************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Jan 22 20:04:09 2020 Host name : nazare089.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 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: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 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 --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % 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 ---------------------------------------------------------------------- F 2 9.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g] ---------------------------------------------------------------------- total: 2 18.0000 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 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.6500000000 F / 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 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F _2" and "F _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: F _2 F _1 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 4.495480 0.000000 1.000000 0.000000 IC 4.495480 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 112419.36 MHz ( 3.749906 cm-1) @ Nuclear repulsion energy : 62.307692307692 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F s 7 + 8 5 F s 9 + 10 6 F pz 15 - 16 7 F pz 21 - 22 8 F pz 27 - 28 9 F pz 33 - 34 10 F dxx 35 + 36 11 F dyy 41 + 42 12 F dzz 45 + 46 13 F dxx 47 + 48 14 F dyy 53 + 54 15 F dzz 57 + 58 16 F dxx 59 + 60 17 F dyy 65 + 66 18 F dzz 69 + 70 19 F fxxz 75 - 76 20 F fyyz 85 - 86 21 F fzzz 89 - 90 22 F fxxz 95 - 96 23 F fyyz 105 - 106 24 F fzzz 109 - 110 25 F g500 111 + 112 26 F g500 117 + 118 27 F g500 121 + 122 28 F g500 131 + 132 29 F g500 135 + 136 30 F g500 139 + 140 Symmetry B3u( 2) 31 F px 11 + 12 32 F px 17 + 18 33 F px 23 + 24 34 F px 29 + 30 35 F dxz 39 - 40 36 F dxz 51 - 52 37 F dxz 63 - 64 38 F fxxx 71 + 72 39 F fxyy 77 + 78 40 F fxzz 81 + 82 41 F fxxx 91 + 92 42 F fxyy 97 + 98 43 F fxzz 101 + 102 44 F g500 115 - 116 45 F g500 125 - 126 46 F g500 129 - 130 Symmetry B2u( 3) 47 F py 13 + 14 48 F py 19 + 20 49 F py 25 + 26 50 F py 31 + 32 51 F dyz 43 - 44 52 F dyz 55 - 56 53 F dyz 67 - 68 54 F fxxy 73 + 74 55 F fyyy 83 + 84 56 F fyzz 87 + 88 57 F fxxy 93 + 94 58 F fyyy 103 + 104 59 F fyzz 107 + 108 60 F g500 119 - 120 61 F g500 133 - 134 62 F g500 137 - 138 Symmetry B1g( 4) 63 F dxy 37 + 38 64 F dxy 49 + 50 65 F dxy 61 + 62 66 F fxyz 79 - 80 67 F fxyz 99 - 100 68 F g500 113 + 114 69 F g500 123 + 124 70 F g500 127 + 128 Symmetry B1u( 5) 71 F s 1 - 2 72 F s 3 - 4 73 F s 5 - 6 74 F s 7 - 8 75 F s 9 - 10 76 F pz 15 + 16 77 F pz 21 + 22 78 F pz 27 + 28 79 F pz 33 + 34 80 F dxx 35 - 36 81 F dyy 41 - 42 82 F dzz 45 - 46 83 F dxx 47 - 48 84 F dyy 53 - 54 85 F dzz 57 - 58 86 F dxx 59 - 60 87 F dyy 65 - 66 88 F dzz 69 - 70 89 F fxxz 75 + 76 90 F fyyz 85 + 86 91 F fzzz 89 + 90 92 F fxxz 95 + 96 93 F fyyz 105 + 106 94 F fzzz 109 + 110 95 F g500 111 - 112 96 F g500 117 - 118 97 F g500 121 - 122 98 F g500 131 - 132 99 F g500 135 - 136 100 F g500 139 - 140 Symmetry B2g( 6) 101 F px 11 - 12 102 F px 17 - 18 103 F px 23 - 24 104 F px 29 - 30 105 F dxz 39 + 40 106 F dxz 51 + 52 107 F dxz 63 + 64 108 F fxxx 71 - 72 109 F fxyy 77 - 78 110 F fxzz 81 - 82 111 F fxxx 91 - 92 112 F fxyy 97 - 98 113 F fxzz 101 - 102 114 F g500 115 + 116 115 F g500 125 + 126 116 F g500 129 + 130 Symmetry B3g( 7) 117 F py 13 - 14 118 F py 19 - 20 119 F py 25 - 26 120 F py 31 - 32 121 F dyz 43 + 44 122 F dyz 55 + 56 123 F dyz 67 + 68 124 F fxxy 73 - 74 125 F fyyy 83 - 84 126 F fyzz 87 - 88 127 F fxxy 93 - 94 128 F fyyy 103 - 104 129 F fyzz 107 - 108 130 F g500 119 + 120 131 F g500 133 + 134 132 F g500 137 + 138 Symmetry Au ( 8) 133 F dxy 37 - 38 134 F dxy 49 - 50 135 F dxy 61 - 62 136 F fxyz 79 + 80 137 F fxyz 99 + 100 138 F g500 113 - 114 139 F g500 123 - 124 140 F g500 127 - 128 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% ) HERMIT - Megabytes written: 71.348 Time used in TWOINT is 2.94 seconds Total CPU time used in HERMIT: 3.27 seconds Total wall time used in HERMIT: 1.19 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 -26.540400 -2.292514 -0.595222 Huckel EHT eigenvalues for symmetry : 2 -0.986717 Huckel EHT eigenvalues for symmetry : 3 -0.986717 Huckel EHT eigenvalues for symmetry : 5 -26.470129 -1.243635 -0.228500 Huckel EHT eigenvalues for symmetry : 6 -0.473283 Huckel EHT eigenvalues for symmetry : 7 -0.473283 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:04:11 2020 Host name : nazare089.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 18 @ 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 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 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 -195.088809699 7.68D+00 -1.95D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.945596 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -196.359641199 2.00D+00 -1.27D+00 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.934577 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -196.478329637 6.93D-01 -1.19D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.954991 @ MULPOP F _1 0.00; F _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -196.492622916 1.01D-01 -1.43D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.948886 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -196.493418656 2.18D-02 -7.96D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949632 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -196.493446242 2.74D-03 -2.76D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949483 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -196.493446762 5.01D-04 -5.19D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949496 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -196.493446770 2.46D-05 -8.94D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949492 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 9 -196.493446770 1.69D-06 -2.61D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.949492 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 10 -196.493446770 2.66D-07 -2.27D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -196.493446770489 2.66D-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 : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.47065260 -2.91626559 -1.14467587 0.46562981 0.58798631 1.28302052 1.69779590 1.99751652 2.65791768 4.18341120 4.25156975 5.03016795 5.18916510 5.65186398 8.13549421 10.91240702 11.14441548 11.97626241 12.46370285 14.68243731 14.87418271 15.34392730 15.45943113 2 B3u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622 4.70145922 4.94775554 6.29144923 11.15942018 12.73039033 14.16564646 14.60366078 14.80876993 18.28693954 31.23740133 34.04053361 3 B2u -1.42862390 0.46277096 1.82342043 1.97726168 3.98886622 4.70145922 4.94775554 6.29144923 11.15942018 12.73039033 14.16564646 14.60366078 14.80876993 18.28693954 31.23740133 34.04053361 4 B1g 1.28302052 4.25156975 5.18916510 11.14441548 12.46370285 14.87418271 15.34392730 30.81467077 5 B1u -26.44704660 -1.23800077 0.39590483 1.07278387 1.51071901 1.96311310 2.36298854 2.96652704 4.25398019 5.10789574 5.84722479 5.95490831 6.66358603 7.28952219 10.52257265 11.88704867 12.48370404 13.63802404 13.91402402 15.14409780 17.05318294 19.51080392 6 B2g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542 5.06316956 5.74748716 8.88951433 12.93968716 14.33772699 14.82277317 15.59062816 16.62059611 23.72704240 32.00704177 38.49708548 7 B3g -0.27572119 0.72498465 2.16717655 2.68114483 4.87009542 5.06316956 5.74748716 8.88951433 12.93968716 14.33772699 14.82277317 15.59062816 16.62059611 23.72704240 32.00704177 38.49708548 8 Au 1.96311310 5.10789574 6.66358603 12.48370404 13.63802404 15.14409780 19.83052768 31.57837841 E(LUMO) : 0.39590483 au (symmetry 5) - E(HOMO) : -0.27572119 au (symmetry 6) ------------------------------------------ gap : 0.67162602 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.653 0.345 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -196.493446770489 @ Nuclear repulsion: 62.307692307692 @ Electronic energy: -258.801139078181 @ Final gradient norm: 0.000000265740 Date and time (Linux) : Wed Jan 22 20:04:11 2020 Host name : nazare089.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 22Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7081 -0.0188 0.0037 0.0839 0.0246 0.0000 -0.1073 2 F :s 0.0117 0.6860 0.2631 0.0830 0.0133 0.0000 -0.6618 3 F :s 0.0011 0.0046 -0.0244 -0.8048 -0.6560 0.0000 2.1467 4 F :s -0.0023 -0.1606 0.0977 0.0998 -0.0941 -0.0000 -0.4859 5 F :s -0.0036 -0.1590 0.1723 2.8452 0.7097 -0.0000 -2.1473 6 F :pz -0.0211 -0.5112 0.7209 -0.2125 0.0935 0.0000 0.2398 7 F :pz 0.0086 0.0043 -0.0064 0.2125 -0.1010 -0.0000 0.0259 8 F :pz 0.0123 0.2039 -0.1350 -0.9885 0.7996 -0.0000 -1.0354 9 F :pz 0.0050 0.1176 -0.1111 0.4066 -1.9781 0.0000 1.7241 10 F :dxx -0.0008 -0.0017 0.0027 -0.0303 -0.0118 -0.0077 0.0532 11 F :dyy -0.0008 -0.0017 0.0027 -0.0303 -0.0118 0.0077 0.0532 12 F :dzz 0.0006 0.0097 -0.0088 -0.0304 -0.0038 -0.0000 -0.0038 13 F :dxx -0.0003 -0.0092 0.0072 -0.0581 -0.0269 -0.0234 0.1291 14 F :dyy -0.0003 -0.0092 0.0072 -0.0581 -0.0269 0.0234 0.1291 15 F :dzz -0.0022 0.0197 -0.0124 -0.0541 -0.1083 0.0000 0.2664 16 F :dxx -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 -0.2869 1.0307 17 F :dyy -0.0001 -0.0013 -0.0044 -0.5258 -0.2975 0.2869 1.0307 18 F :dzz -0.0004 0.0031 -0.0192 -0.5649 0.0706 -0.0000 -0.3669 21 F :fzzz -0.0004 -0.0033 0.0022 0.0049 -0.0057 0.0000 0.0104 22 F :fxxz -0.0004 -0.0060 0.0021 0.1045 -0.0782 0.0010 0.0645 23 F :fyyz -0.0004 -0.0060 0.0021 0.1045 -0.0782 -0.0010 0.0645 24 F :fzzz -0.0003 -0.0092 0.0047 0.1090 -0.1620 0.0000 0.3278 25 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 0.0054 0.0216 26 F :g500 -0.0002 0.0010 -0.0005 -0.0195 -0.0129 0.0000 0.0432 27 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 0.0027 0.0226 28 F :g500 -0.0001 0.0005 -0.0003 -0.0097 -0.0065 -0.0054 0.0216 29 F :g500 0.0000 0.0000 -0.0001 -0.0199 -0.0050 -0.0027 0.0226 30 F :g500 0.0001 0.0004 -0.0010 -0.0102 0.0075 -0.0000 -0.0195 Orbital 8 9 10 11 12 13 1 F :s 0.2000 0.0349 0.1749 0.0000 0.3640 -0.0000 2 F :s 1.1377 0.1641 0.4367 0.0000 0.7991 -0.0000 3 F :s -1.4221 1.0908 -5.1001 -0.0000 -3.7265 0.0000 4 F :s 2.8857 5.5537 5.2348 0.0000 8.1073 -0.0000 5 F :s 2.5790 -0.9053 1.7068 0.0000 2.2240 -0.0000 6 F :pz 0.4329 -0.2481 0.1273 -0.0000 -0.3624 -0.0000 7 F :pz 0.3108 -3.6312 -0.5566 -0.0000 -0.1004 0.0000 8 F :pz -1.7522 14.4383 3.9931 0.0000 -0.6671 -0.0000 9 F :pz 0.6585 0.6673 -1.3109 -0.0000 0.4848 -0.0000 10 F :dxx -0.0586 -0.0006 -0.0838 -0.0359 -0.1431 -0.0577 11 F :dyy -0.0586 -0.0006 -0.0838 0.0359 -0.1431 0.0577 12 F :dzz -0.0832 -0.0547 -0.0434 0.0000 -0.1784 0.0000 13 F :dxx -0.1211 -0.0320 -0.2569 -0.0416 -0.3495 -0.0188 14 F :dyy -0.1211 -0.0320 -0.2569 0.0416 -0.3495 0.0188 15 F :dzz -0.0190 0.4362 -0.7540 -0.0000 -0.0771 -0.0000 16 F :dxx -0.8098 0.6947 -1.1283 0.1865 -1.0190 0.1314 17 F :dyy -0.8098 0.6947 -1.1283 -0.1865 -1.0190 -0.1314 18 F :dzz -1.6632 -3.2864 0.1208 -0.0000 -1.9358 0.0000 19 F :fxxz 0.0117 -0.0425 -0.0380 -0.0141 0.0210 0.0281 20 F :fyyz 0.0117 -0.0425 -0.0380 0.0141 0.0210 -0.0281 21 F :fzzz 0.0139 -0.0300 -0.0297 -0.0000 0.0291 0.0000 22 F :fxxz 0.1942 -1.4453 -0.4549 0.2190 0.1549 -0.2659 23 F :fyyz 0.1942 -1.4453 -0.4549 -0.2190 0.1549 0.2659 24 F :fzzz 0.3297 -0.9341 -1.0314 -0.0000 0.4902 -0.0000 25 F :g500 -0.0185 0.0060 -0.0458 -0.0236 -0.0456 -0.0386 26 F :g500 -0.0371 0.0120 -0.0917 -0.0000 -0.0912 -0.0000 27 F :g500 -0.0466 -0.0165 -0.0438 -0.0189 -0.1119 -0.0404 28 F :g500 -0.0185 0.0060 -0.0458 0.0236 -0.0456 0.0386 29 F :g500 -0.0466 -0.0165 -0.0438 0.0189 -0.1119 0.0404 30 F :g500 -0.0406 -0.0832 0.0382 0.0000 -0.0971 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7344 -0.2261 0.3100 0.5492 -0.0000 0.1574 -0.6010 2 F :px -0.0001 0.3891 0.8872 1.1502 0.0000 0.3450 1.2219 3 F :px -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000 4 F :px -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152 5 F :dxz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150 6 F :dxz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574 7 F :dxz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022 8 F :fxxx -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658 9 F :fxyy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658 10 F :fxzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811 11 F :fxxx 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144 12 F :fxyy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144 13 F :fxzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934 14 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194 15 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194 16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021 Orbital 8 9 10 11 1 F :px 0.1000 -0.0000 0.7283 -4.8512 2 F :px 1.0899 -0.0000 -0.2847 2.7605 3 F :px -0.7279 -0.0000 0.3762 4.9500 4 F :px -0.0392 0.0000 -0.2433 0.9885 5 F :dxz 0.0476 0.0000 0.0011 0.1641 6 F :dxz -0.4530 -0.0000 1.7258 -0.7884 7 F :dxz 0.8299 0.0000 0.2926 0.3581 8 F :fxxx -0.0227 0.0217 0.0359 -0.0516 9 F :fxyy -0.0227 -0.0650 0.0359 -0.0516 10 F :fxzz 0.0567 0.0000 -0.1260 0.1187 11 F :fxxx 0.3215 -0.0305 -0.0782 -0.3766 12 F :fxyy 0.3215 0.0914 -0.0782 -0.3766 13 F :fxzz -0.8321 -0.0000 -0.1790 -0.8713 14 F :g500 0.0013 -0.1217 -0.3420 -0.0044 15 F :g500 0.0013 0.3650 -0.3420 -0.0044 16 F :g500 0.0587 0.0000 -0.1030 0.1959 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7344 -0.2261 0.3100 0.5492 0.0000 0.1574 -0.6010 2 F :py -0.0001 0.3891 0.8872 1.1502 -0.0000 0.3450 1.2219 3 F :py -0.1034 -1.8845 -4.3142 -4.6412 -0.0000 -2.4015 -6.3000 4 F :py -0.1276 0.9364 0.5618 0.3794 0.0000 0.2008 0.6152 5 F :dyz -0.0112 0.0063 -0.0239 0.0079 0.0000 0.1014 -0.0150 6 F :dyz -0.0418 0.0188 -0.0124 -0.0687 -0.0000 0.3709 -0.0574 7 F :dyz -0.0137 0.0018 -0.6998 0.6377 -0.0000 -0.7653 0.3022 8 F :fxxy -0.0002 0.0108 0.0174 0.0233 -0.0363 0.0169 0.0658 9 F :fyyy -0.0002 0.0108 0.0174 0.0233 0.0121 0.0169 0.0658 10 F :fyzz 0.0056 0.0094 0.0190 0.0368 0.0000 -0.0122 0.0811 11 F :fxxy 0.0024 0.2031 0.4269 0.5528 0.3844 0.2472 1.0144 12 F :fyyy 0.0024 0.2031 0.4269 0.5528 -0.1281 0.2472 1.0144 13 F :fyzz 0.0082 0.1984 0.4871 0.4916 0.0000 0.4664 0.7934 14 F :g500 0.0010 0.0013 0.0124 -0.0059 0.0020 0.0698 -0.0194 15 F :g500 0.0010 0.0013 0.0124 -0.0059 -0.0007 0.0698 -0.0194 16 F :g500 -0.0001 0.0007 -0.0030 0.0042 0.0000 0.0222 -0.0021 Orbital 8 9 10 11 1 F :py 0.1000 0.0000 0.7283 -4.8512 2 F :py 1.0899 -0.0000 -0.2847 2.7605 3 F :py -0.7279 -0.0000 0.3762 4.9500 4 F :py -0.0392 -0.0000 -0.2433 0.9885 5 F :dyz 0.0476 0.0000 0.0011 0.1641 6 F :dyz -0.4530 -0.0000 1.7258 -0.7884 7 F :dyz 0.8299 0.0000 0.2926 0.3581 8 F :fxxy -0.0227 -0.0650 0.0359 -0.0516 9 F :fyyy -0.0227 0.0217 0.0359 -0.0516 10 F :fyzz 0.0567 0.0000 -0.1260 0.1187 11 F :fxxy 0.3215 0.0914 -0.0782 -0.3766 12 F :fyyy 0.3215 -0.0305 -0.0782 -0.3766 13 F :fyzz -0.8321 0.0000 -0.1790 -0.8713 14 F :g500 0.0013 0.3650 -0.3420 -0.0044 15 F :g500 0.0013 -0.1217 -0.3420 -0.0044 16 F :g500 0.0587 0.0000 -0.1030 0.1959 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0154 0.0717 0.1155 -0.0000 -0.0136 -0.1812 -0.0620 2 F :dxy 0.0467 0.0831 0.0376 0.0000 0.5651 3.9413 1.0237 3 F :dxy 0.5738 -0.3730 -0.2629 -0.0000 0.1236 0.0619 -0.0191 4 F :fxyz -0.0061 0.0283 -0.0563 0.0000 -0.3630 0.1942 -0.7048 5 F :fxyz -0.0020 -0.4381 0.5319 -0.0000 0.1449 -0.1309 0.3721 6 F :g500 -0.0109 0.0473 0.0773 -0.1917 -0.1527 -0.4895 -0.0394 7 F :g500 -0.0109 0.0473 0.0773 0.1917 -0.1527 -0.4895 -0.0394 8 F :g500 -0.0055 0.0378 0.0808 -0.0000 0.2218 -0.5162 -0.4654 Orbital 8 1 F :dxy -3.7716 2 F :dxy 15.3057 3 F :dxy -0.4239 4 F :fxyz -0.0162 5 F :fxyz 0.0169 6 F :g500 -1.6363 7 F :g500 -1.6363 8 F :g500 -1.6294 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7092 -0.0022 0.0359 -0.0964 0.0297 -0.0000 0.1086 2 F :s 0.0101 0.6125 0.3226 -0.1885 -0.2030 -0.0000 0.4155 3 F :s -0.0007 0.0031 -0.3785 1.7030 -0.2163 0.0000 -2.2414 4 F :s 0.0074 0.0090 6.4811 15.3611 27.3567 -0.0000 -33.6841 5 F :s -0.0049 0.1427 12.8823 -31.0951 7.8005 -0.0000 21.4468 6 F :pz -0.0197 0.3654 0.0979 0.1438 0.0500 -0.0000 0.8097 7 F :pz 0.0152 -0.0032 0.3476 0.7557 1.3455 -0.0000 -1.9886 8 F :pz -0.0053 -0.0609 -6.4676 -10.5505 -23.9225 0.0000 29.2818 9 F :pz 0.0049 -0.0615 -4.0757 5.9068 -2.7089 0.0000 -3.1431 10 F :dxx -0.0008 0.0027 -0.0144 0.0371 -0.0275 -0.0037 -0.0422 11 F :dyy -0.0008 0.0027 -0.0144 0.0371 -0.0275 0.0037 -0.0422 12 F :dzz 0.0004 -0.0014 -0.0097 0.0349 0.0038 0.0000 -0.0328 13 F :dxx -0.0000 0.0034 -0.0418 0.0819 -0.0931 -0.0367 -0.0887 14 F :dyy -0.0000 0.0034 -0.0418 0.0819 -0.0931 0.0367 -0.0887 15 F :dzz -0.0048 0.0003 0.1184 0.4693 0.5752 0.0000 -0.9531 16 F :dxx 0.0008 0.0095 -0.2296 2.2747 0.5732 -0.6823 -3.3577 17 F :dyy 0.0008 0.0095 -0.2296 2.2747 0.5732 0.6823 -3.3577 18 F :dzz 0.0020 -0.0085 0.8686 3.7806 4.7410 0.0000 -7.1078 19 F :fxxz -0.0003 0.0002 0.0069 0.0116 0.0252 -0.0045 -0.0357 20 F :fyyz -0.0003 0.0002 0.0069 0.0116 0.0252 0.0045 -0.0357 21 F :fzzz -0.0002 0.0004 -0.0038 -0.0126 -0.0169 -0.0000 0.0236 22 F :fxxz 0.0010 0.0031 0.2665 0.4877 0.9859 0.1103 -1.3197 23 F :fyyz 0.0010 0.0031 0.2665 0.4877 0.9859 -0.1103 -1.3197 24 F :fzzz 0.0011 0.0046 0.1760 0.3549 0.6567 -0.0000 -0.9731 25 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 0.0076 -0.0107 26 F :g500 -0.0002 0.0008 -0.0135 0.0264 -0.0257 0.0000 -0.0213 27 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 -0.0088 -0.0309 28 F :g500 -0.0001 0.0004 -0.0068 0.0132 -0.0128 -0.0076 -0.0107 29 F :g500 0.0001 -0.0001 -0.0103 0.0249 -0.0124 0.0088 -0.0309 30 F :g500 0.0002 -0.0003 0.0011 0.0166 0.0149 0.0000 -0.0306 Orbital 8 9 10 11 12 1 F :s 0.2083 -0.0643 -0.0000 -0.3308 0.1299 2 F :s 1.3796 -0.3473 -0.0000 -0.5949 0.1706 3 F :s -3.0002 2.1473 0.0000 9.1326 -1.1911 4 F :s 23.1523 62.8918 0.0000 -20.9234 -6.0905 5 F :s 24.1904 -8.6854 -0.0000 -20.8488 13.5365 6 F :pz -0.3439 0.9331 0.0000 -0.1658 0.2834 7 F :pz 0.7657 5.2241 0.0000 -0.1751 -2.2981 8 F :pz -19.1916 -63.9958 -0.0000 6.0285 9.9165 9 F :pz -4.6792 0.0457 0.0000 3.4180 -2.2595 10 F :dxx -0.0738 -0.0001 0.0345 0.1812 -0.0561 11 F :dyy -0.0738 -0.0001 -0.0345 0.1812 -0.0561 12 F :dzz -0.0624 0.0578 0.0000 0.0987 -0.0974 13 F :dxx -0.2352 -0.0417 0.0424 0.6346 -0.1458 14 F :dyy -0.2352 -0.0417 -0.0424 0.6346 -0.1458 15 F :dzz 0.0467 1.8423 0.0000 1.3533 0.1365 16 F :dxx -1.7946 3.8078 -0.7047 2.9335 -2.3321 17 F :dyy -1.7946 3.8078 0.7047 2.9335 -2.3321 18 F :dzz 1.7290 11.4236 0.0000 1.5471 -2.3785 19 F :fxxz 0.0150 0.0849 -0.0139 -0.0034 -0.0245 20 F :fyyz 0.0150 0.0849 0.0139 -0.0034 -0.0245 21 F :fzzz -0.0025 -0.0439 0.0000 -0.0260 -0.0188 22 F :fxxz 0.6455 3.2100 0.6075 0.4237 -0.0987 23 F :fyyz 0.6455 3.2100 -0.6075 0.4237 -0.0987 24 F :fzzz 0.4109 2.4277 0.0000 0.0079 -0.9980 25 F :g500 -0.0359 -0.0098 0.0228 0.0816 -0.0128 26 F :g500 -0.0718 -0.0195 -0.0000 0.1632 -0.0257 27 F :g500 -0.0525 0.0332 -0.0414 0.0776 -0.1252 28 F :g500 -0.0359 -0.0098 -0.0228 0.0816 -0.0128 29 F :g500 -0.0525 0.0332 0.0414 0.0776 -0.1252 30 F :g500 -0.0063 0.0603 0.0000 0.0304 -0.0347 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7559 -0.4312 -0.5213 -0.3137 0.7135 -0.0000 0.3946 2 F :px 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051 3 F :px 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625 4 F :px 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635 5 F :dxz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243 6 F :dxz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277 7 F :dxz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235 8 F :fxxx 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668 9 F :fxyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668 10 F :fxzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221 11 F :fxxx 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242 12 F :fxyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242 13 F :fxzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195 14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121 15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121 16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851 Orbital 8 9 10 11 1 F :px -0.5405 2.1652 -0.0000 3.7875 2 F :px -1.6932 0.2086 0.0000 -1.5965 3 F :px -1.0613 -1.5109 -0.0000 -8.2877 4 F :px -0.7657 -0.0868 0.0000 -0.9260 5 F :dxz 0.3868 0.1376 -0.0000 -0.1124 6 F :dxz 0.7700 -2.1470 0.0000 2.3169 7 F :dxz 2.6230 -0.9999 0.0000 1.4809 8 F :fxxx -0.0268 0.0348 0.0503 -0.0511 9 F :fxyy -0.0268 0.0348 -0.1509 -0.0511 10 F :fxzz -0.0662 0.2872 -0.0000 0.1503 11 F :fxxx -0.3470 0.2780 -0.1039 0.7033 12 F :fxyy -0.3470 0.2780 0.3116 0.7033 13 F :fxzz -1.7724 0.9939 0.0000 0.0601 14 F :g500 0.2248 0.2661 0.1948 -0.2883 15 F :g500 0.2248 0.2661 -0.5845 -0.2883 16 F :g500 0.2970 -0.2744 -0.0000 -0.0572 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7559 -0.4312 -0.5213 -0.3137 0.7135 0.0000 0.3946 2 F :py 0.0220 0.6183 -0.8864 -3.0249 -2.0462 -0.0000 -1.9051 3 F :py 0.0598 -2.1142 -0.8723 19.1135 2.2633 0.0000 16.2625 4 F :py 0.3819 2.7418 -2.0249 -0.1242 -1.6811 0.0000 -0.1635 5 F :dyz 0.0052 -0.0146 0.0464 -0.0268 0.0645 -0.0000 -0.0243 6 F :dyz 0.0061 0.0142 0.1322 -0.4162 0.0723 0.0000 -0.4277 7 F :dyz -0.0184 -0.4391 3.1697 -4.8936 2.5284 -0.0000 -3.9235 8 F :fxxy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 -0.0436 -0.0668 9 F :fyyy 0.0006 0.0099 -0.0123 -0.0398 -0.0395 0.0145 -0.0668 10 F :fyzz -0.0002 0.0086 -0.0227 0.0143 -0.0649 -0.0000 -0.0221 11 F :fxxy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 0.5819 -1.5242 12 F :fyyy 0.0067 0.2501 -0.2545 -1.4213 -0.7575 -0.1940 -1.5242 13 F :fyzz 0.0082 0.3332 -0.7126 -0.7701 -1.7381 -0.0000 -0.3195 14 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 -0.0175 -0.0121 15 F :g500 -0.0000 -0.0085 0.0247 -0.0058 0.0577 0.0058 -0.0121 16 F :g500 0.0001 -0.0126 0.0573 -0.0727 0.1161 -0.0000 -0.0851 Orbital 8 9 10 11 1 F :py -0.5405 2.1652 0.0000 3.7875 2 F :py -1.6932 0.2086 0.0000 -1.5965 3 F :py -1.0613 -1.5109 -0.0000 -8.2877 4 F :py -0.7657 -0.0868 0.0000 -0.9260 5 F :dyz 0.3868 0.1376 -0.0000 -0.1124 6 F :dyz 0.7700 -2.1470 0.0000 2.3169 7 F :dyz 2.6230 -0.9999 0.0000 1.4809 8 F :fxxy -0.0268 0.0348 -0.1509 -0.0511 9 F :fyyy -0.0268 0.0348 0.0503 -0.0511 10 F :fyzz -0.0662 0.2872 -0.0000 0.1503 11 F :fxxy -0.3470 0.2780 0.3116 0.7033 12 F :fyyy -0.3470 0.2780 -0.1039 0.7033 13 F :fyzz -1.7724 0.9939 0.0000 0.0601 14 F :g500 0.2248 0.2661 -0.5845 -0.2883 15 F :g500 0.2248 0.2661 0.1948 -0.2883 16 F :g500 0.2970 -0.2744 -0.0000 -0.0572 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0074 0.0689 -0.2079 -0.0000 -0.0586 -0.3001 -0.1348 2 F :dxy 0.0734 0.0848 0.0811 0.0000 -1.3562 4.0458 0.5101 3 F :dxy 1.3646 -1.4094 -0.6743 0.0000 -0.8793 -0.2924 -0.3084 4 F :fxyz 0.0090 -0.0278 -0.0321 -0.0000 -0.1855 -0.1846 1.0469 5 F :fxyz -0.2207 1.2151 1.5748 0.0000 1.4555 0.7990 0.7521 6 F :g500 -0.0152 0.0456 -0.1261 -0.2194 0.1678 -0.5290 -0.0775 7 F :g500 -0.0152 0.0456 -0.1261 0.2194 0.1678 -0.5290 -0.0775 8 F :g500 0.0176 -0.0828 -0.2192 -0.0000 -0.6392 -0.7880 -0.8801 Orbital 8 1 F :dxy -3.8004 2 F :dxy 15.3052 3 F :dxy -0.4641 4 F :fxyz 0.0204 5 F :fxyz -0.0852 6 F :g500 -1.6228 7 F :g500 -1.6228 8 F :g500 -1.6056 Total CPU time used in SIRIUS : 0.67 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Wed Jan 22 20:04:11 2020 Host name : nazare089.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4707 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4470 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -197.0238372419694599 Iter. 1: Coupled cluster CC2 energy : -197.0237946653101346 Iter. 2: Coupled cluster CC2 energy : -197.0255540744763607 Iter. 3: Coupled cluster CC2 energy : -197.0257956567353972 Iter. 4: Coupled cluster CC2 energy : -197.0257408225962195 Iter. 5: Coupled cluster CC2 energy : -197.0257375901231001 Iter. 6: Coupled cluster CC2 energy : -197.0257389863485571 Iter. 7: Coupled cluster CC2 energy : -197.0257389829876900 CC2 energy converged to within 0.10D-07 is -197.025738982988 Final 2-norm of the CC vector function: 6.10738426D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4934467705 Total MP2 energy: -197.0238372420 Total CC2 energy: -197.0257389830 +--------------------------------------------+ ! 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: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6272348410 17.0679282474 2 0.7231347177 19.6774966385 3 1.1728057071 31.9136667001 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.398504142023228 @@ 1 2 -196.302604265300459 @@ 1 3 -195.852933275866860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7026 % Double Excitation Contribution : 2.2974 % ||T1||/||T2|| : 6.5213 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.697496 | | 7 7 | 1 1 | 128 | | 0.697496 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.058394 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.058394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.197689 Printed all double excitations greater than 0.030314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4194 % Double Excitation Contribution : 3.5806 % ||T1||/||T2|| : 5.