968801882172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0274 % Double Excitation Contribution (+/-): 0.2305 % / 0.7420 % ||T1||/||T2|| : 10.0905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.633313 | | 6 3 | 2 1 | 42 | | -0.287423 | | 7 2 | 1 1 | 25 | | 0.633313 | | 7 2 | 2 1 | 26 | | -0.287423 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009318 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007907 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007243 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007074 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005067 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006100 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008769 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006213 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004851 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008747 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006654 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004292 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.009907 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004009 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008651 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004400 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004485 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006501 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004933 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004142 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004010 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005067 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006100 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007243 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007074 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006654 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008769 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004292 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006213 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004851 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008747 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006501 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004933 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004142 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009907 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004009 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008651 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004400 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004485 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004010 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004147 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005086 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004314 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004310 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012631 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007172 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007187 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012551 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015305 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006186 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009201 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005785 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005444 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007890 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007524 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008888 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005617 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014208 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005253 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011147 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004609 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006525 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015360 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008712 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007730 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004147 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005086 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004314 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004310 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015360 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008712 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007730 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012551 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015305 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006186 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009201 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005785 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005444 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007890 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007524 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008888 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005617 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014208 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005253 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011147 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004609 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009318 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012631 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007172 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007907 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007187 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.003945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5088 % Double Excitation Contribution (+/-): 0.2814 % / 1.2098 % ||T1||/||T2|| : 8.1278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.650482 | | 6 3 | 2 1 | 42 | | -0.258412 | | 7 2 | 1 1 | 25 | | -0.650482 | | 7 2 | 2 1 | 26 | | 0.258412 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.028750 | | 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.028750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024423 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.795653 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.795659 21.650985 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -107.310464575270416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.6510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0286 % Double Excitation Contribution (+/-): 0.2302 % / 0.7412 % ||T1||/||T2|| : 10.0967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 41 | | 0.633321 | | 6 3 | 2 1 | 42 | | -0.287413 | | 7 2 | 1 1 | 25 | | 0.633321 | | 7 2 | 2 1 | 26 | | -0.287413 | +-----------------------------------------------------------------------------+ | 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.009305 | | 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.007900 | | 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007239 | | 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007073 | | 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | -0.005064 | | 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.006099 | | 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004116 | | 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | 0.008764 | | 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.006209 | | 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004849 | | 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | 0.008745 | | 2 3 5 1 | 12 2 1 3 | 96 32 | (-) 15530 | -0.006651 | | 2 3 5 1 | 10 3 1 3 | 94 33 | (-) 15642 | 0.004291 | | 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.009895 | | 6 4 1 2 | 2 4 1 1 | 2 49 | (-) 17374 | -0.004008 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.008645 | | 2 4 5 2 | 12 5 2 1 | 111 50 | (-) 17597 | 0.004399 | | 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.004484 | | 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.006498 | | 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | -0.004932 | | 5 1 2 3 | 9 24 1 1 | 57 77 | (-) 20621 | 0.004142 | | 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | -0.004008 | | 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005064 | | 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.006099 | | 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007239 | | 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.007073 | | 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | 0.004116 | | 7 2 1 1 | 9 3 1 3 | 9 33 | (-) 28325 | -0.006651 | | 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.008764 | | 7 2 1 1 | 7 4 1 3 | 7 34 | (-) 28437 | 0.004291 | | 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | -0.006209 | | 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004849 | | 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.008745 | | 