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.685700 | | 7 7 | 1 1 | 128 | | 0.685700 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.063550 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.105442 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.063550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.196387 Printed all double excitations greater than 0.037845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.9137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5534 % Double Excitation Contribution : 4.4466 % ||T1||/||T2|| : 4.6356 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.928280 | | 5 5 | 1 1 | 85 | | -0.262164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | -0.044082 | | 6 1 6 1 | 1 1 1 2 | 113 28 | 6356 | -0.076486 | | 7 1 7 1 | 1 1 1 2 | 128 28 | 8156 | -0.076487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.195503 Printed all double excitations greater than 0.042174 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5887417009 16.0204766226 2 0.6096680386 16.5899112400 3 1.0974143871 29.8621645254 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.436997282126669 @@ 1 2 -196.416070944344881 @@ 1 3 -195.928324595869952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2607 % Double Excitation Contribution (+/-): 0.3905 % / 0.3489 % ||T1||/||T2|| : 11.5868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.698173 | | 7 7 | 1 1 | 128 | | 0.698173 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.041778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.199259 Printed all double excitations greater than 0.017197 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1477 % Double Excitation Contribution (+/-): 0.2311 % / 0.6212 % ||T1||/||T2|| : 10.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.701560 | | 7 7 | 1 1 | 128 | | -0.701560 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.047767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7668 % Double Excitation Contribution (+/-): 0.3959 % / 0.8373 % ||T1||/||T2|| : 8.9493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.878281 | | 5 5 | 1 1 | 85 | | 0.430564 | +-----------------------------------------------------------------------------+ | 6 1 6 1 | 1 1 1 2 | 113 28 | (+) 6356 | 0.024266 | | 6 1 6 1 | 1 1 1 2 | 113 28 | (-) 6356 | 0.033690 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (+) 8156 | 0.024266 | | 7 1 7 1 | 1 1 1 2 | 128 28 | (-) 8156 | 0.033690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198763 Printed all double excitations greater than 0.022210 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3284793447 8.9383776549 2 0.9633209327 26.2132960175 3 1.1567035586 31.4755049497 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.697259638242173 @@ 2 2 -196.062418050276847 @@ 2 3 -195.869035424401829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1151 % Double Excitation Contribution : 3.8849 % ||T1||/||T2|| : 4.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.977327 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | -0.040491 | | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.087807 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.039612 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.105066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2499 % Double Excitation Contribution : 3.7501 % ||T1||/||T2|| : 5.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.975930 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.097263 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.076397 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6540 % Double Excitation Contribution : 4.3460 % ||T1||/||T2|| : 4.6915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | -0.970616 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | 2243 | 0.079919 | | 1 1 2 1 | 24 20 1 1 | 54 20 | 2258 | 0.075839 | | 6 1 5 1 | 5 19 1 1 | 70 19 | 2158 | 0.058779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041694 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3165512146 8.6137967221 2 0.9418978123 25.6303432559 3 1.1462913942 31.1921755453 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.709187768406196 @@ 2 2 -196.083841170728306 @@ 2 3 -195.879447588745052 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7295 % Double Excitation Contribution (+/-): 0.4023 % / 0.8682 % ||T1||/||T2|| : 8.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.988086 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.037895 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.043791 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.045943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8468 % Double Excitation Contribution (+/-): 0.3647 % / 0.7885 % ||T1||/||T2|| : 9.2582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.981023 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.037850 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.030060 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.037623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5343 % Double Excitation Contribution (+/-): 0.4431 % / 1.0226 % ||T1||/||T2|| : 8.1993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.976262 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 20 1 1 | 39 20 | (+) 2243 | -0.028924 | | 1 1 2 1 | 9 20 1 1 | 39 20 | (-) 2243 | 0.040658 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (+) 2258 | -0.031614 | | 1 1 2 1 | 24 20 1 1 | 54 20 | (-) 2258 | 0.037717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024213 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3284792197 8.9383742531 2 0.9633206967 26.2132895963 3 1.1567034463 31.4755018949 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.697259763255460 @@ 3 2 -196.062418286251301 @@ 3 3 -195.869035536664825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1152 % Double Excitation Contribution : 3.8848 % ||T1||/||T2|| : 4.9740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.977327 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.039614 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.087808 | | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | -0.040493 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.105064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039420 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2499 % Double Excitation Contribution : 3.7501 % ||T1||/||T2|| : 5.0662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.975930 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.097261 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.076396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196214 Printed all double excitations greater than 0.038730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6539 % Double Excitation Contribution : 4.3461 % ||T1||/||T2|| : 4.6914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | -0.970615 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | 2243 | 0.075840 | | 1 1 3 1 | 16 20 1 1 | 54 20 | 2258 | 0.079920 | | 7 1 5 1 | 5 19 1 1 | 70 19 | 2158 | 0.058779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041695 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3165513948 8.6138016266 2 0.9418976489 25.6303388097 3 1.1462906101 31.1921542085 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.709187588168135 @@ 3 2 -196.083841334123463 @@ 3 3 -195.879448372858263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7294 % Double Excitation Contribution (+/-): 0.4023 % / 0.8682 % ||T1||/||T2|| : 8.8151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.988086 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.043792 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.045943 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.037895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198725 Printed all double excitations greater than 0.022544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8468 % Double Excitation Contribution (+/-): 0.3647 % / 0.7885 % ||T1||/||T2|| : 9.2581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.981022 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.037851 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.037623 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.030060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198843 Printed all double excitations greater than 0.021478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5344 % Double Excitation Contribution (+/-): 0.4431 % / 1.0226 % ||T1||/||T2|| : 8.1994 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.976263 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 20 1 1 | 39 20 | (+) 2243 | -0.031613 | | 1 1 3 1 | 1 20 1 1 | 39 20 | (-) 2243 | 0.037716 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (+) 2258 | -0.028924 | | 1 1 3 1 | 16 20 1 1 | 54 20 | (-) 2258 | 0.040656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.198529 Printed all double excitations greater than 0.024213 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6253454291 17.0165147341 2 0.6272347291 17.0679252040 3 1.3433678255 36.5548980340 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.400393553928836 @@ 4 2 -196.398504253865752 @@ 4 3 -195.682371157525296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2338 % Double Excitation Contribution : 2.7662 % ||T1||/||T2|| : 5.9288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.695470 | | 7 6 | 1 1 | 55 | | -0.695470 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.053025 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.053025 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.053025 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.053025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197214 Printed all double excitations greater than 0.033264 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9106 % Double Excitation Contribution : 3.0894 % ||T1||/||T2|| : 5.6008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.694664 | | 7 6 | 1 1 | 55 | | 0.694664 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.060693 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055619 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.060693 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution : 99.9643 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.005783 | | 3 2 | 1 1 | 17 | | 0.005783 | | 6 7 | 1 1 | 70 | | 0.010473 | | 6 7 | 3 1 | 72 | | 0.005161 | | 7 6 | 1 1 | 55 | | 0.010473 | | 7 6 | 3 1 | 57 | | 0.005161 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.999802 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.003780 Printed all double excitations greater than 0.199964 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6096680386 16.5899112400 2 0.6251045136 17.0099590918 3 1.3433663164 36.5548569698 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.416070944345478 @@ 4 2 -196.400634469356390 @@ 4 3 -195.682372666605914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1477 % Double Excitation Contribution (+/-): 0.2311 % / 0.6212 % ||T1||/||T2|| : 10.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.701560 | | 7 6 | 1 1 | 55 | | 0.701560 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.025155 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.022612 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.025155 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.022612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0373 % Double Excitation Contribution (+/-): 0.2403 % / 0.7224 % ||T1||/||T2|| : 10.1430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.701944 | | 7 6 | 1 1 | 55 | | 0.701944 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.029325 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.024196 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.029325 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.024196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199035 Printed all double excitations greater than 0.019623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1427 % Double Excitation Contribution (+/-): 0.0004 % / 99.8569 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.011464 | | 3 2 | 1 1 | 17 | | 0.011464 | | 6 7 | 1 1 | 70 | | -0.020848 | | 6 7 | 3 1 | 72 | | -0.010365 | | 7 6 | 1 1 | 55 | | 0.020848 | | 7 6 | 3 1 | 57 | | 0.010365 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.999269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.007556 Printed all double excitations greater than 0.199857 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3466261214 9.4321765661 2 0.3663229402 9.9681542694 3 1.1210732832 30.5059558380 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.679112861608360 @@ 5 2 -196.659416042837023 @@ 5 3 -195.904665699739240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8661 % Double Excitation Contribution : 3.1339 % ||T1||/||T2|| : 5.5596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694513 | | 3 7 | 1 1 | 129 | | -0.694510 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.045144 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.068756 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.045144 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.068755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196841 Printed all double excitations greater than 0.035406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5205 % Double Excitation Contribution : 3.4795 % ||T1||/||T2|| : 5.2668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.693666 | | 3 7 | 1 1 | 129 | | 0.693664 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.056073 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.070131 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.056073 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.070131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196490 Printed all double excitations greater than 0.037307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9729 % Double Excitation Contribution : 5.0271 % ||T1||/||T2|| : 4.3465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.943393 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.052379 | | 7 1 3 1 | 14 2 1 2 | 85 29 | 4089 | -0.088982 | | 1 1 5 1 | 14 2 1 2 | 100 29 | 4104 | -0.088982 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.056371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.194908 Printed all double excitations greater than 0.044842 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 Start vector guessed from diagonal ... selected element no.*** 3 1.20208331D+00 1.41884206D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.31954371 2 0.33788586 3 1.20208331 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.01418842 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3195233142 8.6946716673 2 0.3378852827 9.1943262469 3 1.0896496444 29.6508751276 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.706215668765225 @@ 5 2 -196.687853700271404 @@ 5 3 -195.936089338602869 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0734 % Double Excitation Contribution (+/-): 0.3166 % / 0.6100 % ||T1||/||T2|| : 10.3405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699910 | | 3 7 | 1 1 | 129 | | 0.699911 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023616 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.022164 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026012 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.022164 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026012 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.023617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199071 Printed all double excitations greater than 0.019252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9941 % Double Excitation Contribution (+/-): 0.2973 % / 0.7086 % ||T1||/||T2|| : 9.9204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.701501 | | 3 7 | 1 1 | 129 | | -0.701497 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.020845 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027501 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026499 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.027501 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.026499 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.020845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.6509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5315 % Double Excitation Contribution (+/-): 0.4963 % / 0.9721 % ||T1||/||T2|| : 8.1913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | -0.385548 | | 5 1 | 1 2 | 29 | | 0.897247 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 14 2 1 2 | 85 29 | (+) 4089 | -0.033540 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | 0.040761 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (+) 4104 | -0.033540 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | 0.040761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024236 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3346598420 9.1065575402 2 0.4733095149 12.8794070593 3 1.0292860201 28.0082973550 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.691079140989956 @@ 6 2 -196.552429468118817 @@ 6 3 -195.996452962883211 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9385 % Double Excitation Contribution : 3.0615 % ||T1||/||T2|| : 5.6271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.963006 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082142 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.066929 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4928 % Double Excitation Contribution : 3.5072 % ||T1||/||T2|| : 5.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.960391 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.090132 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.076729 | | 2 5 5 5 | 6 17 1 1 | 72 101 | 28260 | -0.038262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9729 % Double Excitation Contribution : 2.0271 % ||T1||/||T2|| : 6.9522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.699367 | | 4 7 | 1 1 | 109 | | -0.699376 | +-----------------------------------------------------------------------------+ | 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | 0.030168 | | 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.030168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197963 Printed all double excitations greater than 0.028475 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3178618969 8.6494622012 2 0.4703689528 12.7993902941 3 1.0094880169 27.4695662838 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.707877086127496 @@ 6 2 -196.555370030222576 @@ 6 3 -196.016250966064518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0290 % Double Excitation Contribution (+/-): 0.3032 % / 0.6678 % ||T1||/||T2|| : 10.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.976225 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.035971 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.028392 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.033404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8216 % Double Excitation Contribution (+/-): 0.3660 % / 0.8124 % ||T1||/||T2|| : 9.1576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.975572 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.042404 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.034595 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.038765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3756 % Double Excitation Contribution (+/-): 0.1919 % / 0.4325 % ||T1||/||T2|| : 12.6161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | 0.701445 | | 4 7 | 1 1 | 109 | | -0.701369 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 13 5 2 1 | 41 5 | (-) 613 | 0.003826 | | 5 2 1 1 | 27 12 1 2 | 27 27 | (-) 3745 | 0.004509 | | 5 2 1 1 | 24 12 2 2 | 52 27 | (-) 3770 | -0.004509 | | 6 2 2 1 | 10 5 1 1 | 66 5 | (-) 638 | -0.003826 | | 6 1 2 2 | 11 17 1 1 | 67 47 | (-) 6645 | -0.004183 | | 1 1 5 2 | 8 16 1 1 | 94 46 | (-) 6529 | -0.007129 | | 1 1 5 2 | 6 17 1 1 | 92 47 | (-) 6670 | 0.003296 | | 2 1 6 2 | 6 16 1 1 | 119 46 | (-) 6554 | 0.005638 | | 1 4 5 3 | 5 2 1 1 | 91 59 | (-) 8385 | -0.003272 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (+) 8269 | -0.004880 | | 2 4 6 3 | 5 1 1 1 | 118 58 | (-) 8269 | -0.005637 | | 2 4 6 3 | 3 2 1 1 | 116 59 | (-) 8410 | 0.004158 | | 3 4 7 3 | 15 1 1 1 | 143 58 | (-) 8294 | 0.007126 | | 5 6 1 5 | 24 6 1 1 | 24 71 | (-) 10034 | 0.005227 | | 5 6 1 5 | 21 8 1 1 | 21 73 | (-) 10317 | -0.004243 | | 5 6 1 5 | 6 9 2 1 | 34 74 | (-) 10473 | 0.003433 | | 6 6 2 5 | 3 9 1 1 | 59 74 | (-) 10498 | -0.003432 | | 7 6 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003282 | | 7 6 3 5 | 15 7 1 1 | 86 72 | (+) 10239 | 0.004938 | | 1 6 5 5 | 27 7 1 1 | 113 72 | (-) 10266 | -0.004973 | | 3 6 7 5 | 14 5 1 1 | 142 70 | (-) 10009 | -0.005227 | | 3 6 7 5 | 9 7 1 1 | 137 72 | (+) 10290 | -0.004628 | | 3 6 7 5 | 10 7 1 1 | 138 72 | (-) 10291 | 0.003837 | | 3 6 7 5 | 11 7 1 1 | 139 72 | (-) 10292 | 0.004070 | | 3 6 7 5 | 12 7 1 1 | 140 72 | (+) 10293 | -0.004879 | | 5 5 1 6 | 6 14 2 1 | 34 94 | (+) 13333 | -0.003781 | | 5 5 1 6 | 6 14 2 1 | 34 94 | (-) 13333 | -0.003611 | | 5 5 1 6 | 7 15 1 1 | 7 95 | (+) 13449 | 0.003194 | | 5 5 1 6 | 7 15 1 1 | 7 95 | (-) 13449 | 0.003937 | | 5 5 1 6 | 19 15 2 1 | 47 95 | (-) 13489 | -0.003789 | | 5 5 1 6 | 20 16 1 1 | 20 96 | (-) 13605 | 0.003782 | | 5 5 1 6 | 7 26 1 1 | 7 106 | (-) 15022 | 0.004062 | | 5 5 1 6 | 5 26 2 1 | 33 106 | (-) 15048 | 0.003561 | | 5 5 1 6 | 6 27 1 1 | 6 107 | (-) 15164 | -0.003966 | | 5 5 1 6 | 3 27 2 1 | 31 107 | (-) 15189 | 0.004927 | | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.004145 | | 6 5 2 6 | 2 25 1 1 | 58 105 | (-) 14930 | 0.004878 | | 6 5 2 6 | 15 27 1 1 | 71 107 | (-) 15229 | 0.003784 | | 6 5 2 6 | 13 28 1 1 | 69 108 | (-) 15370 | -0.003792 | | 7 5 3 6 | 3 14 1 1 | 74 94 | (+) 13373 | 0.003855 | | 1 5 5 6 | 15 13 1 1 | 101 93 | (+) 13257 | -0.004320 | | 1 5 5 6 | 15 13 1 1 | 101 93 | (-) 13257 | -0.004009 | | 1 5 5 6 | 13 14 1 1 | 99 94 | (-) 13398 | -0.003737 | | 1 5 5 6 | 12 26 1 1 | 98 106 | (+) 15113 | 0.007387 | | 1 5 5 6 | 12 26 1 1 | 98 106 | (-) 15113 | 0.003732 | | 2 5 6 6 | 13 13 1 1 | 126 93 | (-) 13282 | 0.003252 | | 2 5 6 6 | 12 14 1 1 | 125 94 | (-) 13424 | -0.004899 | | 2 5 6 6 | 10 15 1 1 | 123 95 | (+) 13565 | -0.004795 | | 2 5 6 6 | 12 25 1 1 | 125 105 | (-) 14997 | -0.003305 | | 1 1 6 1 | 21 15 1 2 | 102 42 | (+) 21446 | -0.005010 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.004497 | | 6 5 1 5 | 9 19 1 1 | 9 103 | (-) 28429 | 0.006769 | | 6 5 1 5 | 11 19 1 1 | 11 103 | (-) 28431 | -0.006366 | | 6 5 1 5 | 9 19 2 1 | 24 103 | (-) 28444 | 0.005606 | | 6 5 1 5 | 11 19 2 1 | 26 103 | (-) 28446 | -0.005920 | | 5 5 2 5 | 9 19 1 1 | 39 103 | (-) 28459 | -0.004697 | | 5 5 2 5 | 10 19 1 1 | 40 103 | (-) 28460 | -0.004657 | | 5 5 2 5 | 13 19 1 1 | 43 103 | (-) 28463 | -0.003847 | | 5 5 2 5 | 6 21 1 1 | 36 105 | (+) 28688 | -0.003234 | | 2 5 5 5 | 1 19 1 1 | 67 103 | (-) 28487 | 0.015502 | | 2 5 5 5 | 2 19 1 1 | 68 103 | (-) 28488 | 0.005059 | | 2 5 5 5 | 3 19 1 1 | 69 103 | (-) 28489 | 0.003813 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (+) 28402 | -0.005773 | | 1 5 6 5 | 17 18 1 1 | 98 102 | (-) 28402 | 0.008618 | | 1 5 6 5 | 21 18 1 1 | 102 102 | (-) 28406 | -0.004985 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (+) 28502 | -0.010279 | | 1 5 6 5 | 1 19 1 1 | 82 103 | (-) 28502 | 0.011996 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (+) 28503 | -0.004111 | | 1 5 6 5 | 2 19 1 1 | 83 103 | (-) 28503 | 0.004511 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (+) 28504 | -0.004124 | | 1 5 6 5 | 3 19 1 1 | 84 103 | (-) 28504 | 0.004525 | | 6 7 1 7 | 6 7 2 1 | 21 134 | (-) 32037 | -0.012015 | | 6 7 1 7 | 7 7 2 1 | 22 134 | (-) 32038 | -0.004521 | | 6 7 1 7 | 8 7 2 1 | 23 134 | (-) 32039 | -0.004552 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (+) 31952 | 0.005773 | | 5 7 2 7 | 22 6 1 1 | 52 133 | (-) 31952 | -0.008617 | | 5 7 2 7 | 24 6 1 1 | 54 133 | (-) 31954 | 0.004626 | | 5 7 2 7 | 26 6 1 1 | 56 133 | (+) 31956 | -0.003233 | | 5 7 2 7 | 26 6 1 1 | 56 133 | (-) 31956 | 0.004984 | | 5 7 2 7 | 6 7 1 1 | 36 134 | (-) 32052 | -0.015480 | | 5 7 2 7 | 7 7 1 1 | 37 134 | (-) 32053 | -0.005049 | | 5 7 2 7 | 8 7 1 1 | 38 134 | (-) 32054 | -0.003785 | | 2 7 5 7 | 13 6 1 1 | 79 133 | (+) 31979 | 0.003313 | | 2 7 5 7 | 13 6 1 1 | 79 133 | (-) 31979 | -0.005947 | | 2 7 5 7 | 15 6 1 1 | 81 133 | (-) 31981 | 0.005981 | | 1 7 6 7 | 13 6 1 1 | 94 133 | (-) 31994 | -0.006426 | | 1 7 6 7 | 14 6 1 1 | 95 133 | (+) 31995 | -0.004338 | | 1 7 6 7 | 15 6 1 1 | 96 133 | (+) 31996 | 0.003839 | | 1 7 6 7 | 15 6 1 1 | 96 133 | (-) 31996 | 0.006304 | | 4 7 7 7 | 1 6 1 1 | 109 133 | (-) 32009 | 0.004696 | | 4 7 7 7 | 2 6 1 1 | 110 133 | (-) 32010 | 0.004657 | | 4 7 7 7 | 5 6 1 1 | 113 133 | (-) 32013 | 0.003846 | | 5 3 3 2 | 19 15 1 1 | 57 31 | (+) 36597 | 0.005009 | | 7 7 1 6 | 15 6 2 1 | 30 60 | (+) 39934 | -0.010278 | | 8 7 2 6 | 1 6 1 1 | 31 60 | (+) 39935 | -0.004110 | | 8 7 2 6 | 2 6 1 1 | 32 60 | (+) 39936 | -0.004124 | | 1 7 7 6 | 21 5 1 1 | 110 59 | (+) 39898 | 0.007401 | | 1 7 7 6 | 18 11 1 1 | 107 65 | (-) 40591 | -0.003324 | | 1 7 7 6 | 24 12 1 1 | 113 66 | (-) 40713 | -0.004625 | | 8 1 1 3 | 7 6 2 1 | 15 44 | (+) 46431 | -0.004879 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (+) 48181 | -0.005775 | | 8 1 1 3 | 1 27 1 1 | 1 65 | (-) 48181 | 0.004973 | | 6 1 3 3 | 10 27 1 1 | 41 65 | (-) 48221 | 0.004069 | | 4 1 5 3 | 4 27 1 1 | 50 65 | (+) 48230 | 0.004627 | | 4 1 5 3 | 5 27 1 1 | 51 65 | (-) 48231 | -0.003836 | | 4 1 5 3 | 6 27 1 1 | 52 65 | (-) 48232 | 0.004243 | | 4 1 5 3 | 7 27 1 1 | 53 65 | (+) 48233 | 0.004879 | | 3 1 6 3 | 7 26 1 1 | 61 64 | (-) 48157 | -0.003281 | | 2 1 7 3 | 14 26 1 1 | 83 64 | (+) 48179 | -0.004938 | | 8 7 1 5 | 4 13 1 1 | 4 78 | (+) 49276 | -0.003781 | | 8 7 1 5 | 7 15 1 1 | 7 80 | (-) 49447 | -0.003789 | | 6 7 3 5 | 5 14 1 1 | 36 79 | (+) 49392 | 0.003195 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.004296 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.004586 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (+) 49158 | 0.004748 | | 4 7 5 5 | 8 11 1 1 | 54 76 | (-) 49158 | -0.005062 | | 3 7 6 5 | 2 11 1 1 | 56 76 | (-) 49160 | 0.003458 | | 3 7 6 5 | 14 15 1 1 | 68 80 | (+) 49508 | 0.004795 | | 3 5 6 7 | 13 12 1 1 | 67 100 | (-) 51187 | -0.003784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003161 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3346597733 9.1065556700 2 0.4733095906 12.8794091211 3 1.0292859283 28.0082948564 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.691079209719504 @@ 7 2 -196.552429392348870 @@ 7 3 -195.996453054703863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9385 % Double Excitation Contribution : 3.0615 % ||T1||/||T2|| : 5.6271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.963006 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037078 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082142 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.066929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196915 Printed all double excitations greater than 0.034994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4928 % Double Excitation Contribution : 3.5072 % ||T1||/||T2|| : 5.2453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.960391 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.076729 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.090132 | | 5 5 3 5 | 10 27 1 1 | 48 111 | 39140 | -0.038263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.196462 Printed all double excitations greater than 0.037455 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9728 % Double Excitation Contribution : 2.0272 % ||T1||/||T2|| : 6.9520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | -0.699378 | | 4 6 | 1 1 | 82 | | 0.699364 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.030168 | | 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.030170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028476 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3178619994 8.6494649907 2 0.4703691203 12.7993948529 3 1.0094893761 27.4696032687 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.707876983615165 @@ 7 2 -196.555369862692174 @@ 7 3 -196.016249606895542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0290 % Double Excitation Contribution (+/-): 0.3032 % / 0.6678 % ||T1||/||T2|| : 10.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.976225 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.028393 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.035971 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.033404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.199027 Printed all double excitations greater than 0.019708 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8216 % Double Excitation Contribution (+/-): 0.3660 % / 0.8124 % ||T1||/||T2|| : 9.1576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.975572 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.034594 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.038764 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.042403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198818 Printed all double excitations greater than 0.021711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3757 % Double Excitation Contribution (+/-): 0.1919 % / 0.4324 % ||T1||/||T2|| : 12.6165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.701408 | | 4 6 | 1 1 | 82 | | 0.701408 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 11 5 2 1 | 39 5 | (-) 611 | 0.003826 | | 5 3 1 1 | 21 5 2 1 | 49 5 | (-) 621 | 0.003826 | | 5 3 1 1 | 25 12 1 2 | 25 27 | (-) 3743 | 0.004509 | | 5 3 1 1 | 7 12 2 2 | 35 27 | (-) 3753 | 0.004509 | | 6 1 2 3 | 9 9 1 1 | 65 47 | (-) 6643 | -0.004158 | | 7 1 3 3 | 4 9 1 1 | 75 47 | (-) 6653 | -0.003272 | | 1 1 5 3 | 6 8 1 1 | 92 46 | (-) 6527 | -0.007126 | | 1 1 5 3 | 16 8 1 1 | 102 46 | (-) 6537 | -0.005636 | | 1 1 5 3 | 3 21 1 1 | 89 59 | (-) 8383 | -0.003296 | | 1 1 5 3 | 13 21 1 1 | 99 59 | (-) 8393 | -0.004183 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (+) 8267 | -0.004879 | | 2 1 6 3 | 3 20 1 1 | 116 58 | (-) 8267 | -0.005639 | | 2 1 6 3 | 13 20 1 1 | 126 58 | (-) 8277 | -0.007129 | | 5 7 1 5 | 7 6 1 1 | 7 71 | (-) 10017 | -0.005227 | | 5 7 1 5 | 2 8 1 1 | 2 73 | (+) 10298 | -0.004628 | | 5 7 1 5 | 3 8 1 1 | 3 73 | (-) 10299 | 0.003836 | | 5 7 1 5 | 4 8 1 1 | 4 73 | (-) 10300 | -0.004069 | | 5 7 1 5 | 5 8 1 1 | 5 73 | (+) 10301 | -0.004879 | | 5 7 1 5 | 4 9 2 1 | 32 74 | (-) 10471 | 0.003432 | | 5 7 1 5 | 14 9 2 1 | 42 74 | (-) 10481 | 0.003432 | | 7 7 3 5 | 1 7 1 1 | 72 72 | (-) 10225 | 0.003282 | | 7 7 3 5 | 15 7 1 1 | 86 72 | (-) 10239 | -0.004973 | | 1 7 5 5 | 8 7 1 1 | 94 72 | (+) 10247 | 0.004938 | | 3 7 7 5 | 12 5 1 1 | 140 70 | (-) 10007 | -0.005227 | | 3 7 7 5 | 8 7 1 1 | 136 72 | (-) 10289 | -0.004243 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.004292 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.004139 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (+) 13198 | 0.004748 | | 5 5 1 7 | 14 5 2 1 | 42 93 | (-) 13198 | -0.004877 | | 5 5 1 7 | 17 6 1 1 | 17 94 | (+) 13316 | 0.003781 | | 5 5 1 7 | 17 6 1 1 | 17 94 | (-) 13316 | 0.003560 | | 5 5 1 7 | 27 7 2 1 | 55 95 | (-) 13497 | 0.003784 | | 5 5 1 7 | 18 8 1 1 | 18 96 | (-) 13603 | 0.003792 | | 5 5 1 7 | 2 18 2 1 | 30 106 | (-) 15045 | 0.003611 | | 5 5 1 7 | 3 19 1 1 | 3 107 | (-) 15161 | -0.003937 | | 5 5 1 7 | 14 19 1 1 | 14 107 | (-) 15172 | -0.004899 | | 5 5 1 7 | 24 20 2 1 | 52 108 | (-) 15353 | 0.003782 | | 7 5 3 7 | 11 6 1 1 | 82 94 | (+) 13381 | 0.007386 | | 7 5 3 7 | 11 6 1 1 | 82 94 | (-) 13381 | 0.003732 | | 7 5 3 7 | 8 19 1 1 | 79 107 | (-) 15237 | -0.003788 | | 1 5 5 7 | 13 5 1 1 | 99 93 | (-) 13255 | -0.004062 | | 1 5 5 7 | 23 5 1 1 | 109 93 | (-) 13265 | -0.003305 | | 1 5 5 7 | 20 7 1 1 | 106 95 | (+) 13548 | -0.004795 | | 1 5 5 7 | 10 18 1 1 | 96 106 | (-) 15111 | 0.003737 | | 1 5 5 7 | 20 18 1 1 | 106 106 | (+) 15121 | 0.003855 | | 2 5 6 7 | 9 6 1 1 | 122 94 | (-) 13421 | -0.004927 | | 2 5 6 7 | 10 17 1 1 | 123 105 | (-) 14995 | -0.003251 | | 3 5 7 7 | 5 6 1 1 | 133 94 | (+) 13432 | -0.003194 | | 3 5 7 7 | 5 6 1 1 | 133 94 | (-) 13432 | -0.003965 | | 3 5 7 7 | 5 17 1 1 | 133 105 | (+) 15005 | -0.004320 | | 3 5 7 7 | 5 17 1 1 | 133 105 | (-) 15005 | -0.004008 | | 2 3 5 2 | 15 9 1 1 | 81 25 | (+) 19453 | -0.005009 | | 6 7 1 6 | 15 6 2 1 | 30 60 | (-) 23462 | 0.003321 | | 6 7 1 6 | 6 7 2 1 | 21 61 | (-) 23569 | -0.004625 | | 1 7 6 6 | 1 7 1 1 | 82 61 | (+) 23630 | 0.010279 | | 1 7 6 6 | 2 7 1 1 | 83 61 | (+) 23631 | 0.004111 | | 1 7 6 6 | 3 7 1 1 | 84 61 | (+) 23632 | 0.004124 | | 5 6 2 7 | 13 10 1 1 | 43 79 | (+) 25679 | -0.007402 | | 3 1 5 1 | 12 25 1 2 | 78 52 | (+) 32326 | -0.005009 | | 7 5 1 5 | 15 17 1 1 | 15 101 | (-) 37947 | 0.015481 | | 7 5 1 5 | 1 17 2 1 | 16 101 | (-) 37948 | 0.005049 | | 7 5 1 5 | 2 17 2 1 | 17 101 | (-) 37949 | 0.003785 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (+) 37962 | -0.010279 | | 7 5 1 5 | 15 17 2 1 | 30 101 | (-) 37962 | 0.012016 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (+) 37963 | -0.004111 | | 8 5 2 5 | 1 17 1 1 | 31 101 | (-) 37963 | 0.004521 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (+) 37964 | -0.004124 | | 8 5 2 5 | 2 17 1 1 | 32 101 | (-) 37964 | 0.004552 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (+) 37862 | -0.005773 | | 5 5 3 5 | 8 16 1 1 | 46 100 | (-) 37862 | 0.008618 | | 5 5 3 5 | 10 16 1 1 | 48 100 | (-) 37864 | 0.004625 | | 5 5 3 5 | 12 16 1 1 | 50 100 | (+) 37866 | 0.003233 | | 5 5 3 5 | 12 16 1 1 | 50 100 | (-) 37866 | -0.004984 | | 3 5 5 5 | 7 16 1 1 | 73 100 | (-) 37889 | 0.006427 | | 3 5 5 5 | 8 16 1 1 | 74 100 | (+) 37890 | 0.004338 | | 3 5 5 5 | 9 16 1 1 | 75 100 | (+) 37891 | -0.003839 | | 3 5 5 5 | 9 16 1 1 | 75 100 | (-) 37891 | -0.006305 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (+) 39282 | -0.005773 | | 3 5 5 5 | 8 28 1 1 | 74 112 | (-) 39282 | 0.008618 | | 3 5 5 5 | 12 28 1 1 | 78 112 | (-) 39286 | -0.004984 | | 4 5 6 5 | 7 16 1 1 | 88 100 | (+) 37904 | -0.003313 | | 4 5 6 5 | 7 16 1 1 | 88 100 | (-) 37904 | 0.005947 | | 1 5 7 5 | 1 16 1 1 | 90 100 | (-) 37906 | -0.005981 | | 1 5 7 5 | 14 16 1 1 | 103 100 | (-) 37919 | -0.004697 | | 1 5 7 5 | 15 16 1 1 | 104 100 | (-) 37920 | -0.004657 | | 1 5 7 5 | 18 16 1 1 | 107 100 | (-) 37923 | -0.003846 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | -0.004495 | | 1 5 7 5 | 12 28 1 1 | 101 112 | (-) 39309 | 0.005606 | | 1 5 7 5 | 14 28 1 1 | 103 112 | (-) 39311 | -0.005919 | | 1 5 7 5 | 27 28 1 1 | 116 112 | (-) 39324 | 0.006768 | | 7 6 1 6 | 2 1 1 1 | 2 113 | (-) 39326 | -0.006366 | | 7 6 1 6 | 15 1 1 1 | 15 113 | (-) 39339 | -0.004697 | | 7 6 1 6 | 1 1 2 1 | 16 113 | (-) 39340 | -0.004657 | | 7 6 1 6 | 4 1 2 1 | 19 113 | (-) 39343 | -0.003846 | | 7 6 1 6 | 12 3 1 1 | 12 115 | (+) 39568 | -0.003233 | | 5 6 3 6 | 5 1 1 1 | 43 113 | (-) 39367 | 0.011996 | | 5 6 3 6 | 6 1 1 1 | 44 113 | (-) 39368 | 0.004511 | | 5 6 3 6 | 7 1 1 1 | 45 113 | (-) 39369 | 0.004524 | | 5 6 3 6 | 20 1 1 1 | 58 113 | (-) 39382 | 0.015502 | | 5 6 3 6 | 21 1 1 1 | 59 113 | (-) 39383 | 0.005059 | | 5 6 3 6 | 22 1 1 1 | 60 113 | (-) 39384 | 0.003812 | | 7 1 2 2 | 1 14 1 1 | 17 44 | (+) 46433 | 0.004879 | | 6 4 3 3 | 11 8 1 1 | 42 65 | (+) 48222 | -0.004628 | | 6 4 3 3 | 12 8 1 1 | 43 65 | (-) 48223 | 0.003836 | | 6 4 3 3 | 13 8 1 1 | 44 65 | (-) 48224 | 0.004243 | | 6 4 3 3 | 14 8 1 1 | 45 65 | (+) 48225 | -0.004879 | | 3 4 6 3 | 7 7 1 1 | 61 64 | (-) 48157 | 0.003282 | | 3 4 6 3 | 15 8 1 1 | 69 65 | (-) 48249 | -0.004069 | | 2 4 7 3 | 6 7 1 1 | 75 64 | (+) 48171 | 0.004938 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (+) 48173 | -0.005775 | | 2 4 7 3 | 8 7 1 1 | 77 64 | (-) 48173 | 0.004973 | | 7 6 2 5 | 5 13 1 1 | 21 78 | (+) 49293 | -0.003781 | | 6 6 3 5 | 3 15 1 1 | 34 80 | (-) 49474 | 0.003784 | | 4 6 5 5 | 7 14 1 1 | 53 79 | (+) 49409 | 0.003194 | | 8 5 1 6 | 1 1 1 1 | 1 81 | (+) 49525 | -0.004795 | | 8 5 1 6 | 2 21 2 1 | 10 101 | (-) 51214 | 0.003788 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.004574 | | 7 5 2 6 | 6 17 1 1 | 22 97 | (-) 50890 | 0.005061 | | 7 5 2 6 | 8 17 1 1 | 24 97 | (-) 50892 | 0.003459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.003161 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3466260639 9.4321750029 2 0.3518674784 9.5748011467 3 1.4127452540 38.4427538964 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.679112919052614 @@ 8 2 -196.673871504553091 @@ 8 3 -195.612993729025078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8661 % Double Excitation Contribution : 3.1339 % ||T1||/||T2|| : 5.5596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694508 | | 3 6 | 1 1 | 55 | | 0.694515 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.058958 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.054943 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.058957 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.054943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196841 Printed all double excitations greater than 0.035406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9736 % Double Excitation Contribution : 3.0264 % ||T1||/||T2|| : 5.6606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694832 | | 3 6 | 1 1 | 55 | | -0.694832 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.059129 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.052174 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.059129 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.052174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196950 Printed all double excitations greater than 0.034793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1405 % Double Excitation Contribution : 99.8595 % ||T1||/||T2|| : 0.0375 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.007910 | | 2 7 | 3 1 | 72 | | 0.024650 | | 3 6 | 1 1 | 55 | | -0.007910 | | 3 6 | 3 1 | 57 | | 0.024650 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.706597 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.706596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.007496 Printed all double excitations greater than 0.199859 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3378853055 9.1943268671 2 0.3533283341 9.6145530514 3 1.4127527742 38.4429585326 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.687853677478614 @@ 8 2 -196.672410648889183 @@ 8 3 -195.612986208781280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9941 % Double Excitation Contribution (+/-): 0.2973 % / 0.7086 % ||T1||/||T2|| : 9.9204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701499 | | 3 6 | 1 1 | 55 | | 0.701499 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.020845 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028012 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.020845 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.025987 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028012 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020059 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9224 % Double Excitation Contribution (+/-): 0.3153 % / 0.7623 % ||T1||/||T2|| : 9.5810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701829 | | 3 6 | 1 1 | 55 | | -0.701829 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.021381 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.028425 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.021381 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.027863 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028425 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.027863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.198919 Printed all double excitations greater than 0.020762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4866 % Double Excitation Contribution (+/-): 5.1958 % / 94.3176 % ||T1||/||T2|| : 0.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.014463 | | 2 7 | 3 1 | 72 | | -0.045413 | | 3 6 | 1 1 | 55 | | -0.014463 | | 3 6 | 3 1 | 57 | | 0.045413 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | -0.227907 | | 1 8 6 6 | 8 2 1 1 | 89 82 | (-) 21497 | -0.686710 | | 3 5 5 6 | 15 10 1 1 | 81 90 | (-) 35873 | 0.686710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.013951 Printed all double excitations greater than 0.199513 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -197.0257389829876900 Iter. 1: Coupled cluster CCSD energy : -197.0189309823037718 Iter. 2: Coupled cluster CCSD energy : -197.0231569688236277 Iter. 3: Coupled cluster CCSD energy : -197.0239325210914956 Iter. 4: Coupled cluster CCSD energy : -197.0238803019618672 Iter. 5: Coupled cluster CCSD energy : -197.0238835497296748 Iter. 6: Coupled cluster CCSD energy : -197.0238828319066897 Iter. 7: Coupled cluster CCSD energy : -197.0238825697409482 Iter. 8: Coupled cluster CCSD energy : -197.0238825069213249 Iter. 9: Coupled cluster CCSD energy : -197.0238824874174952 Iter. 10: Coupled cluster CCSD energy : -197.0238824848164541 CCSD energy converged to within 0.10D-07 is -197.023882484816 Final 2-norm of the CC vector function: 1.82183960D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4934467705 Total RSTAR energy: -197.0257389830 Total CCSD energy: -197.0238824848 +--------------------------------------------+ ! 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: 54875 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 0.6285417548 17.1034911828 2 0.7386459812 20.0995795903 3 1.0059460357 27.3731840711 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.395340729982394 @@ 1 2 -196.285236503589175 @@ 1 3 -196.017936449146987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5771 % Double Excitation Contribution : 2.4229 % ||T1||/||T2|| : 6.3461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.696833 | | 7 7 | 1 1 | 128 | | 0.696834 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.060526 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.060524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197562 Printed all double excitations greater than 0.031131 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9607 % Double Excitation Contribution : 3.0393 % ||T1||/||T2|| : 5.6482 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.685788 | | 7 7 | 1 1 | 128 | | 0.685788 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.059089 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.087093 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.059089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.196937 Printed all double excitations greater than 0.034867 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6270 % Double Excitation Contribution : 99.3730 % ||T1||/||T2|| : 0.0794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.062808 | | 2 2 | 1 1 | 55 | | 0.029152 | | 3 3 | 1 1 | 70 | | 0.029175 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.326440 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.326826 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.468140 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.236943 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | 0.468717 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | 0.237278 | | 2 3 7 6 | 1 1 1 1 | 70 55 | 53633 | -0.305286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9293 Printed all single excitations greater than 0.015837 Printed all double excitations greater than 0.199372 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 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 0.5893055826 16.0358206250 2 0.6109682984 16.6252931077 3 1.0679384421 29.0600832600 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.434576902225075 @@ 1 2 -196.412914186421034 @@ 1 3 -195.955944042738054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3170 % Double Excitation Contribution (+/-): 0.3618 % / 0.3213 % ||T1||/||T2|| : 12.0583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.697923 | | 7 7 | 1 1 | 128 | | 0.697923 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.039999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199316 Printed all double excitations greater than 0.016529 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1873 % Double Excitation Contribution (+/-): 0.1767 % / 0.6360 % ||T1||/||T2|| : 11.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.701434 | | 7 7 | 1 1 | 128 | | -0.701434 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.047526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2065 % Double Excitation Contribution (+/-): 97.4720 % / 0.3214 % ||T1||/||T2|| : 0.1502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.093576 | | 2 2 | 1 1 | 55 | | -0.067325 | | 3 3 | 1 1 | 70 | | -0.067325 | | 5 5 | 1 1 | 85 | | 0.046726 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.967540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.029709 Printed all double excitations greater than 0.197781 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.3392155113 9.2305236070 2 0.9690372476 26.3688448587 3 1.0173952113 27.6847319888 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.684666973551344 @@ 2 2 -196.054845237197611 @@ 2 3 -196.006487273487608 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5716 % Double Excitation Contribution : 3.4284 % ||T1||/||T2|| : 5.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.979104 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.074818 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.040455 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.097900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2121 % Double Excitation Contribution : 4.7879 % ||T1||/||T2|| : 4.4594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.969156 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | 11615 | -0.091928 | | 2 5 1 5 | 15 17 2 1 | 30 101 | 11630 | -0.064322 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.093695 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | 0.049486 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.047563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0910 % Double Excitation Contribution : 99.9090 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.022125 | | 1 2 | 2 1 | 32 | | 0.008568 | | 2 1 | 1 2 | 16 | | -0.015713 | | 5 6 | 2 1 | 82 | | -0.008838 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.248080 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.468289 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.773489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.006033 Printed all double excitations greater than 0.199909 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.3260957369 8.8735163868 2 0.9476628802 25.7872187344 3 0.9804387063 26.6790943319 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.697786747888472 @@ 2 2 -196.076219604625180 @@ 2 3 -196.043443778501086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9609 % Double Excitation Contribution (+/-): 0.2789 % / 0.7601 % ||T1||/||T2|| : 9.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.988460 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.030235 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.038444 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.042895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7607 % Double Excitation Contribution (+/-): 0.3403 % / 0.8990 % ||T1||/||T2|| : 8.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.978639 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 15 17 1 1 | 15 101 | (-) 11615 | 0.035837 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (+) 11630 | -0.022963 | | 2 5 1 5 | 15 17 2 1 | 30 101 | (-) 11630 | 0.033286 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.023917 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.033994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2378 % Double Excitation Contribution (+/-): 56.2028 % / 43.5594 % ||T1||/||T2|| : 0.0488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.031443 | | 2 1 | 1 2 | 16 | | 0.017631 | | 5 6 | 2 1 | 82 | | 0.031136 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.469762 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.707270 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.215574 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.333768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.009752 Printed all double excitations greater than 0.199762 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.3392155115 9.2305236131 2 0.9690372477 26.3688448616 3 1.0173952112 27.6847319864 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.684666973328149 @@ 3 2 -196.054845237092451 @@ 3 3 -196.006487273575885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5716 % Double Excitation Contribution : 3.4284 % ||T1||/||T2|| : 5.3074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.979104 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.040455 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.074818 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.097900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.196542 Printed all double excitations greater than 0.037032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2121 % Double Excitation Contribution : 4.7879 % ||T1||/||T2|| : 4.4594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.969156 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | 12766 | -0.091928 | | 5 5 7 5 | 19 26 1 1 | 107 110 | 12751 | -0.064322 | | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | 0.049486 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.093695 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.047563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043762 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0910 % Double Excitation Contribution : 99.9090 % ||T1||/||T2|| : 0.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.022125 | | 1 3 | 2 1 | 40 | | 0.008568 | | 3 1 | 1 2 | 16 | | -0.015713 | | 5 7 | 2 1 | 90 | | -0.008838 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.468286 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.248077 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.773492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9381 Printed all single excitations greater than 0.006033 Printed all double excitations greater than 0.199909 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.3260957363 8.8735163685 2 0.9476628803 25.7872187364 3 0.9804387069 26.6790943470 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.697786748559821 @@ 3 2 -196.076219604552364 @@ 3 3 -196.043443777945413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9609 % Double Excitation Contribution (+/-): 0.2789 % / 0.7601 % ||T1||/||T2|| : 9.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.988460 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.038444 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.042895 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.030235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7607 % Double Excitation Contribution (+/-): 0.3403 % / 0.8990 % ||T1||/||T2|| : 8.9271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.978639 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 6 27 1 1 | 6 111 | (-) 12766 | 0.035837 | | 5 5 7 5 | 19 26 1 1 | 107 110 | (-) 12751 | 0.033286 | | 3 5 2 6 | 6 17 1 1 | 22 97 | (+) 24558 | 0.022963 | | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.033994 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.023917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2378 % Double Excitation Contribution (+/-): 56.2028 % / 43.5594 % ||T1||/||T2|| : 0.0488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.031443 | | 3 1 | 1 2 | 16 | | 0.017632 | | 5 7 | 2 1 | 90 | | 0.031136 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.215635 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.469701 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.707270 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.333829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.009752 Printed all double excitations greater than 0.199762 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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 0.6269881809 17.0612162853 2 0.6285411767 17.1034754523 3 0.9878442504 26.8806094367 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.396894303925649 @@ 4 2 -196.395341308067600 @@ 4 3 -196.036038234437768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1131 % Double Excitation Contribution : 2.8869 % ||T1||/||T2|| : 5.7999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.694805 | | 7 6 | 1 1 | 55 | | -0.694805 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.054323 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.054323 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.054323 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.054323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197092 Printed all double excitations greater than 0.033982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7122 % Double Excitation Contribution : 3.2878 % ||T1||/||T2|| : 5.4236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.693739 | | 7 6 | 1 1 | 55 | | 0.693739 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.064628 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.055891 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.064628 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.055891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.196685 Printed all double excitations greater than 0.036265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0503 % Double Excitation Contribution : 99.9497 % ||T1||/||T2|| : 0.