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.006498 | | 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004932 | | 3 1 5 2 | 14 4 2 1 | 113 49 | (-) 30253 | 0.004142 | | 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.009895 | | 3 1 5 2 | 1 11 2 1 | 100 56 | (-) 31038 | -0.004008 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.008645 | | 3 1 5 2 | 11 13 1 1 | 95 58 | (-) 31261 | 0.004399 | | 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | -0.004484 | | 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.004008 | | 8 1 1 1 | 6 3 1 3 | 6 57 | (-) 41474 | 0.004146 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (+) 41475 | -0.005081 | | 8 1 1 1 | 7 3 1 3 | 7 57 | (-) 41475 | 0.004310 | | 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004309 | | 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.012614 | | 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.007167 | | 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.007182 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.012534 | | 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.015287 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.006178 | | 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.009191 | | 7 1 2 1 | 9 3 1 3 | 33 57 | (-) 41501 | 0.005783 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.005439 | | 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.007884 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (+) 41503 | 0.007519 | | 7 1 2 1 | 11 3 1 3 | 35 57 | (-) 41503 | -0.008883 | | 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.005616 | | 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.014193 | | 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.005248 | | 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.011141 | | 6 1 3 1 | 7 4 1 3 | 47 58 | (-) 41587 | -0.004607 | | 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.006524 | | 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.015342 | | 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.008707 | | 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.007725 | | 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.004582 | | 8 2 1 2 | 6 13 2 1 | 14 94 | (-) 44146 | -0.004146 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (+) 44147 | -0.005081 | | 8 2 1 2 | 7 13 2 1 | 15 94 | (-) 44147 | 0.004310 | | 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004309 | | 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.015342 | | 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.008707 | | 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | -0.007725 | | 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | -0.004582 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.012534 | | 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.015287 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.006178 | | 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.009191 | | 6 2 3 2 | 1 13 1 1 | 41 94 | (-) 44173 | -0.005783 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.005439 | | 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.007884 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (+) 44175 | 0.007519 | | 6 2 3 2 | 3 13 1 1 | 43 94 | (-) 44175 | -0.008883 | | 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.005616 | | 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.014193 | | 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | -0.005248 | | 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.011141 | | 6 2 3 2 | 15 14 1 1 | 55 95 | (-) 44259 | 0.004607 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.009305 | | 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.012614 | | 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.007167 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | 0.007900 | | 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | -0.007182 | | 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | -0.006524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.003942 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -107.6623185511 Total MP2 energy: -108.0834901693 Total CC2 energy: -108.0848946934 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6260387 | 17.03538 | 137399.605 | 96.45 | | ^1Ag | 2 | 0.6437383 | 17.51701 | 141284.229 | 96.22 | | ^1Ag | 3 | 0.7303506 | 19.87385 | 160293.437 | 95.68 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5622411 | 15.29936 | 123397.660 | 99.34 | | ^3Ag | 2 | 0.6265906 | 17.05040 | 137520.744 | 98.55 | | ^3Ag | 3 | 