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.014466 | | 3 2 | 1 1 | 17 | | 0.014466 | | 6 7 | 1 1 | 70 | | -0.006215 | | 7 6 | 1 1 | 55 | | -0.006215 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.787589 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.350927 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.350927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9312 Printed all single excitations greater than 0.004488 Printed all double excitations greater than 0.199950 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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 0.6109682984 16.6252931077 2 0.6264373961 17.0462286688 3 0.9477277455 25.7889838086 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.412914186421034 @@ 4 2 -196.397445088716580 @@ 4 3 -196.076154739341490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1873 % Double Excitation Contribution (+/-): 0.1767 % / 0.6360 % ||T1||/||T2|| : 11.0473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.701434 | | 7 6 | 1 1 | 55 | | 0.701434 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.026097 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021429 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.026097 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.021429 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018030 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0668 % Double Excitation Contribution (+/-): 0.1811 % / 0.7521 % ||T1||/||T2|| : 10.3034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.701800 | | 7 6 | 1 1 | 55 | | 0.701800 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.031270 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.021933 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.031270 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.021933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019320 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0367 % Double Excitation Contribution (+/-): 0.1467 % / 99.8166 % ||T1||/||T2|| : 0.0192 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.007550 | | 3 2 | 1 1 | 17 | | 0.007550 | | 6 7 | 1 1 | 70 | | 0.010760 | | 7 6 | 1 1 | 55 | | -0.010760 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.797428 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.345745 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.345745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.003834 Printed all double excitations greater than 0.199963 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 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 0.3512955640 9.5592385639 2 0.3726329324 10.1398578939 3 1.0950060639 29.7966307161 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.672586920794288 @@ 5 2 -196.651249552377891 @@ 5 3 -195.928876420951724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9135 % Double Excitation Contribution : 3.0865 % ||T1||/||T2|| : 5.6035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694505 | | 3 7 | 1 1 | 129 | | -0.694505 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.039809 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.070742 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.039809 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.070742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6884 % Double Excitation Contribution : 3.3116 % ||T1||/||T2|| : 5.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.694136 | | 3 7 | 1 1 | 129 | | 0.694136 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.050693 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.069823 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.050693 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.069823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196660 Printed all double excitations greater than 0.036396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.1327 % Double Excitation Contribution : 90.8673 % ||T1||/||T2|| : 0.3170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 87 | | 0.155170 | | 5 1 | 1 2 | 29 | | -0.256552 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | 0.574231 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | 0.280856 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.574199 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.280840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9524 Printed all single excitations greater than 0.060441 Printed all double excitations greater than 0.190649 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 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 0.3228983664 8.7865115086 2 0.3422843900 9.3140320446 3 1.0423714720 28.3643706141 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.700984118427129 @@ 5 2 -196.681598094844077 @@ 5 3 -195.981511012815162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1683 % Double Excitation Contribution (+/-): 0.2507 % / 0.5809 % ||T1||/||T2|| : 10.9196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.699923 | | 3 7 | 1 1 | 129 | | 0.699922 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.021474 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.020269 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026298 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.020269 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.026298 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.021474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0995 % Double Excitation Contribution (+/-): 0.2141 % / 0.6863 % ||T1||/||T2|| : 10.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.701660 | | 3 7 | 1 1 | 129 | | -0.701662 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026667 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.026371 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.026667 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.026371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0016 % Double Excitation Contribution (+/-): 0.0732 % / 99.9252 % ||T1||/||T2|| : 0.0040 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 3 1 | 89 | | -0.001091 | | 2 6 | 1 1 | 114 | | -0.001397 | | 2 6 | 2 1 | 115 | | 0.001312 | | 2 6 | 3 1 | 116 | | -0.000895 | | 3 7 | 1 1 | 129 | | 0.001394 | | 3 7 | 2 1 | 130 | | -0.001312 | | 3 7 | 3 1 | 131 | | 0.000897 | | 6 2 | 1 1 | 57 | | 0.001455 | | 7 3 | 1 1 | 72 | | -0.001467 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.673495 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.673498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9525 Printed all single excitations greater than 0.000792 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.3391002687 9.2273876985 2 0.4802856626 13.0692376961 3 1.0251021976 27.8944497537 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.684782216073671 @@ 6 2 -196.543596822197145 @@ 6 3 -195.998780287203829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9722 % Double Excitation Contribution : 3.0278 % ||T1||/||T2|| : 5.6593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.961227 | | 1 6 | 2 1 | 83 | | 0.200929 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.082592 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.060794 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.037970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7094 % Double Excitation Contribution : 3.2906 % ||T1||/||T2|| : 5.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | -0.199342 | | 1 6 | 2 1 | 83 | | 0.959154 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.088432 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.068092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7608 % Double Excitation Contribution : 3.2392 % ||T1||/||T2|| : 5.4655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | -0.695001 | | 4 7 | 1 1 | 109 | | -0.695004 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.043361 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.043361 | | 2 5 5 5 | 1 19 1 1 | 67 103 | 28487 | 0.037327 | | 5 7 2 7 | 6 7 1 1 | 36 134 | 32052 | 0.037327 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.043361 | | 7 5 2 7 | 13 9 1 1 | 29 97 | 50897 | -0.043362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.035996 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.3215757608 8.7505215793 2 0.4768123906 12.9747251556 3 1.0061851916 27.3796918351 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.702306724031104 @@ 6 2 -196.547070094255872 @@ 6 3 -196.017697293214383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1094 % Double Excitation Contribution (+/-): 0.2335 % / 0.6571 % ||T1||/||T2|| : 10.5494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.975363 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.037104 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.024212 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.031529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9791 % Double Excitation Contribution (+/-): 0.2648 % / 0.7561 % ||T1||/||T2|| : 9.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.974752 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.041026 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.028005 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.035002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0278 % Double Excitation Contribution (+/-): 0.2467 % / 0.7254 % ||T1||/||T2|| : 10.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 3 1 | 84 | | 0.700123 | | 4 7 | 1 1 | 109 | | -0.700057 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | 0.030384 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (+) 49157 | 0.026543 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | -0.030243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019720 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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 0.3391002687 9.2273876971 2 0.4802856626 13.0692376954 3 1.0251021976 27.8944497546 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.684782216123125 @@ 7 2 -196.543596822221900 @@ 7 3 -195.998780287171229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9722 % Double Excitation Contribution : 3.0278 % ||T1||/||T2|| : 5.6593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.961227 | | 1 7 | 2 1 | 91 | | 0.200929 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.037970 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.082592 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.060794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196949 Printed all double excitations greater than 0.034801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7094 % Double Excitation Contribution : 3.2906 % ||T1||/||T2|| : 5.4212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | -0.199342 | | 1 7 | 2 1 | 91 | | 0.959154 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.068092 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.088432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7608 % Double Excitation Contribution : 3.2392 % ||T1||/||T2|| : 5.4655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | -0.695005 | | 4 6 | 1 1 | 82 | | 0.695000 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.043362 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.043361 | | 7 5 1 5 | 15 17 1 1 | 15 101 | 37947 | -0.037327 | | 5 6 3 6 | 20 1 1 1 | 58 113 | 39382 | 0.037327 | | 6 6 3 5 | 14 11 1 1 | 45 76 | 49149 | 0.043360 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | 0.043362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.035996 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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 0.3215757606 8.7505215752 2 0.4768123911 12.9747251715 3 1.0061851904 27.3796918035 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.702306724184041 @@ 7 2 -196.547070093671124 @@ 7 3 -196.017697294373392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1094 % Double Excitation Contribution (+/-): 0.2335 % / 0.6571 % ||T1||/||T2|| : 10.5494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.975363 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.024212 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.037104 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.031529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.199107 Printed all double excitations greater than 0.018874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9791 % Double Excitation Contribution (+/-): 0.2648 % / 0.7561 % ||T1||/||T2|| : 9.8462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.974752 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.028005 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.035002 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.041026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198976 Printed all double excitations greater than 0.020208 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0278 % Double Excitation Contribution (+/-): 0.2467 % / 0.7254 % ||T1||/||T2|| : 10.0927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 3 1 | 92 | | 0.700090 | | 4 6 | 1 1 | 82 | | 0.700090 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (+) 13197 | 0.026543 | | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | -0.030384 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | 0.030243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019720 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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 0.3512955030 9.5592369031 2 0.3566923547 9.7060927088 3 1.0758413700 29.2751328671 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.672586981824537 @@ 8 2 -196.667190130104672 @@ 8 3 -195.948041114851037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9135 % Double Excitation Contribution : 3.0865 % ||T1||/||T2|| : 5.6035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694506 | | 3 6 | 1 1 | 55 | | 0.694506 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.059741 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.050809 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.059741 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.050809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.196889 Printed all double excitations greater than 0.035137 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0587 % Double Excitation Contribution : 2.9413 % ||T1||/||T2|| : 5.7444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.694950 | | 3 6 | 1 1 | 55 | | -0.694950 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.059797 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.048100 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.059797 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.048100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.197037 Printed all double excitations greater than 0.034300 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0067 % Double Excitation Contribution : 99.9933 % ||T1||/||T2|| : 0.0082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 2 1 | 71 | | -0.002555 | | 2 7 | 3 1 | 72 | | 0.004479 | | 3 6 | 2 1 | 56 | | -0.002555 | | 3 6 | 3 1 | 57 | | 0.004479 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.602174 | | 1 8 6 6 | 8 3 1 1 | 89 83 | 21613 | 0.302746 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | 0.602169 | | 3 5 5 6 | 15 11 1 1 | 81 91 | 35989 | 0.302744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199993 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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 0.3422843979 9.3140322601 2 0.3583790964 9.7519912849 3 1.0256931816 27.9105312464 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.681598086924083 @@ 8 2 -196.665503388418131 @@ 8 3 -195.998189303202878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0995 % Double Excitation Contribution (+/-): 0.2141 % / 0.6863 % ||T1||/||T2|| : 10.4905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.701661 | | 3 6 | 1 1 | 55 | | 0.701661 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.028277 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.024762 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028277 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.024762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018979 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0421 % Double Excitation Contribution (+/-): 0.2287 % / 0.7292 % ||T1||/||T2|| : 10.1682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.702071 | | 3 6 | 1 1 | 55 | | -0.702071 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.028176 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.025888 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.028176 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.025888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199040 Printed all double excitations greater than 0.019575 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0102 % Double Excitation Contribution (+/-): 90.4681 % / 9.5217 % ||T1||/||T2|| : 0.0101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.006180 | | 2 7 | 3 1 | 72 | | -0.002777 | | 3 6 | 1 1 | 55 | | -0.006180 | | 3 6 | 3 1 | 57 | | 0.002777 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.912070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9121 Printed all single excitations greater than 0.002019 Printed all double excitations greater than 0.199990 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -197.0238824848164541 Iter. 1: Coupled cluster CC3 energy : -197.0360307419771857 Iter. 2: Coupled cluster CC3 energy : -197.0357351158145036 Iter. 3: Coupled cluster CC3 energy : -197.0358547136451079 Iter. 4: Coupled cluster CC3 energy : -197.0358934857632960 Iter. 5: Coupled cluster CC3 energy : -197.0358845508354477 Iter. 6: Coupled cluster CC3 energy : -197.0358845043270151 Iter. 7: Coupled cluster CC3 energy : -197.0358846639952901 Iter. 8: Coupled cluster CC3 energy : -197.0358846306343708 Iter. 9: Coupled cluster CC3 energy : -197.0358846323629507 CC3 energy converged to within 0.10D-07 is -197.035884632363 Final 2-norm of the CC vector function: 1.48101101D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -196.4934467705 Total RSTAR energy: -197.0238824848 Total CC3 energy: -197.0358846324 +--------------------------------------------+ ! 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: 54875 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= 1.005946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6292258575 17.1221065639 2 0.7316210921 19.9084226344 3 0.7364213265 20.0390436569 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.406658774840793 @@ 1 2 -196.304263540218699 @@ 1 3 -196.299463305822229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7091 % Double Excitation Contribution : 3.2909 % ||T1||/||T2|| : 5.4209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.693671 | | 7 7 | 1 1 | 128 | | 0.693671 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.073125 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.073125 | | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | 0.036890 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.036890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196682 Printed all double excitations greater than 0.036282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1999 % Double Excitation Contribution : 99.8001 % ||T1||/||T2|| : 0.0448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.010060 | | 3 3 | 1 1 | 70 | | -0.010060 | | 6 6 | 1 1 | 113 | | -0.029902 | | 7 7 | 1 1 | 128 | | 0.029900 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.267299 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.267300 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.550804 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.224085 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.550805 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.224084 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.202824 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.202825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.008942 Printed all double excitations greater than 0.199800 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4744 % Double Excitation Contribution : 5.5256 % ||T1||/||T2|| : 4.1349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.677089 | | 7 7 | 1 1 | 128 | | 0.677089 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.074341 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.117576 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.074341 | | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.048909 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.073029 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | -0.048910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.194396 Printed all double excitations greater than 0.047013 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= 0.736421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629084 17.118233 2 0.736098 20.030255 3 0.752364 20.472857 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= 0.752364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629091 17.118430 2 0.736121 20.030867 3 0.751258 20.442759 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= 0.751258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629089 17.118379 2 0.736117 20.030753 3 0.751331 20.444749 Converged root to diff. -0.000073 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.284553894251417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8098 % Double Excitation Contribution : 3.1902 % ||T1||/||T2|| : 5.5087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.694037 | | 7 7 | 1 1 | 128 | | 0.694037 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.072097 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.072097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196784 Printed all double excitations greater than 0.035722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1220 % Double Excitation Contribution : 4.8780 % ||T1||/||T2|| : 4.4159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.679488 | | 7 7 | 1 1 | 128 | | 0.679488 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.073135 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.114603 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.073135 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.057027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.195061 Printed all double excitations greater than 0.044173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1414 % Double Excitation Contribution : 99.8586 % ||T1||/||T2|| : 0.0376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.010544 | | 3 3 | 1 1 | 70 | | -0.010544 | | 6 6 | 1 1 | 113 | | -0.024335 | | 7 7 | 1 1 | 128 | | 0.024335 | +-----------------------------------------------------------------------------+ | 2 2 6 6 | 1 1 1 1 | 114 114 | 33850 | -0.267826 | | 3 3 7 7 | 1 1 1 1 | 129 129 | 35680 | 0.267826 | | 1 1 6 6 | 1 1 1 1 | 82 82 | 40994 | 0.548467 | | 1 1 6 6 | 2 1 1 1 | 83 82 | 41076 | 0.230275 | | 1 1 7 7 | 1 1 1 1 | 90 90 | 48472 | -0.548467 | | 1 1 7 7 | 2 1 1 1 | 91 90 | 48562 | -0.230275 | | 3 3 6 6 | 1 1 1 1 | 55 55 | 52703 | -0.201960 | | 2 2 7 7 | 1 1 1 1 | 70 70 | 53648 | 0.201960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.007522 Printed all double excitations greater than 0.199859 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= 0.736117 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629084 17.118259 2 0.736099 20.030270 Converged root to diff. 0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.299785725063998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8130 % Double Excitation Contribution : 3.1870 % ||T1||/||T2|| : 5.5116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.694049 | | 7 7 | 1 1 | 128 | | 0.694049 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.072047 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.072047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196787 Printed all double excitations greater than 0.035704 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1432 % Double Excitation Contribution : 4.8568 % ||T1||/||T2|| : 4.4260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.679565 | | 7 7 | 1 1 | 128 | | 0.679565 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | -0.073070 | | 7 6 7 6 | 1 1 1 1 | 128 113 | 8241 | -0.114429 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.073070 | | 3 2 7 6 | 1 1 1 1 | 129 114 | 35665 | -0.056323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195083 Printed all double excitations greater than 0.044076 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629030 17.116783 Converged root to diff. 0.000054 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.406854400916473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8471 % Double Excitation Contribution : 3.1529 % ||T1||/||T2|| : 5.5423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | -0.694174 | | 7 7 | 1 1 | 128 | | 0.694174 | +-----------------------------------------------------------------------------+ | 6 6 6 6 | 1 1 1 1 | 113 113 | 6441 | 0.071657 | | 7 7 7 7 | 1 1 1 1 | 128 128 | 8256 | -0.071657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.196822 Printed all double excitations greater than 0.035513 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 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= 1.067938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5930564856 16.1378878874 2 0.6133508411 16.6901253936 3 0.7746025158 21.0780066676 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -196.442828146780073 @@ 1 2 -196.422533791228943 @@ 1 3 -196.261282116557140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0460 % Double Excitation Contribution (+/-): 0.5809 % / 0.3731 % ||T1||/||T2|| : 10.1892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.697025 | | 7 7 | 1 1 | 128 | | 0.697025 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.052149 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.027204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8391 % Double Excitation Contribution (+/-): 0.2193 % / 0.9416 % ||T1||/||T2|| : 9.2270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.700141 | | 7 7 | 1 1 | 128 | | -0.700141 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.060575 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.032563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.198836 Printed all double excitations greater than 0.021549 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2004 % Double Excitation Contribution (+/-): 98.6199 % / 0.1797 % ||T1||/||T2|| : 0.1102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.074189 | | 7 7 | 1 1 | 128 | | 0.074189 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.981801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.021913 Printed all double excitations greater than 0.198796 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= 0.774603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592557 16.124308 2 0.612989 16.680279 3 0.802963 21.849736 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= 0.802963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592599 16.125438 2 0.613024 16.681231 3 0.800527 21.783457 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= 0.800527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592592 16.125260 2 0.613017 16.681045 3 0.800738 21.789188 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= 0.800738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592593 16.125276 2 0.613018 16.681061 3 0.800720 21.788691 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -196.235164931821998 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0829 % Double Excitation Contribution (+/-): 0.5471 % / 0.3700 % ||T1||/||T2|| : 10.3941 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.697151 | | 7 7 | 1 1 | 128 | | 0.697151 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050887 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.023819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199081 Printed all double excitations greater than 0.019153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8855 % Double Excitation Contribution (+/-): 0.2161 % / 0.8985 % ||T1||/||T2|| : 9.4193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.700312 | | 7 7 | 1 1 | 128 | | -0.700312 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.059362 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.029118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021114 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8924 % Double Excitation Contribution (+/-): 98.9182 % / 0.1895 % ||T1||/||T2|| : 0.0949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.023166 | | 3 3 | 1 1 | 70 | | -0.023166 | | 6 6 | 1 1 | 113 | | 0.062360 | | 7 7 | 1 1 | 128 | | 0.062360 | +-----------------------------------------------------------------------------+ | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | 0.982497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.018893 Printed all double excitations greater than 0.199106 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= 0.613018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592329 16.118084 2 0.612820 16.675690 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= 0.612820 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592328 16.118070 2 0.612820 16.675677 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -196.423064760701578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1018 % Double Excitation Contribution (+/-): 0.5303 % / 0.3679 % ||T1||/||T2|| : 10.5043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.697216 | | 7 7 | 1 1 | 128 | | 0.697216 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050156 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.022248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199100 Printed all double excitations greater than 0.018954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9097 % Double Excitation Contribution (+/-): 0.2141 % / 0.8762 % ||T1||/||T2|| : 9.5245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.700400 | | 7 7 | 1 1 | 128 | | -0.700400 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (-) 8241 | -0.058562 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (-) 35665 | -0.027569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020884 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592297 16.117233 Converged root to diff. 0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -196.443587187218498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1031 % Double Excitation Contribution (+/-): 0.5293 % / 0.3676 % ||T1||/||T2|| : 10.5119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 113 | | 0.697223 | | 7 7 | 1 1 | 128 | | 0.697223 | +-----------------------------------------------------------------------------+ | 7 6 7 6 | 1 1 1 1 | 128 113 | (+) 8241 | -0.050101 | | 3 2 7 6 | 1 1 1 1 | 129 114 | (+) 35665 | -0.022198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018941 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 1.017395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3415386195 9.2937385973 2 0.7313930577 19.9022175003 3 0.8664660338 23.5777401502 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.694346012878640 @@ 2 2 -196.304491574708663 @@ 2 3 -196.169418598576897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7027 % Double Excitation Contribution : 5.2973 % ||T1||/||T2|| : 4.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.969443 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.107413 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.048105 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.131418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution : 99.9382 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.016358 | | 5 6 | 1 1 | 81 | | 0.014499 | | 5 6 | 2 1 | 82 | | -0.009862 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.584601 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.746281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.004973 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6135 % Double Excitation Contribution : 97.3865 % ||T1||/||T2|| : 0.1638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.042337 | | 5 6 | 2 1 | 82 | | -0.151972 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.656137 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.479069 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.415367 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.238306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.032333 Printed all double excitations greater than 0.197369 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= 0.866466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341124 9.282449 2 0.745955 20.298461 3 0.878621 23.908486 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= 0.878621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341156 9.283331 2 0.744853 20.268486 3 0.877702 23.883499 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= 0.877702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341153 9.283242 2 0.744936 20.270748 3 0.877772 23.885401 Converged root to diff. -0.000070 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.158112252297570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8398 % Double Excitation Contribution : 5.1602 % ||T1||/||T2|| : 4.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.970150 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.104970 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.047693 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.129117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194771 Printed all double excitations greater than 0.045432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0587 % Double Excitation Contribution : 99.9413 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.016392 | | 1 2 | 2 1 | 32 | | 0.004917 | | 5 6 | 1 1 | 81 | | 0.013286 | | 5 6 | 2 1 | 82 | | -0.009866 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.577951 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.748446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.004847 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2153 % Double Excitation Contribution : 96.7847 % ||T1||/||T2|| : 0.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.044139 | | 5 6 | 2 1 | 82 | | -0.169838 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | -0.659742 | | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.477613 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | -0.409871 | | 7 1 2 7 | 14 8 1 1 | 30 97 | 50898 | 0.227747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.035863 Printed all double excitations greater than 0.196758 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= 0.744936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340836 9.274611 2 0.756369 20.581852 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= 0.756369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340863 9.275353 2 0.755434 20.556392 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= 0.755434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340860 9.275270 2 0.755509 20.558449 Converged root to diff. -0.000076 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.280375508938960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9431 % Double Excitation Contribution : 5.0569 % ||T1||/||T2|| : 4.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.970683 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.103122 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.047365 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.127356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0568 % Double Excitation Contribution : 99.9432 % ||T1||/||T2|| : 0.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.016444 | | 1 2 | 2 1 | 32 | | 0.005000 | | 5 6 | 1 1 | 81 | | 0.012416 | | 5 6 | 2 1 | 82 | | -0.009839 | +-----------------------------------------------------------------------------+ | 4 1 7 5 | 4 15 1 1 | 112 101 | 37928 | -0.572814 | | 4 3 5 5 | 8 10 1 1 | 54 76 | 49158 | 0.750083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.004765 Printed all double excitations greater than 0.199943 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340089 9.254300 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340087 9.254249 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -196.695797228155612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2119 % Double Excitation Contribution : 4.7881 % ||T1||/||T2|| : 4.4593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.972072 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | 11488 | -0.098296 | | 6 5 5 5 | 12 15 1 1 | 77 99 | 11445 | 0.046453 | | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.122685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043763 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.980439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3295674847 8.9679874493 2 0.7166533923 19.5011308022 3 0.7556973570 20.5635711266 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -196.706317147661736 @@ 2 2 -196.319231240102823 @@ 2 3 -196.280187275406263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3638 % Double Excitation Contribution (+/-): 0.4507 % / 1.1856 % ||T1||/||T2|| : 7.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985363 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.045177 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.054481 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.058730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0548 % Double Excitation Contribution (+/-): 88.7205 % / 11.2246 % ||T1||/||T2|| : 0.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.005261 | | 5 6 | 1 1 | 81 | | 0.015078 | | 5 6 | 2 1 | 82 | | -0.016135 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.225324 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.224948 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.902850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.004683 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5525 % Double Excitation Contribution (+/-): 11.0395 % / 88.4080 % ||T1||/||T2|| : 0.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.059297 | | 5 6 | 1 1 | 81 | | -0.022982 | | 5 6 | 2 1 | 82 | | 0.033963 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.621291 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.318511 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.346863 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.500553 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.226595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.014866 Printed all double excitations greater than 0.199447 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= 0.755697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328894 8.949652 2 0.735502 20.014019 3 0.773506 21.048156 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= 0.773506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328938 8.950851 2 0.734135 19.976830 3 0.772208 21.012841 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= 0.772208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328929 8.950627 2 0.734235 19.979556 3 0.772302 21.015418 Converged root to diff. -0.000095 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -196.263582198780227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4275 % Double Excitation Contribution (+/-): 0.4315 % / 1.1410 % ||T1||/||T2|| : 7.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985688 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.043507 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.052825 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.057131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0514 % Double Excitation Contribution (+/-): 86.7245 % / 13.2241 % ||T1||/||T2|| : 0.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.005752 | | 5 6 | 1 1 | 81 | | 0.013384 | | 5 6 | 2 1 | 82 | | -0.016680 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.226296 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.244880 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.891131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.004533 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6028 % Double Excitation Contribution (+/-): 13.0186 % / 86.3786 % ||T1||/||T2|| : 0.0779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | -0.061343 | | 5 6 | 1 1 | 81 | | -0.022013 | | 5 6 | 2 1 | 82 | | 0.037753 | +-----------------------------------------------------------------------------+ | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.617916 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | 0.345300 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (-) 37928 | -0.337591 | | 4 3 5 5 | 8 10 1 1 | 54 76 | (-) 49158 | 0.495240 | | 7 1 2 7 | 14 8 1 1 | 30 97 | (-) 50898 | -0.215415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.015529 Printed all double excitations greater than 0.199396 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= 0.734235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328838 8.948148 2 0.737123 20.058140 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= 0.737123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328856 8.948634 2 0.736907 20.052247 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= 0.736907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328855 8.948597 2 0.736923 20.052689 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -196.298961839348721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4375 % Double Excitation Contribution (+/-): 0.4285 % / 1.1339 % ||T1||/||T2|| : 7.9373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.985742 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.043259 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.052571 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.056885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0510 % Double Excitation Contribution (+/-): 86.3865 % / 13.5626 % ||T1||/||T2|| : 0.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.005839 | | 5 6 | 1 1 | 81 | | 0.013137 | | 5 6 | 2 1 | 82 | | -0.016756 | +-----------------------------------------------------------------------------+ | 6 1 1 5 | 8 17 2 1 | 23 103 | (+) 38071 | -0.226404 | | 1 1 6 5 | 16 15 1 1 | 97 101 | (-) 37913 | -0.248158 | | 4 1 7 5 | 4 15 1 1 | 112 101 | (+) 37928 | -0.889153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.004514 Printed all double excitations greater than 0.199949 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327954 8.924094 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327959 8.924214 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -196.707925802227464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5239 % Double Excitation Contribution (+/-): 0.4030 % / 1.0731 % ||T1||/||T2|| : 8.1699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.986188 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 4 16 1 1 | 4 100 | (+) 11488 | -0.040992 | | 2 5 1 5 | 4 16 1 1 | 4 100 | (-) 11488 | 0.050283 | | 5 5 6 5 | 25 15 1 1 | 105 99 | (-) 11473 | 0.054656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024299 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 1.017395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3415386195 9.2937385973 2 0.7313930577 19.9022175006 3 0.8664660338 23.5777401504 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.694346012879777 @@ 3 2 -196.304491574699568 @@ 3 3 -196.169418598569024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7027 % Double Excitation Contribution : 5.2973 % ||T1||/||T2|| : 4.2282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.969443 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.048105 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.107413 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.131418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.194631 Printed all double excitations greater than 0.046032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0618 % Double Excitation Contribution : 99.9382 % ||T1||/||T2|| : 0.0249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.016358 | | 5 7 | 1 1 | 89 | | 0.014499 | | 5 7 | 2 1 | 90 | | -0.009862 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.584601 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.746281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9483 Printed all single excitations greater than 0.004973 Printed all double excitations greater than 0.199938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6135 % Double Excitation Contribution : 97.3865 % ||T1||/||T2|| : 0.1638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.042337 | | 5 7 | 2 1 | 90 | | -0.151972 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.479071 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.656135 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.238303 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.415370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.032333 Printed all double excitations greater than 0.197369 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= 0.866466 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341124 9.282449 2 0.745955 20.298461 3 0.878621 23.908486 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= 0.878621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341156 9.283331 2 0.744853 20.268486 3 0.877702 23.883499 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= 0.877702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.341153 9.283242 2 0.744936 20.270748 3 0.877772 23.885401 Converged root to diff. -0.000070 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.158112252297343 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8398 % Double Excitation Contribution : 5.1602 % ||T1||/||T2|| : 4.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.970150 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.047693 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.104970 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.129117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194771 Printed all double excitations greater than 0.045432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0587 % Double Excitation Contribution : 99.9413 % ||T1||/||T2|| : 0.0242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.016392 | | 1 3 | 2 1 | 40 | | 0.004917 | | 5 7 | 1 1 | 89 | | 0.013286 | | 5 7 | 2 1 | 90 | | -0.009866 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.577951 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.748446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.004847 Printed all double excitations greater than 0.199941 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2153 % Double Excitation Contribution : 96.7847 % ||T1||/||T2|| : 0.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.044139 | | 5 7 | 2 1 | 90 | | -0.169838 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.477615 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | -0.659740 | | 6 2 3 5 | 15 10 1 1 | 46 76 | 49150 | 0.227745 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | -0.409873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.035863 Printed all double excitations greater than 0.196758 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= 0.744936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340836 9.274611 2 0.756369 20.581852 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= 0.756369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340863 9.275353 2 0.755434 20.556392 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= 0.755434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340860 9.275270 2 0.755509 20.558449 Converged root to diff. -0.000076 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.280375508938789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9431 % Double Excitation Contribution : 5.0569 % ||T1||/||T2|| : 4.3330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.970683 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.047365 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.103122 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.127356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194878 Printed all double excitations greater than 0.044975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0568 % Double Excitation Contribution : 99.9432 % ||T1||/||T2|| : 0.0238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.016444 | | 1 3 | 2 1 | 40 | | 0.005000 | | 5 7 | 1 1 | 89 | | 0.012416 | | 5 7 | 2 1 | 90 | | -0.009839 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | 39057 | -0.572814 | | 7 1 2 6 | 6 16 1 1 | 22 97 | 50890 | 0.750083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9441 Printed all single excitations greater than 0.004765 Printed all double excitations greater than 0.199943 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340089 9.254300 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.340089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340087 9.254249 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -196.695797228155499 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2119 % Double Excitation Contribution : 4.7881 % ||T1||/||T2|| : 4.4593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.972072 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 15 25 1 1 | 53 109 | 12581 | 0.046453 | | 8 5 6 5 | 1 25 1 1 | 81 109 | 12609 | -0.098296 | | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.122685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.195153 Printed all double excitations greater than 0.043763 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 0.980439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3295674836 8.9679874181 2 0.7166533921 19.5011307967 3 0.7556973564 20.5635711127 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -196.706317148808608 @@ 3 2 -196.319231240302088 @@ 3 3 -196.280187275918280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3638 % Double Excitation Contribution (+/-): 0.4507 % / 1.1856 % ||T1||/||T2|| : 7.