0.7180654 | 19.53955 | 157597.140 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6140931 | 16.71032 | 134777.862 | 96.54 | | ^1B3u | 2 | 0.6314382 | 17.18231 | 138584.655 | 96.10 | | ^1B3u | 3 | 0.8601691 | 23.40639 | 188785.301 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5372308 | 14.61879 | 117908.538 | 99.25 | | ^3B3u | 2 | 0.6222268 | 16.93165 | 136562.986 | 98.77 | | ^3B3u | 3 | 0.8486550 | 23.09308 | 186258.241 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6140931 | 16.71032 | 134777.862 | 96.54 | | ^1B2u | 2 | 0.6314382 | 17.18231 | 138584.655 | 96.10 | | ^1B2u | 3 | 0.8601691 | 23.40639 | 188785.301 | 96.64 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5372308 | 14.61879 | 117908.538 | 99.25 | | ^3B2u | 2 | 0.6222268 | 16.93165 | 136562.986 | 98.77 | | ^3B2u | 3 | 0.8486550 | 23.09308 | 186258.241 | 98.86 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8700371 | 23.67491 | 190951.076 | 96.72 | | ^1B1g | 2 | 0.8745374 | 23.79737 | 191938.765 | 96.77 | | ^1B1g | 3 | 1.0125805 | 27.55372 | 222235.735 | 96.44 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8617150 | 23.44846 | 189124.577 | 98.94 | | ^3B1g | 2 | 0.8755883 | 23.82597 | 192169.409 | 98.86 | | ^3B1g | 3 | 0.9975765 | 27.14544 | 218942.742 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6012803 | 16.36167 | 131965.764 | 96.47 | | ^1B1u | 2 | 0.6341923 | 17.25725 | 139189.131 | 95.60 | | ^1B1u | 3 | 0.7115689 | 19.36278 | 156171.326 | 96.06 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5579613 | 15.18290 | 122458.358 | 99.34 | | ^3B1u | 2 | 0.6297662 | 17.13681 | 138217.704 | 98.61 | | ^3B1u | 3 | 0.7033406 | 19.13887 | 154365.415 | 98.69 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5923489 | 16.11863 | 130005.556 | 96.33 | | ^1B2g | 2 | 0.6217744 | 16.91934 | 136463.703 | 96.58 | | ^1B2g | 3 | 0.8893831 | 24.20135 | 195197.030 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5575321 | 15.17122 | 122364.153 | 99.13 | | ^3B2g | 2 | 0.6088840 | 16.56858 | 133634.599 | 98.96 | | ^3B2g | 3 | 0.8793763 | 23.92905 | 193000.783 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5923489 | 16.11863 | 130005.556 | 96.33 | | ^1B3g | 2 | 0.6217744 | 16.91934 | 136463.703 | 96.58 | | ^1B3g | 3 | 0.8893831 | 24.20135 | 195197.030 | 96.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5575321 | 15.17122 | 122364.153 | 99.13 | | ^3B3g | 2 | 0.6088840 | 16.56858 | 133634.599 | 98.96 | | ^3B3g | 3 | 0.8793763 | 23.92905 | 193000.783 | 98.71 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8269996 | 22.50381 | 181505.440 | 97.51 | | ^1Au | 2 | 0.8311885 | 22.61779 | 182424.794 | 97.24 | | ^1Au | 3 | 0.9899736 | 26.93855 | 217274.091 | 96.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7999372 | 21.76740 | 175565.920 | 99.27 | | ^3Au | 2 | 0.8274778 | 22.51682 | 181610.386 | 99.08 | | ^3Au | 3 | 0.9794006 | 26.65085 | 214953.588 | 99.12 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.4588560252 2 ^1Ag -107.4411563762 3 ^1Ag -107.3545440474 1 ^3Ag -107.5226535815 2 ^3Ag -107.4583040730 3 ^3Ag -107.3668292803 1 ^1B3u -107.4708015640 2 ^1B3u -107.4534565393 3 ^1B3u -107.2247255629 1 ^3B3u -107.5476638621 2 ^3B3u -107.4626679410 3 ^3B3u -107.2362396940 1 ^1B2u -107.4708015640 2 ^1B2u -107.4534565393 3 ^1B2u -107.2247255629 1 ^3B2u -107.5476638621 2 ^3B2u -107.4626679410 3 ^3B2u -107.2362396940 1 ^1B1g -107.2148575678 2 ^1B1g -107.2103573235 3 ^1B1g -107.0723141706 1 ^3B1g -107.2231797103 2 ^3B1g -107.2093064342 3 ^3B1g -107.0873181498 1 ^1B1u -107.4836144234 2 ^1B1u -107.4507023453 3 ^1B1u -107.3733257677 1 ^3B1u -107.5269333529 2 ^3B1u -107.4551284917 3 ^3B1u -107.3815541033 1 ^1B2g -107.4925457896 2 ^1B2g -107.4631203061 3 ^1B2g -107.1955115749 1 ^3B2g -107.5273625821 2 ^3B2g -107.4760106556 3 ^3B2g -107.2055184145 1 ^1B3g -107.4925457896 2 ^1B3g -107.4631203061 3 ^1B3g -107.1955115749 1 ^3B3g -107.5273625821 2 ^3B3g -107.4760106556 3 ^3B3g -107.2055184145 1 ^1Au -107.2578950512 2 ^1Au -107.2537061636 3 ^1Au -107.0949210855 1 ^3Au -107.2849574946 2 ^3Au -107.2574168839 3 ^3Au -107.1054940754 Total SCF energy: -107.6623185511 Total RSTAR energy: -108.0848946934 Total CCSD energy: -108.0952304754 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6277827 | 17.08284 | 137782.375 | 95.92 | | ^1Ag | 2 | 0.6450392 | 17.55241 | 141569.742 | 95.61 | | ^1Ag | 3 | 0.7334801 | 19.95901 | 160980.279 | 95.27 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5610181 | 15.26608 | 123129.250 | 99.22 | | ^3Ag | 2 | 0.6296708 | 17.13421 | 