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985363 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.054481 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.058730 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.045177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.198357 Printed all double excitations greater than 0.025583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0548 % Double Excitation Contribution (+/-): 88.7205 % / 11.2246 % ||T1||/||T2|| : 0.0234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.005261 | | 5 7 | 1 1 | 89 | | 0.015078 | | 5 7 | 2 1 | 90 | | -0.016135 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.224942 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.902850 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.225324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.004683 Printed all double excitations greater than 0.199945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5525 % Double Excitation Contribution (+/-): 11.0395 % / 88.4080 % ||T1||/||T2|| : 0.0745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.059297 | | 5 7 | 1 1 | 89 | | -0.022982 | | 5 7 | 2 1 | 90 | | 0.033963 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.346981 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.621174 | | 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.226477 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.318511 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.500670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.014866 Printed all double excitations greater than 0.199447 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= 0.755697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328894 8.949652 2 0.735502 20.014019 3 0.773506 21.048156 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= 0.773506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328938 8.950851 2 0.734135 19.976830 3 0.772208 21.012841 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= 0.772208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328929 8.950627 2 0.734235 19.979556 3 0.772302 21.015418 Converged root to diff. -0.000095 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -196.263582198683622 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4275 % Double Excitation Contribution (+/-): 0.4315 % / 1.1410 % ||T1||/||T2|| : 7.9115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985688 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.052825 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.057131 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.043507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025080 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0514 % Double Excitation Contribution (+/-): 86.7245 % / 13.2241 % ||T1||/||T2|| : 0.0227 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.005752 | | 5 7 | 1 1 | 89 | | 0.013384 | | 5 7 | 2 1 | 90 | | -0.016680 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.244876 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.891131 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.226296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.004533 Printed all double excitations greater than 0.199949 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6028 % Double Excitation Contribution (+/-): 13.0186 % / 86.3786 % ||T1||/||T2|| : 0.0779 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | -0.061343 | | 5 7 | 1 1 | 89 | | -0.022013 | | 5 7 | 2 1 | 90 | | 0.037753 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 15 25 1 1 | 81 111 | (-) 39057 | -0.337716 | | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.617791 | | 6 2 3 5 | 15 10 1 1 | 46 76 | (-) 49150 | -0.215290 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | -0.345300 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (-) 50890 | 0.495366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.015529 Printed all double excitations greater than 0.199396 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= 0.734235 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328838 8.948148 2 0.737123 20.058140 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= 0.737123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328856 8.948634 2 0.736907 20.052247 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= 0.736907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.328855 8.948597 2 0.736923 20.052689 Converged root to diff. -0.000016 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -196.298961839365347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4375 % Double Excitation Contribution (+/-): 0.4285 % / 1.1339 % ||T1||/||T2|| : 7.9373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.985742 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.052571 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.056885 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.043259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0510 % Double Excitation Contribution (+/-): 86.3865 % / 13.5626 % ||T1||/||T2|| : 0.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.005839 | | 5 7 | 1 1 | 89 | | 0.013137 | | 5 7 | 2 1 | 90 | | -0.016756 | +-----------------------------------------------------------------------------+ | 1 1 7 5 | 7 25 1 1 | 96 111 | (-) 39072 | -0.248157 | | 7 1 2 6 | 6 16 1 1 | 22 97 | (+) 50890 | 0.889153 | | 7 1 2 6 | 7 16 1 1 | 23 97 | (+) 50891 | 0.226404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.004514 Printed all double excitations greater than 0.199949 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.328855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327954 8.924094 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.327954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327959 8.924214 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -196.707925802226129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5239 % Double Excitation Contribution (+/-): 0.4030 % / 1.0731 % ||T1||/||T2|| : 8.1699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.986188 | +-----------------------------------------------------------------------------+ | 8 5 6 5 | 1 25 1 1 | 81 109 | (-) 12609 | 0.050283 | | 5 5 7 5 | 8 25 1 1 | 96 109 | (-) 12624 | 0.054656 | | 3 5 2 6 | 5 17 1 1 | 21 97 | (+) 24557 | 0.040992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.198518 Printed all double excitations greater than 0.024299 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.987844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6285478628 17.1036573877 2 0.6292168755 17.1218621508 3 0.7331678283 19.9505114659 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.407336769612130 @@ 4 2 -196.406667756857019 @@ 4 3 -196.302716804074464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9043 % Double Excitation Contribution : 4.0957 % ||T1||/||T2|| : 4.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.690408 | | 7 6 | 1 1 | 55 | | -0.690408 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.067444 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.067444 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.067444 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.067444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3157 % Double Excitation Contribution : 4.6843 % ||T1||/||T2|| : 4.5109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.688656 | | 7 6 | 1 1 | 55 | | 0.688656 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.077605 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.067426 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.077605 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.067426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.9505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1048 % Double Excitation Contribution : 99.8952 % ||T1||/||T2|| : 0.0324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.007434 | | 3 2 | 1 1 | 17 | | 0.007434 | | 6 7 | 1 1 | 70 | | -0.021596 | | 7 6 | 1 1 | 55 | | -0.021596 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.809617 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.345614 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.345614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.006474 Printed all double excitations greater than 0.199895 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.733168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628289 17.096603 2 0.629082 17.118199 3 0.752589 20.478981 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.752589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628310 17.097172 2 0.629094 17.118524 3 0.751242 20.442346 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.751242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628308 17.097127 2 0.629093 17.118494 3 0.751336 20.444904 Converged root to diff. -0.000094 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.284548209157464 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0296 % Double Excitation Contribution : 3.9704 % ||T1||/||T2|| : 4.9180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.690865 | | 7 6 | 1 1 | 55 | | -0.690865 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.066419 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.066419 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.066419 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.066419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195989 Printed all double excitations greater than 0.039852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4732 % Double Excitation Contribution : 4.5268 % ||T1||/||T2|| : 4.5925 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.689230 | | 7 6 | 1 1 | 55 | | 0.689230 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.076585 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066639 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.076585 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.066639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.195421 Printed all double excitations greater than 0.042552 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.4449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0767 % Double Excitation Contribution : 99.9233 % ||T1||/||T2|| : 0.0277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.007767 | | 3 2 | 1 1 | 17 | | 0.007767 | | 6 7 | 1 1 | 70 | | -0.017923 | | 7 6 | 1 1 | 55 | | -0.017923 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | 35790 | 0.807935 | | 6 1 3 5 | 8 8 1 1 | 39 94 | 46691 | -0.346028 | | 3 2 6 6 | 15 6 1 1 | 69 119 | 48821 | -0.346028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.005540 Printed all double excitations greater than 0.199923 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= 0.629093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628194 17.094031 2 0.629030 17.116768 Converged root to diff. 0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.406854963321535 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0829 % Double Excitation Contribution : 3.9171 % ||T1||/||T2|| : 4.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.691058 | | 7 6 | 1 1 | 55 | | -0.691058 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.065916 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.065916 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065916 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.065916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5383 % Double Excitation Contribution : 4.4617 % ||T1||/||T2|| : 4.6274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.689467 | | 7 6 | 1 1 | 55 | | 0.689467 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | -0.076098 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | -0.066235 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.076098 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.066235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042245 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.628194 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.628193 17.094003 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 -196.407691570896674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.0940 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0829 % Double Excitation Contribution : 3.9171 % ||T1||/||T2|| : 4.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.691058 | | 7 6 | 1 1 | 55 | | -0.691058 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | 21237 | 0.065916 | | 7 5 6 5 | 14 9 1 1 | 68 93 | 21252 | 0.065916 | | 4 6 1 6 | 6 7 2 1 | 14 119 | 23382 | -0.065916 | | 6 6 7 6 | 14 6 1 1 | 83 118 | 23367 | -0.065916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.196044 Printed all double excitations greater than 0.039583 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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= 0.947728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6131982748 16.6859738519 2 0.6275392066 17.0762104569 3 0.6869315037 18.6923570741 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -196.422686357582307 @@ 4 2 -196.408345425789435 @@ 4 3 -196.348953128627159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8622 % Double Excitation Contribution (+/-): 0.2178 % / 0.9200 % ||T1||/||T2|| : 9.3216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.700225 | | 7 6 | 1 1 | 55 | | 0.700225 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032964 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.027019 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032964 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.027019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198859 Printed all double excitations greater than 0.021333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6325 % Double Excitation Contribution (+/-): 0.2250 % / 1.1425 % ||T1||/||T2|| : 8.4927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.700213 | | 7 6 | 1 1 | 55 | | 0.700213 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.023696 | | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.038317 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026580 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.038317 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026580 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.026634 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.026634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198628 Printed all double excitations greater than 0.023388 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7612 % Double Excitation Contribution (+/-): 0.0809 % / 99.1579 % ||T1||/||T2|| : 0.0876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.061526 | | 7 6 | 1 1 | 55 | | -0.061526 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.813187 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.341629 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.341629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.017449 Printed all double excitations greater than 0.199237 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= 0.686932 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612893 16.677666 2 0.627413 17.072789 3 0.707422 19.249943 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= 0.707422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612913 16.678216 2 0.627422 17.073021 3 0.705961 19.210189 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= 0.705961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612909 16.678111 2 0.627418 17.072926 3 0.706066 19.213043 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= 0.706066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612910 16.678119 2 0.627419 17.072933 3 0.706059 19.212838 Converged root to diff. 0.000008 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -196.329825809336882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8988 % Double Excitation Contribution (+/-): 0.2151 % / 0.8861 % ||T1||/||T2|| : 9.4767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.700360 | | 7 6 | 1 1 | 55 | | 0.700360 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032383 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026552 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032383 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198896 Printed all double excitations greater than 0.020988 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6976 % Double Excitation Contribution (+/-): 0.2220 % / 1.0804 % ||T1||/||T2|| : 8.7054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.700448 | | 7 6 | 1 1 | 55 | | 0.700448 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.037716 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026303 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.037716 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026303 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.023646 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.023646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198693 Printed all double excitations greater than 0.022824 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4105 % Double Excitation Contribution (+/-): 0.0871 % / 99.5023 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.045091 | | 7 6 | 1 1 | 55 | | -0.045091 | +-----------------------------------------------------------------------------+ | 4 1 6 6 | 1 9 1 1 | 82 90 | (-) 35790 | 0.812660 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.342883 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.342883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.012814 Printed all double excitations greater than 0.199589 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= 0.627419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612834 16.676060 2 0.627384 17.071994 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -196.408500370386520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9080 % Double Excitation Contribution (+/-): 0.2142 % / 0.8778 % ||T1||/||T2|| : 9.5170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.700394 | | 7 6 | 1 1 | 55 | | 0.700394 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032212 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026409 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032212 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7123 % Double Excitation Contribution (+/-): 0.2210 % / 1.0668 % ||T1||/||T2|| : 8.7553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | -0.700502 | | 7 6 | 1 1 | 55 | | 0.700502 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.037549 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026202 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | -0.037549 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | -0.026202 | | 6 1 3 5 | 8 8 1 1 | 39 94 | (-) 46691 | 0.023038 | | 3 2 6 6 | 15 6 1 1 | 69 119 | (-) 48821 | -0.023038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022696 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612834 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.612797 16.675065 Converged root to diff. 0.000037 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -196.423087262955107 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9080 % Double Excitation Contribution (+/-): 0.2142 % / 0.8778 % ||T1||/||T2|| : 9.5170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 70 | | 0.700394 | | 7 6 | 1 1 | 55 | | 0.700394 | +-----------------------------------------------------------------------------+ | 8 5 5 5 | 7 9 1 1 | 53 93 | (-) 21237 | 0.032212 | | 7 5 6 5 | 14 9 1 1 | 68 93 | (-) 21252 | 0.026409 | | 4 6 1 6 | 6 7 2 1 | 14 119 | (-) 23382 | 0.032212 | | 6 6 7 6 | 14 6 1 1 | 83 118 | (-) 23367 | 0.026409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020900 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 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= 1.095006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3544066799 9.6438963336 2 0.3752277907 10.2104675799 3 0.7812760535 21.2596028652 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.681477952452525 @@ 5 2 -196.660656841629702 @@ 5 3 -196.254608578886717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5336 % Double Excitation Contribution : 4.4664 % ||T1||/||T2|| : 4.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689512 | | 3 7 | 1 1 | 129 | | -0.689509 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.057024 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.091593 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.057023 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.091592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0459 % Double Excitation Contribution : 4.9541 % ||T1||/||T2|| : 4.3801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.688222 | | 3 7 | 1 1 | 129 | | 0.688230 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.072383 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.092040 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.072382 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.092042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194983 Printed all double excitations greater than 0.044516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0179 % Double Excitation Contribution : 99.9821 % ||T1||/||T2|| : 0.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.008369 | | 2 6 | 3 1 | 116 | | -0.003906 | | 3 7 | 1 1 | 129 | | -0.008371 | | 3 7 | 3 1 | 131 | | 0.003907 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.616802 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | -0.301628 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.616803 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.301628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.002678 Printed all double excitations greater than 0.199982 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= 0.781276 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353575 9.621274 2 0.374301 10.185258 3 0.811792 22.089975 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= 0.811792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353646 9.623197 2 0.374379 10.187365 3 0.809180 22.018907 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= 0.809180 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353639 9.622997 2 0.374370 10.187132 3 0.809406 22.025061 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= 0.809406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353639 9.623015 2 0.374371 10.187152 3 0.809387 22.024529 Converged root to diff. 0.000020 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.226498069842563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7093 % Double Excitation Contribution : 4.2907 % ||T1||/||T2|| : 4.7230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.690145 | | 3 7 | 1 1 | 129 | | -0.690145 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.054588 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.089082 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.054588 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.089082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2699 % Double Excitation Contribution : 4.7301 % ||T1||/||T2|| : 4.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689033 | | 3 7 | 1 1 | 129 | | 0.689033 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.069282 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.089179 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.069282 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.089179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195213 Printed all double excitations greater than 0.043498 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0138 % Double Excitation Contribution : 99.9862 % ||T1||/||T2|| : 0.0117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.007004 | | 2 6 | 3 1 | 116 | | -0.003876 | | 3 7 | 1 1 | 129 | | -0.007004 | | 3 7 | 3 1 | 131 | | 0.003876 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | 29783 | -0.614694 | | 2 5 5 6 | 15 3 1 1 | 81 83 | 29899 | -0.302938 | | 4 5 6 7 | 8 2 1 1 | 89 90 | 44175 | 0.614695 | | 4 5 6 7 | 8 3 1 1 | 89 91 | 44291 | 0.302939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.002347 Printed all double excitations greater than 0.199986 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= 0.374371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352820 9.600711 2 0.373482 10.162966 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= 0.373482 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352818 9.600662 2 0.373480 10.162909 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.662404577448683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9005 % Double Excitation Contribution : 4.0995 % ||T1||/||T2|| : 4.8366 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.690836 | | 3 7 | 1 1 | 129 | | -0.690836 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.051986 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.086267 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.051986 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.086267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195858 Printed all double excitations greater than 0.040495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5084 % Double Excitation Contribution : 4.4916 % ||T1||/||T2|| : 4.6113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.689892 | | 3 7 | 1 1 | 129 | | 0.689892 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.065984 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.086045 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | -0.065984 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | -0.086045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195457 Printed all double excitations greater than 0.042387 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352818 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352786 9.599787 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.683098926179611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9081 % Double Excitation Contribution : 4.0919 % ||T1||/||T2|| : 4.8413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.690864 | | 3 7 | 1 1 | 129 | | -0.690864 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | 16174 | -0.051885 | | 3 6 7 6 | 15 1 1 1 | 143 113 | 16159 | -0.086156 | | 2 7 6 7 | 15 1 1 1 | 128 128 | 18289 | 0.051885 | | 3 7 7 7 | 15 1 1 1 | 143 128 | 18304 | 0.086156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.195865 Printed all double excitations greater than 0.040457 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 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= 1.042371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3277212096 8.9177477482 2 0.3463075560 9.4235079606 3 0.7548823532 20.5413937468 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -196.708163422763903 @@ 5 2 -196.689577076381880 @@ 5 3 -196.281002279143962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7837 % Double Excitation Contribution (+/-): 0.3803 % / 0.8359 % ||T1||/||T2|| : 9.0122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698559 | | 3 7 | 1 1 | 129 | | 0.698559 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.030605 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.028328 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034840 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.028328 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.034840 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.030605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198780 Printed all double excitations greater than 0.022057 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6808 % Double Excitation Contribution (+/-): 0.3133 % / 1.0059 % ||T1||/||T2|| : 8.6488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700141 | | 3 7 | 1 1 | 129 | | -0.700141 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.024618 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.036728 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.035168 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.036728 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.035168 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.024618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0119 % Double Excitation Contribution (+/-): 0.0339 % / 99.9541 % ||T1||/||T2|| : 0.0109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.007465 | | 3 7 | 1 1 | 129 | | 0.007465 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.686405 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.686405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.002185 Printed all double excitations greater than 0.199988 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= 0.754882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326801 8.892718 2 0.345462 9.400505 3 0.781935 21.277535 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= 0.781935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326880 8.894866 2 0.345534 9.402467 3 0.779669 21.215875 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= 0.779669 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326869 8.894559 2 0.345523 9.402162 3 0.779861 21.221093 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= 0.779861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326870 8.894585 2 0.345524 9.402188 3 0.779845 21.220653 Converged root to diff. 0.000016 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -196.256039978291284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8302 % Double Excitation Contribution (+/-): 0.3639 % / 0.8059 % ||T1||/||T2|| : 9.1915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698723 | | 3 7 | 1 1 | 129 | | 0.698723 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.029450 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.027317 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.033849 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.027317 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.033849 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.029450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198827 Printed all double excitations greater than 0.021632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7309 % Double Excitation Contribution (+/-): 0.3009 % / 0.9682 % ||T1||/||T2|| : 8.8202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700320 | | 3 7 | 1 1 | 129 | | -0.700320 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.023580 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.035530 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.034142 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.035530 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.034142 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.023580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022531 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0092 % Double Excitation Contribution (+/-): 0.0370 % / 99.9538 % ||T1||/||T2|| : 0.0096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.006482 | | 3 7 | 1 1 | 129 | | 0.006482 | +-----------------------------------------------------------------------------+ | 2 5 5 6 | 15 2 1 1 | 81 82 | (-) 29783 | -0.684931 | | 4 5 6 7 | 8 2 1 1 | 89 90 | (-) 44175 | 0.684931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.001919 Printed all double excitations greater than 0.199991 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= 0.345524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325860 8.867091 2 0.344600 9.377044 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= 0.344600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325856 8.867001 2 0.344597 9.376953 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -196.691287944866417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8853 % Double Excitation Contribution (+/-): 0.3446 % / 0.7701 % ||T1||/||T2|| : 9.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698920 | | 3 7 | 1 1 | 129 | | 0.698920 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.028078 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026114 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032647 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026114 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.032647 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.028078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198882 Printed all double excitations greater than 0.021116 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7905 % Double Excitation Contribution (+/-): 0.2863 % / 0.9232 % ||T1||/||T2|| : 9.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.700535 | | 3 7 | 1 1 | 129 | | -0.700535 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.022363 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.034087 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032896 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | -0.034087 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | -0.032896 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | -0.022363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021995 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.325856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.325828 8.866242 Converged root to diff. 0.000028 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -196.710056236458314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8872 % Double Excitation Contribution (+/-): 0.3440 % / 0.7688 % ||T1||/||T2|| : 9.4267 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.698927 | | 3 7 | 1 1 | 129 | | 0.698927 | +-----------------------------------------------------------------------------+ | 5 6 1 6 | 15 2 1 1 | 15 114 | (+) 16174 | -0.028038 | | 5 6 1 6 | 15 2 1 1 | 15 114 | (-) 16174 | 0.026077 | | 3 6 7 6 | 15 1 1 1 | 143 113 | (-) 16159 | 0.032609 | | 2 7 6 7 | 15 1 1 1 | 128 128 | (-) 18289 | 0.026077 | | 3 7 7 7 | 15 1 1 1 | 143 128 | (-) 18304 | 0.032609 | | 2 7 7 6 | 1 1 1 1 | 70 55 | (+) 51824 | 0.028038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198884 Printed all double excitations greater than 0.021098 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 1.025102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409995055 9.2790685607 2 0.4818108081 13.1107390163 3 0.7725791050 21.0229468598 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.694885126821305 @@ 6 2 -196.554073824243346 @@ 6 3 -196.263305527322302 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7023 % Double Excitation Contribution : 4.2977 % ||T1||/||T2|| : 4.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.955915 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.107100 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.083924 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.045185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9960 % Double Excitation Contribution : 5.0040 % ||T1||/||T2|| : 4.3571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.951820 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | -0.045926 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.115844 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.094187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194932 Printed all double excitations greater than 0.044739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2928 % Double Excitation Contribution : 99.7072 % ||T1||/||T2|| : 0.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.047698 | | 1 6 | 3 1 | 84 | | -0.014111 | | 1 6 | 4 1 | 85 | | 0.013825 | | 4 7 | 1 1 | 109 | | 0.014111 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.362994 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.344620 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.827132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.010822 Printed all double excitations greater than 0.199707 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= 0.772579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340456 9.264289 2 0.481373 13.098820 3 0.800507 21.782906 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= 0.800507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340511 9.265766 2 0.481418 13.100040 3 0.797744 21.707717 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= 0.797744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340504 9.265579 2 0.481411 13.099853 3 0.798017 21.715156 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= 0.798017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340504 9.265597 2 0.481411 13.099872 3 0.797992 21.714454 Converged root to diff. 0.000026 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.237893122789274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8285 % Double Excitation Contribution : 4.1715 % ||T1||/||T2|| : 4.7930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.956431 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.104741 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.081450 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.044624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1902 % Double Excitation Contribution : 4.8098 % ||T1||/||T2|| : 4.4487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.952647 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.113246 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.091564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1969 % Double Excitation Contribution : 99.8031 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.036818 | | 1 6 | 3 1 | 84 | | -0.014008 | | 1 6 | 4 1 | 85 | | 0.012829 | | 4 7 | 1 1 | 109 | | 0.014008 | +-----------------------------------------------------------------------------+ | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | -0.406423 | | 6 5 2 6 | 1 25 1 1 | 57 105 | 14929 | 0.287527 | | 4 7 5 5 | 7 11 1 1 | 53 76 | 49157 | -0.824089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.008876 Printed all double excitations greater than 0.199803 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= 0.481411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339984 9.251431 2 0.480959 13.087556 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= 0.480959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339983 9.251407 2 0.480958 13.087529 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.554926766707240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9656 % Double Excitation Contribution : 4.0344 % ||T1||/||T2|| : 4.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.956996 | | 1 6 | 2 1 | 83 | | 0.196067 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.102116 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.078766 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3918 % Double Excitation Contribution : 4.6082 % ||T1||/||T2|| : 4.5498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.953509 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.110344 | | 5 5 2 5 | 26 18 1 1 | 56 102 | 28360 | -0.088649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042933 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339797 9.246337 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339796 9.246328 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.696088309644892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0151 % Double Excitation Contribution : 3.9849 % ||T1||/||T2|| : 4.9087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.957233 | | 1 6 | 2 1 | 83 | | 0.196169 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.101153 | | 6 5 1 5 | 15 17 2 1 | 30 101 | 28218 | -0.077793 | | 5 5 2 5 | 16 16 1 1 | 46 100 | 28118 | -0.043709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039924 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 1.006185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3245367223 8.8310934398 2 0.4791719851 13.0389329891 3 0.7629077206 20.7597751022 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -196.711347910096180 @@ 6 2 -196.556712647267915 @@ 6 3 -196.272976911757070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7225 % Double Excitation Contribution (+/-): 0.3355 % / 0.9420 % ||T1||/||T2|| : 8.7907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.973767 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.049084 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.034723 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.042864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3893 % Double Excitation Contribution (+/-): 0.4397 % / 1.1710 % ||T1||/||T2|| : 7.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972369 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.054390 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.040093 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.048162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3966 % Double Excitation Contribution (+/-): 3.5328 % / 96.0706 % ||T1||/||T2|| : 0.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.038456 | | 1 6 | 2 1 | 83 | | -0.028264 | | 1 6 | 3 1 | 84 | | -0.028373 | | 4 7 | 1 1 | 109 | | 0.028374 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.589786 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.725873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.012596 Printed all double excitations greater than 0.199603 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= 0.762908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323934 8.814697 2 0.478683 13.025639 3 0.787197 21.420733 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= 0.787197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323984 8.816057 2 0.478730 13.026904 3 0.785013 21.361293 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= 0.785013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323974 8.815793 2 0.478719 13.026600 3 0.785211 21.366685 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= 0.785211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323975 8.815817 2 0.478720 13.026628 3 0.785193 21.366196 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -196.250691352485774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7606 % Double Excitation Contribution (+/-): 0.3252 % / 0.9143 % ||T1||/||T2|| : 8.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.973913 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.047912 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.033550 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.041734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4586 % Double Excitation Contribution (+/-): 0.4168 % / 1.1246 % ||T1||/||T2|| : 7.9923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972640 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.053144 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.038859 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.046886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4063 % Double Excitation Contribution (+/-): 1.3349 % / 98.2588 % ||T1||/||T2|| : 0.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.038282 | | 1 6 | 2 1 | 83 | | -0.038140 | | 1 6 | 3 1 | 84 | | -0.023191 | | 4 7 | 1 1 | 109 | | 0.023194 | +-----------------------------------------------------------------------------+ | 6 5 2 6 | 1 25 1 1 | 57 105 | (-) 14929 | -0.531679 | | 4 7 5 5 | 7 11 1 1 | 53 76 | (-) 49157 | 0.764962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.012748 Printed all double excitations greater than 0.199593 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= 0.478720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323393 8.799984 2 0.478215 13.012882 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= 0.478215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323392 8.799935 2 0.478213 13.012825 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -196.557672101262114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8014 % Double Excitation Contribution (+/-): 0.3142 % / 0.8844 % ||T1||/||T2|| : 9.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974077 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.046647 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.032319 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.040495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5294 % Double Excitation Contribution (+/-): 0.3943 % / 1.0763 % ||T1||/||T2|| : 8.1853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.972919 | +-----------------------------------------------------------------------------+ | 5 5 2 5 | 11 18 1 1 | 41 102 | (-) 28345 | 0.051758 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (+) 28360 | -0.037501 | | 5 5 2 5 | 26 18 1 1 | 56 102 | (-) 28360 | 0.045477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024254 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323153 8.793448 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323153 8.793427 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -196.712732108105001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8183 % Double Excitation Contribution (+/-): 0.3097 % / 0.8720 % ||T1||/||T2|| : 9.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.974158 | +-----------------------------------------------------------------------------+ | 6 5 1 5 | 15 17 1 1 | 15 101 | (-) 28203 | 0.046115 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (+) 28218 | -0.031805 | | 6 5 1 5 | 15 17 2 1 | 30 101 | (-) 28218 | 0.039984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021741 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 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= 1.025102 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3409995055 9.2790685607 2 0.4818108081 13.1107390162 3 0.7725791050 21.0229468597 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.694885126821077 @@ 7 2 -196.554073824243545 @@ 7 3 -196.263305527326082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7023 % Double Excitation Contribution : 4.2977 % ||T1||/||T2|| : 4.7189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.955915 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.045185 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.107100 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.083924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9960 % Double Excitation Contribution : 5.0040 % ||T1||/||T2|| : 4.3571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.951820 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | -0.045926 | | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.094187 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.115844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.194932 Printed all double excitations greater than 0.044739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2928 % Double Excitation Contribution : 99.7072 % ||T1||/||T2|| : 0.0542 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.047698 | | 1 7 | 3 1 | 92 | | 0.014111 | | 1 7 | 4 1 | 93 | | 0.013825 | | 4 6 | 1 1 | 82 | | 0.014111 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.344620 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.362994 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.827132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.010822 Printed all double excitations greater than 0.199707 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= 0.772579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340456 9.264289 2 0.481373 13.098820 3 0.800507 21.782906 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= 0.800507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340511 9.265766 2 0.481418 13.100040 3 0.797744 21.707717 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= 0.797744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340504 9.265579 2 0.481411 13.099853 3 0.798017 21.715156 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= 0.798017 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.340504 9.265597 2 0.481411 13.099872 3 0.797992 21.714454 Converged root to diff. 0.000026 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.237893122788932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8285 % Double Excitation Contribution : 4.1715 % ||T1||/||T2|| : 4.7930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.956431 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.044624 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.104741 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.081450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.195784 Printed all double excitations greater than 0.040848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1902 % Double Excitation Contribution : 4.8098 % ||T1||/||T2|| : 4.4487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.952647 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.091564 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.113246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043862 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1969 % Double Excitation Contribution : 99.8031 % ||T1||/||T2|| : 0.0444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.036818 | | 1 7 | 3 1 | 92 | | 0.014008 | | 1 7 | 4 1 | 93 | | 0.012829 | | 4 6 | 1 1 | 82 | | 0.014008 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | 13197 | 0.287527 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | -0.406423 | | 7 5 2 6 | 5 17 1 1 | 21 97 | 50889 | -0.824089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.008876 Printed all double excitations greater than 0.199803 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= 0.481411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339984 9.251431 2 0.480959 13.087556 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= 0.480959 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339983 9.251407 2 0.480958 13.087529 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.554926766707212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9656 % Double Excitation Contribution : 4.0344 % ||T1||/||T2|| : 4.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.956996 | | 1 7 | 2 1 | 91 | | 0.196067 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043959 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.102116 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.078766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195924 Printed all double excitations greater than 0.040172 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3918 % Double Excitation Contribution : 4.6082 % ||T1||/||T2|| : 4.5498 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.953509 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 2 28 2 1 | 17 112 | 39225 | -0.088649 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.110344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.195337 Printed all double excitations greater than 0.042933 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339983 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339797 9.246337 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.339797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.339796 9.246328 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.696088309644864 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0151 % Double Excitation Contribution : 3.9849 % ||T1||/||T2|| : 4.9087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.957233 | | 1 7 | 2 1 | 91 | | 0.196169 | +-----------------------------------------------------------------------------+ | 7 5 1 5 | 7 26 2 1 | 22 110 | 38998 | -0.043709 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.101153 | | 1 5 7 5 | 18 26 1 1 | 107 110 | 39083 | -0.077793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.195975 Printed all double excitations greater than 0.039924 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 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= 1.006185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3245367223 8.8310934398 2 0.4791719851 13.0389329890 3 0.7629077207 20.7597751053 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -196.711347910096748 @@ 7 2 -196.556712647272036 @@ 7 3 -196.272976911641564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7225 % Double Excitation Contribution (+/-): 0.3355 % / 0.9420 % ||T1||/||T2|| : 8.7907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.973767 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.034723 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.049084 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.042864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3893 % Double Excitation Contribution (+/-): 0.4397 % / 1.1710 % ||T1||/||T2|| : 7.8156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972369 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.040093 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.048162 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.054390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198383 Printed all double excitations greater than 0.025383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3966 % Double Excitation Contribution (+/-): 3.5328 % / 96.0706 % ||T1||/||T2|| : 0.