138196.764 | 98.51 | | ^3Ag | 3 | 0.7209586 | 19.61828 | 158232.122 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6119427 | 16.65181 | 134305.888 | 95.54 | | ^1B3u | 2 | 0.6323426 | 17.20692 | 138783.147 | 95.60 | | ^1B3u | 3 | 0.8588423 | 23.37029 | 188494.093 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5355673 | 14.57353 | 117543.442 | 99.09 | | ^3B3u | 2 | 0.6218470 | 16.92132 | 136479.640 | 98.66 | | ^3B3u | 3 | 0.8473672 | 23.05803 | 185975.592 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6119427 | 16.65181 | 134305.888 | 95.54 | | ^1B2u | 2 | 0.6323426 | 17.20692 | 138783.147 | 95.60 | | ^1B2u | 3 | 0.8588423 | 23.37029 | 188494.093 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5355673 | 14.57353 | 117543.442 | 99.09 | | ^3B2u | 2 | 0.6218470 | 16.92132 | 136479.640 | 98.66 | | ^3B2u | 3 | 0.8473672 | 23.05803 | 185975.592 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8677861 | 23.61366 | 190457.030 | 96.17 | | ^1B1g | 2 | 0.8717336 | 23.72108 | 191323.408 | 96.13 | | ^1B1g | 3 | 1.0054790 | 27.36048 | 220677.131 | 94.65 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8589269 | 23.37259 | 188512.663 | 98.81 | | ^3B1g | 2 | 0.8728460 | 23.75135 | 191567.546 | 98.73 | | ^3B1g | 3 | 0.9923624 | 27.00355 | 217798.367 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.6002205 | 16.33283 | 131733.176 | 95.56 | | ^1B1u | 2 | 0.6374630 | 17.34625 | 139906.960 | 95.17 | | ^1B1u | 3 | 0.7140526 | 19.43036 | 156716.427 | 95.48 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5566146 | 15.14625 | 122162.772 | 99.22 | | ^3B1u | 2 | 0.6320158 | 17.19802 | 138711.431 | 98.58 | | ^3B1u | 3 | 0.7061029 | 19.21404 | 154971.675 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5906253 | 16.07173 | 129627.275 | 95.43 | | ^1B2g | 2 | 0.6220515 | 16.92688 | 136524.523 | 95.95 | | ^1B2g | 3 | 0.8906064 | 24.23463 | 195465.518 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5561331 | 15.13315 | 122057.108 | 99.00 | | ^3B2g | 2 | 0.6076845 | 16.53594 | 133371.323 | 98.79 | | ^3B2g | 3 | 0.8807567 | 23.96661 | 193303.741 | 98.67 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5906253 | 16.07173 | 129627.275 | 95.43 | | ^1B3g | 2 | 0.6220515 | 16.92688 | 136524.523 | 95.95 | | ^1B3g | 3 | 0.8906064 | 24.23463 | 195465.518 | 95.69 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5561331 | 15.13315 | 122057.108 | 99.00 | | ^3B3g | 2 | 0.6076845 | 16.53594 | 133371.323 | 98.79 | | ^3B3g | 3 | 0.8807567 | 23.96661 | 193303.741 | 98.67 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8247510 | 22.44262 | 181011.918 | 97.11 | | ^1Au | 2 | 0.8264179 | 22.48797 | 181377.755 | 96.25 | | ^1Au | 3 | 0.9846754 | 26.79438 | 216111.269 | 95.55 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7972400 | 21.69400 | 174973.945 | 99.21 | | ^3Au | 2 | 0.8218682 | 22.36417 | 180379.218 | 98.83 | | ^3Au | 3 | 0.9729204 | 26.47451 | 213531.345 | 98.69 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.4674477762 2 ^1Ag -107.4501912632 3 ^1Ag -107.3617503480 1 ^3Ag -107.5342123277 2 ^3Ag -107.4655596823 3 ^3Ag -107.3742718710 1 ^1B3u -107.4832878185 2 ^1B3u -107.4628879249 3 ^1B3u -107.2363881846 1 ^3B3u -107.5596631441 2 ^3B3u -107.4733834762 3 ^3B3u -107.2478633219 1 ^1B2u -107.4832878185 2 ^1B2u -107.4628879249 3 ^1B2u -107.2363881846 1 ^3B2u -107.5596631441 2 ^3B2u -107.4733834762 3 ^3B2u -107.2478633219 1 ^1B1g -107.2274443873 2 ^1B1g -107.2234968787 3 ^1B1g -107.0897514757 1 ^3B1g -107.2363035764 2 ^3B1g -107.2223845024 3 ^3B1g -107.1028680893 1 ^1B1u -107.4950099545 2 ^1B1u -107.4577674575 3 ^1B1u -107.3811778877 1 ^3B1u -107.5386159250 2 ^3B1u -107.4632146853 3 ^3B1u -107.3891275651 1 ^1B2g -107.5046051469 2 ^1B2g -107.4731789726 3 ^1B2g -107.2046240363 1 ^3B2g -107.5390973650 2 ^3B2g -107.4875460099 3 ^3B2g -107.2144738167 1 ^1B3g -107.5046051469 2 ^1B3g -107.4731789726 3 ^1B3g -107.2046240363 1 ^3B3g -107.5390973650 2 ^3B3g -107.4875460099 3 ^3B3g -107.2144738167 1 ^1Au -107.2704794842 2 ^1Au -107.2688126086 3 ^1Au -107.1105550741 1 ^3Au -107.2979905145 2 ^3Au -107.2733622799 3 ^3Au -107.1223100715 Total SCF energy: -107.6623185511 Total RSTAR energy: -108.0952304754 Total CC3 energy: -108.1061236487 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6262985 | 17.04245 | 137456.637 | 94.95 | | ^1Ag | 2 | 0.6416324 | 17.45971 | 140822.028 | 94.44 | | ^1Ag | 3 | 0.7303471 | 19.87375 | 160292.649 | 93.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5603210 | 15.24711 | 122976.240 | 99.05 | | ^3Ag | 2 | 0.6274774 | 17.07453 | 137715.361 | 98.07 | | ^3Ag | 3 | 0.7183223 | 19.54655 | 157653.530 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.6107728 | 16.61997 | 134049.132 | 94.55 | | ^1B3u | 2 | 0.6299493 | 17.14179 | 138257.900 | 94.43 | | ^1B3u | 3 | 0.8541451 | 23.24247 | 187463.183 | 94.84 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.5356263 | 14.57513 | 117556.382 | 98.91 | | ^3B3u | 2 | 0.6199506 | 16.86971 | 136063.424 | 98.29 | | ^3B3u | 3 | 0.8435256 | 22.95350 | 185132.469 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.6107728 | 16.61997 | 134049.132 | 94.55 | | ^1B2u | 2 | 0.6299493 | 17.14179 | 138257.900 | 94.43 | | ^1B2u | 3 | 0.8541451 | 23.24247 | 187463.183 | 94.84 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.5356263 | 14.57513 | 117556.382 | 98.91 | | ^3B2u | 2 | 0.6199506 | 16.86971 | 136063.424 | 98.29 | | ^3B2u | 3 | 0.8435256 | 22.95350 | 185132.469 | 98.35 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8635105 | 23.49732 | 189518.647 | 95.07 | | ^1B1g | 2 | 0.8674172 | 23.60362 | 190376.064 | 94.97 | | ^1B1g | 3 | 1.0015060 | 27.25237 | 219805.165 | 91.85 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8551759 | 23.27052 | 187689.417 | 98.43 | | ^3B1g | 2 | 0.8686326 | 23.63670 | 190642.818 | 98.31 | | ^3B1g | 3 | 0.9904931 | 26.95269 | 217388.110 | 98.34 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5984522 | 16.28471 | 131345.069 | 94.61 | | ^1B1u | 2 | 0.6346540 | 17.26981 | 139290.445 | 93.82 | | ^1B1u | 3 | 0.7123985 | 19.38535 | 156353.387 | 94.29 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.5561289 | 15.13304 | 122056.190 | 99.05 | | ^3B1u | 2 | 0.6301115 | 17.14621 | 138293.482 | 98.16 | | ^3B1u | 3 | 0.7045647 | 19.17218 | 154634.085 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.5892330 | 16.03384 | 129321.684 | 94.44 | | ^1B2g | 2 | 0.6207273 | 16.89085 | 136233.904 | 94.94 | | ^1B2g | 3 | 0.8854328 | 24.09385 | 194330.036 | 94.31 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.5549827 | 15.10185 | 121804.626 | 98.78 | | ^3B2g | 2 | 0.6070895 | 16.51974 | 133240.736 | 98.50 | | ^3B2g | 3 | 0.8764674 | 23.84989 | 192362.357 | 98.20 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.5892330 | 16.03384 | 129321.684 | 94.44 | | ^1B3g | 2 | 0.6207273 | 16.89085 | 136233.904 | 94.94 | | ^1B3g | 3 | 0.8854328 | 24.09385 | 194330.036 | 94.31 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.5549827 | 15.10185 | 121804.626 | 98.78 | | ^3B3g | 2 | 0.6070895 | 16.51974 | 133240.736 | 98.50 | | ^3B3g | 3 | 0.8764674 | 23.84989 | 192362.357 | 98.20 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.8219747 | 22.36707 | 180402.587 | 96.50 | | ^1Au | 2 | 0.8228334 | 22.39044 | 180591.053 | 95.29 | | ^1Au | 3 | 0.9835404 | 26.76350 | 215862.173 | 94.34 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7956591 | 21.65098 | 174626.980 | 99.03 | | ^3Au | 2 | 0.8181548 | 22.26313 | 179564.232 | 98.51 | | ^3Au | 3 | 0.9713942 | 26.43298 | 213196.375 | 98.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -107.4798251210 2 ^1Ag -107.4644912728 3 ^1Ag -107.3757765928 1 ^3Ag -107.5458026644 2 ^3Ag -107.4786462906 3 ^3Ag -107.3878013036 1 ^1B3u -107.4953508571 2 ^1B3u -107.4761742996 3 ^1B3u -107.2519785294 1 ^3B3u -107.5704973543 2 ^3B3u -107.4861730677 3 ^3B3u -107.2625980478 1 ^1B2u -107.4953508571 2 ^1B2u -107.4761742996 3 ^1B2u -107.2519785294 1 ^3B2u -107.5704973543 2 ^3B2u -107.4861730677 3 ^3B2u -107.2625980478 1 ^1B1g -107.2426131465 2 ^1B1g -107.2387064696 3 ^1B1g -107.1046176169 1 ^3B1g -107.2509477316 2 ^3B1g -107.2374910489 3 ^3B1g -107.1156305282 1 ^1B1u -107.5076714727 2 ^1B1u -107.4714696775 3 ^1B1u -107.3937251949 1 ^3B1u -107.5499947237 2 ^3B1u -107.4760121750 3 ^3B1u -107.4015589095 1 ^1B2g -107.5168906966 2 ^1B2g -107.4853963036 3 ^1B2g -107.2206908480 1 ^3B2g -107.5511409317 2 ^3B2g -107.4990341816 3 ^3B2g -107.2296562500 1 ^1B3g -107.5168906966 2 ^1B3g -107.4853963036 3 ^1B3g -107.2206908480 1 ^3B3g -107.5511409317 2 ^3B3g -107.4990341816 3 ^3B3g -107.2296562500 1 ^1Au -107.2841489745 2 ^1Au -107.2832902618 3 ^1Au -107.1225832119 1 ^3Au -107.3104645753 2 ^3Au -107.2879688019 3 ^3Au -107.1347294824 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 66449.691 16667.057 Date and time (Linux) : Fri Jan 24 01:02:54 2020 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 hours 27 minutes 33 seconds Total wall time used in DALTON: 4 hours 37 minutes 49 seconds Date and time (Linux) : Fri Jan 24 01:02:54 2020 Host name : nazare090.cluster