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | -0.038456 | | 1 7 | 2 1 | 91 | | 0.028264 | | 1 7 | 3 1 | 92 | | -0.028373 | | 4 6 | 1 1 | 82 | | -0.028373 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.589777 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.725881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.012596 Printed all double excitations greater than 0.199603 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= 0.762908 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323934 8.814697 2 0.478683 13.025639 3 0.787197 21.420733 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= 0.787197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323984 8.816057 2 0.478730 13.026904 3 0.785013 21.361293 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= 0.785013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323974 8.815793 2 0.478719 13.026600 3 0.785211 21.366685 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= 0.785211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323975 8.815817 2 0.478720 13.026628 3 0.785193 21.366196 Converged root to diff. 0.000018 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -196.250691352825271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7606 % Double Excitation Contribution (+/-): 0.3252 % / 0.9143 % ||T1||/||T2|| : 8.9264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.973913 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.033550 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.047912 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.041734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4586 % Double Excitation Contribution (+/-): 0.4168 % / 1.1246 % ||T1||/||T2|| : 7.9923 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972640 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.038859 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.046886 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.053144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198453 Printed all double excitations greater than 0.024830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4063 % Double Excitation Contribution (+/-): 1.3348 % / 98.2589 % ||T1||/||T2|| : 0.0639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | -0.038282 | | 1 7 | 2 1 | 91 | | 0.038140 | | 1 7 | 3 1 | 92 | | -0.023193 | | 4 6 | 1 1 | 82 | | -0.023193 | +-----------------------------------------------------------------------------+ | 5 5 1 7 | 13 5 2 1 | 41 93 | (-) 13197 | 0.531657 | | 7 5 2 6 | 5 17 1 1 | 21 97 | (-) 50889 | -0.764986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.012748 Printed all double excitations greater than 0.199593 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= 0.478720 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323393 8.799984 2 0.478215 13.012882 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= 0.478215 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323392 8.799935 2 0.478213 13.012825 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -196.557672101260096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8014 % Double Excitation Contribution (+/-): 0.3142 % / 0.8844 % ||T1||/||T2|| : 9.0792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974077 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.032319 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.046647 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.040495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5294 % Double Excitation Contribution (+/-): 0.3943 % / 1.0763 % ||T1||/||T2|| : 8.1853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.972919 | +-----------------------------------------------------------------------------+ | 4 7 7 6 | 6 6 1 1 | 114 60 | (+) 23546 | 0.037501 | | 7 5 1 5 | 2 28 2 1 | 17 112 | (-) 39225 | 0.045477 | | 8 5 2 5 | 2 28 1 1 | 32 112 | (-) 39240 | 0.051758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.198524 Printed all double excitations greater than 0.024254 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323153 8.793448 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.323153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.323153 8.793427 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -196.712732108106394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8183 % Double Excitation Contribution (+/-): 0.3097 % / 0.8720 % ||T1||/||T2|| : 9.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.974158 | +-----------------------------------------------------------------------------+ | 6 7 1 6 | 15 6 2 1 | 30 60 | (+) 23462 | 0.031805 | | 7 5 1 5 | 6 27 1 1 | 6 111 | (-) 39098 | 0.046115 | | 1 5 7 5 | 18 26 1 1 | 107 110 | (-) 39083 | 0.039984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021741 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 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= 1.075841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3543476082 9.6422889113 2 0.3599907580 9.7958468272 3 0.7251457478 19.7322195526 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.681537024136077 @@ 8 2 -196.675893874392301 @@ 8 3 -196.310738884526444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5473 % Double Excitation Contribution : 4.4527 % ||T1||/||T2|| : 4.6323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.689560 | | 3 6 | 1 1 | 55 | | 0.689560 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.078946 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.069282 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.078946 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.069282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042203 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7263 % Double Excitation Contribution : 4.2737 % ||T1||/||T2|| : 4.7328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690124 | | 3 6 | 1 1 | 55 | | -0.690124 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.079429 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.066568 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.079429 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.066568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195680 Printed all double excitations greater than 0.041346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0571 % Double Excitation Contribution : 99.9429 % ||T1||/||T2|| : 0.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.016629 | | 3 6 | 1 1 | 55 | | -0.016629 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.689938 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.689938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.004778 Printed all double excitations greater than 0.199943 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= 0.725146 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353454 9.617960 2 0.359064 9.770631 3 0.764555 20.804599 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= 0.764555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353540 9.620308 2 0.359154 9.773070 3 0.760731 20.700546 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= 0.760731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353529 9.620027 2 0.359143 9.772775 3 0.761107 20.710788 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= 0.761107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353531 9.620054 2 0.359144 9.772804 3 0.761071 20.709783 Converged root to diff. 0.000037 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.274814093864819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7338 % Double Excitation Contribution : 4.2662 % ||T1||/||T2|| : 4.7371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690234 | | 3 6 | 1 1 | 55 | | 0.690234 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.076315 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.066660 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.076315 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.066660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.195687 Printed all double excitations greater than 0.041309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9090 % Double Excitation Contribution : 4.0910 % ||T1||/||T2|| : 4.8419 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690783 | | 3 6 | 1 1 | 55 | | -0.690783 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.076773 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.063913 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.076773 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.063913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.195866 Printed all double excitations greater than 0.040452 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0410 % Double Excitation Contribution : 99.9590 % ||T1||/||T2|| : 0.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.014028 | | 3 6 | 1 1 | 55 | | -0.014028 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | 21497 | 0.687958 | | 3 5 5 6 | 15 10 1 1 | 81 90 | 35873 | -0.687958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.004049 Printed all double excitations greater than 0.199959 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= 0.359144 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352796 9.600077 2 0.358381 9.752056 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= 0.358381 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352795 9.600035 2 0.358380 9.752012 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -196.677504769274037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9059 % Double Excitation Contribution : 4.0941 % ||T1||/||T2|| : 4.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690856 | | 3 6 | 1 1 | 55 | | 0.690856 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.073866 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.064233 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.073866 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.064233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0772 % Double Excitation Contribution : 3.9228 % ||T1||/||T2|| : 4.9489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.691392 | | 3 6 | 1 1 | 55 | | -0.691392 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | 0.074289 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | 0.061466 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.074289 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.061466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196038 Printed all double excitations greater than 0.039612 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.352795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.352783 9.599727 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.683101152430595 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.5997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9059 % Double Excitation Contribution : 4.0941 % ||T1||/||T2|| : 4.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690856 | | 3 6 | 1 1 | 55 | | 0.690856 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | 46705 | -0.073866 | | 3 5 6 5 | 14 9 1 1 | 68 93 | 46720 | -0.064233 | | 8 6 1 6 | 6 7 2 1 | 14 119 | 48850 | -0.073866 | | 2 6 7 6 | 14 6 1 1 | 83 118 | 48835 | -0.064233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195863 Printed all double excitations greater than 0.040468 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 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= 1.025693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3462515752 9.4219846455 2 0.3616383817 9.8406809486 3 0.7176733367 19.5288849010 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -196.689633057184608 @@ 8 2 -196.674246250697990 @@ 8 3 -196.318211295707926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6844 % Double Excitation Contribution (+/-): 0.3124 % / 1.0031 % ||T1||/||T2|| : 8.6610 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700154 | | 3 6 | 1 1 | 55 | | 0.700154 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.024543 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.037659 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.024543 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.034079 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037659 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.034079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198680 Printed all double excitations greater than 0.022940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5877 % Double Excitation Contribution (+/-): 0.3379 % / 1.0744 % ||T1||/||T2|| : 8.3549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700426 | | 3 6 | 1 1 | 55 | | -0.700426 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.024681 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.037702 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.024681 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.035411 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.037702 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.035411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023768 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0771 % Double Excitation Contribution (+/-): 98.1509 % / 1.7720 % ||T1||/||T2|| : 0.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.019423 | | 3 6 | 1 1 | 55 | | -0.019423 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.966105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.005553 Printed all double excitations greater than 0.199923 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= 0.717673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345370 9.397992 2 0.360851 9.819251 3 0.749571 20.396875 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= 0.749571 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345452 9.400222 2 0.360922 9.821190 3 0.746659 20.317632 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= 0.746659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345438 9.399840 2 0.360908 9.820810 3 0.746928 20.324955 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= 0.746928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.345439 9.399875 2 0.360909 9.820845 3 0.746904 20.324279 Converged root to diff. 0.000025 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -196.288981087645993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7362 % Double Excitation Contribution (+/-): 0.2996 % / 0.9642 % ||T1||/||T2|| : 8.8390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700339 | | 3 6 | 1 1 | 55 | | 0.700339 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.023471 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.036522 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.023471 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.032911 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.036522 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.032911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6450 % Double Excitation Contribution (+/-): 0.3234 % / 1.0316 % ||T1||/||T2|| : 8.5324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700631 | | 3 6 | 1 1 | 55 | | -0.700631 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.023598 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.036532 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | 0.023598 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.034243 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.036532 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.034243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0590 % Double Excitation Contribution (+/-): 97.9907 % / 1.9503 % ||T1||/||T2|| : 0.0243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.016959 | | 3 6 | 1 1 | 55 | | -0.016959 | +-----------------------------------------------------------------------------+ | 1 8 6 6 | 8 2 1 1 | 89 82 | (+) 21497 | 0.963155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.004858 Printed all double excitations greater than 0.199941 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= 0.360909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344627 9.377791 2 0.360186 9.801153 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= 0.360186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344625 9.377719 2 0.360183 9.801081 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -196.675701507660222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7888 % Double Excitation Contribution (+/-): 0.2867 % / 0.9245 % ||T1||/||T2|| : 9.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700529 | | 3 6 | 1 1 | 55 | | 0.700529 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022398 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.035346 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022398 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031716 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.035346 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.031716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198785 Printed all double excitations greater than 0.022011 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7030 % Double Excitation Contribution (+/-): 0.3090 % / 0.9879 % ||T1||/||T2|| : 8.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700839 | | 3 6 | 1 1 | 55 | | -0.700839 | +-----------------------------------------------------------------------------+ | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | -0.035322 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | -0.033029 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.035322 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.033029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198699 Printed all double excitations greater than 0.022777 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.344625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.344604 9.377151 Converged root to diff. 0.000021 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -196.691280675299140 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7905 % Double Excitation Contribution (+/-): 0.2863 % / 0.9232 % ||T1||/||T2|| : 9.0377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.700535 | | 3 6 | 1 1 | 55 | | 0.700535 | +-----------------------------------------------------------------------------+ | 2 7 6 6 | 11 13 1 1 | 124 67 | (+) 9562 | 0.022366 | | 4 5 5 5 | 7 9 1 1 | 53 93 | (-) 46705 | 0.035312 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (+) 46720 | -0.022366 | | 3 5 6 5 | 14 9 1 1 | 68 93 | (-) 46720 | 0.031681 | | 8 6 1 6 | 6 7 2 1 | 14 119 | (-) 48850 | 0.035312 | | 2 6 7 6 | 14 6 1 1 | 83 118 | (-) 48835 | 0.031681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198787 Printed all double excitations greater than 0.021995 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -196.4934467705 Total MP2 energy: -197.0238372420 Total CC2 energy: -197.0257389830 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6272348 | 17.06793 | 137662.134 | 97.70 | | ^1Ag | 2 | 0.7231347 | 19.67750 | 158709.724 | 96.42 | | ^1Ag | 3 | 1.1728057 | 31.91367 | 257401.098 | 95.55 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5887417 | 16.02048 | 129213.867 | 99.26 | | ^3Ag | 2 | 0.6096680 | 16.58991 | 133806.667 | 99.15 | | ^3Ag | 3 | 1.0974144 | 29.86216 | 240854.616 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3284793 | 8.93838 | 72092.882 | 96.12 | | ^1B3u | 2 | 0.9633209 | 26.21330 | 211424.505 | 96.25 | | ^1B3u | 3 | 1.1567036 | 31.47550 | 253867.085 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3165512 | 8.61380 | 69474.960 | 98.73 | | ^3B3u | 2 | 0.9418978 | 25.63034 | 206722.673 | 98.85 | | ^3B3u | 3 | 1.1462914 | 31.19218 | 251581.879 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3284792 | 8.93837 | 72092.855 | 96.12 | | ^1B2u | 2 | 0.9633207 | 26.21329 | 211424.453 | 96.25 | | ^1B2u | 3 | 1.1567034 | 31.47550 | 253867.060 | 95.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3165514 | 8.61380 | 69475.000 | 98.73 | | ^3B2u | 2 | 0.9418976 | 25.63034 | 206722.637 | 98.85 | | ^3B2u | 3 | 1.1462906 | 31.19215 | 251581.707 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6253454 | 17.01651 | 137247.456 | 97.23 | | ^1B1g | 2 | 0.6272347 | 17.06793 | 137662.110 | 96.91 | | ^1B1g | 3 | 1.3433678 | 36.55490 | 294835.156 | 0.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6096680 | 16.58991 | 133806.667 | 99.15 | | ^3B1g | 2 | 0.6251045 | 17.00996 | 137194.581 | 99.04 | | ^3B1g | 3 | 1.3433663 | 36.55486 | 294834.824 | 0.14 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3466261 | 9.43218 | 76075.640 | 96.87 | | ^1B1u | 2 | 0.3663229 | 9.96815 | 80398.592 | 96.52 | | ^1B1u | 3 | 1.1210733 | 30.50596 | 246047.143 | 94.97 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3195233 | 8.69467 | 70127.261 | 99.07 | | ^3B1u | 2 | 0.3378853 | 9.19433 | 74157.247 | 98.99 | | ^3B1u | 3 | 1.0896496 | 29.65088 | 239150.452 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3346598 | 9.10656 | 73449.345 | 96.94 | | ^1B2g | 2 | 0.4733095 | 12.87941 | 103879.430 | 96.49 | | ^1B2g | 3 | 1.0292860 | 28.00830 | 225902.168 | 97.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3178619 | 8.64946 | 69762.622 | 99.03 | | ^3B2g | 2 | 0.4703690 | 12.79939 | 103234.052 | 98.82 | | ^3B2g | 3 | 1.0094880 | 27.46957 | 221557.008 | 99.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3346598 | 9.10656 | 73449.330 | 96.94 | | ^1B3g | 2 | 0.4733096 | 12.87941 | 103879.447 | 96.49 | | ^1B3g | 3 | 1.0292859 | 28.00829 | 225902.148 | 97.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3178620 | 8.64946 | 69762.644 | 99.03 | | ^3B3g | 2 | 0.4703691 | 12.79939 | 103234.088 | 98.82 | | ^3B3g | 3 | 1.0094894 | 27.46960 | 221557.307 | 99.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3466261 | 9.43218 | 76075.627 | 96.87 | | ^1Au | 2 | 0.3518675 | 9.57480 | 77225.984 | 96.97 | | ^1Au | 3 | 1.4127453 | 38.44275 | 310061.741 | 0.14 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3378853 | 9.19433 | 74157.252 | 98.99 | | ^3Au | 2 | 0.3533283 | 9.61455 | 77546.605 | 98.92 | | ^3Au | 3 | 1.4127528 | 38.44296 | 310063.391 | 0.49 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.3985041420 2 ^1Ag -196.3026042653 3 ^1Ag -195.8529332759 1 ^3Ag -196.4369972821 2 ^3Ag -196.4160709443 3 ^3Ag -195.9283245959 1 ^1B3u -196.6972596382 2 ^1B3u -196.0624180503 3 ^1B3u -195.8690354244 1 ^3B3u -196.7091877684 2 ^3B3u -196.0838411707 3 ^3B3u -195.8794475887 1 ^1B2u -196.6972597633 2 ^1B2u -196.0624182863 3 ^1B2u -195.8690355367 1 ^3B2u -196.7091875882 2 ^3B2u -196.0838413341 3 ^3B2u -195.8794483729 1 ^1B1g -196.4003935539 2 ^1B1g -196.3985042539 3 ^1B1g -195.6823711575 1 ^3B1g -196.4160709443 2 ^3B1g -196.4006344694 3 ^3B1g -195.6823726666 1 ^1B1u -196.6791128616 2 ^1B1u -196.6594160428 3 ^1B1u -195.9046656997 1 ^3B1u -196.7062156688 2 ^3B1u -196.6878537003 3 ^3B1u -195.9360893386 1 ^1B2g -196.6910791410 2 ^1B2g -196.5524294681 3 ^1B2g -195.9964529629 1 ^3B2g -196.7078770861 2 ^3B2g -196.5553700302 3 ^3B2g -196.0162509661 1 ^1B3g -196.6910792097 2 ^1B3g -196.5524293923 3 ^1B3g -195.9964530547 1 ^3B3g -196.7078769836 2 ^3B3g -196.5553698627 3 ^3B3g -196.0162496069 1 ^1Au -196.6791129191 2 ^1Au -196.6738715046 3 ^1Au -195.6129937290 1 ^3Au -196.6878536775 2 ^3Au -196.6724106489 3 ^3Au -195.6129862088 Total SCF energy: -196.4934467705 Total RSTAR energy: -197.0257389830 Total CCSD energy: -197.0238824848 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6285418 | 17.10349 | 137948.969 | 97.58 | | ^1Ag | 2 | 0.7386460 | 20.09958 | 162114.053 | 96.96 | | ^1Ag | 3 | 1.0059460 | 27.37318 | 220779.633 | 0.63 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5893056 | 16.03582 | 129337.624 | 99.32 | | ^3Ag | 2 | 0.6109683 | 16.62529 | 134092.041 | 99.19 | | ^3Ag | 3 | 1.0679384 | 29.06008 | 234385.394 | 2.21 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3392155 | 9.23052 | 74449.199 | 96.57 | | ^1B3u | 2 | 0.9690372 | 26.36884 | 212679.091 | 95.21 | | ^1B3u | 3 | 1.0173952 | 27.68473 | 223292.437 | 0.09 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3260957 | 8.87352 | 71569.741 | 98.96 | | ^3B3u | 2 | 0.9476629 | 25.78722 | 207987.959 | 98.76 | | ^3B3u | 3 | 0.9804387 | 26.67909 | 215181.422 | 0.24 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3392155 | 9.23052 | 74449.199 | 96.57 | | ^1B2u | 2 | 0.9690372 | 26.36884 | 212679.091 | 95.21 | | ^1B2u | 3 | 1.0173952 | 27.68473 | 223292.437 | 0.09 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3260957 | 8.87352 | 71569.741 | 98.96 | | ^3B2u | 2 | 0.9476629 | 25.78722 | 207987.959 | 98.76 | | ^3B2u | 3 | 0.9804387 | 26.67909 | 215181.422 | 0.24 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6269882 | 17.06122 | 137607.999 | 97.11 | | ^1B1g | 2 | 0.6285412 | 17.10348 | 137948.842 | 96.71 | | ^1B1g | 3 | 0.9878443 | 26.88061 | 216806.751 | 0.05 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6109683 | 16.62529 | 134092.041 | 99.19 | | ^3B1g | 2 | 0.6264374 | 17.04623 | 137487.115 | 99.07 | | ^3B1g | 3 | 0.9477277 | 25.78898 | 208002.196 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3512956 | 9.55924 | 77100.464 | 96.91 | | ^1B1u | 2 | 0.3726329 | 10.13986 | 81783.475 | 96.69 | | ^1B1u | 3 | 1.0950061 | 29.79663 | 240326.050 | 9.13 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3228984 | 8.78651 | 70867.999 | 99.17 | | ^3B1u | 2 | 0.3422844 | 9.31403 | 75122.740 | 99.10 | | ^3B1u | 3 | 1.0423715 | 28.36437 | 228774.092 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3391003 | 9.22739 | 74423.906 | 96.97 | | ^1B2g | 2 | 0.4802857 | 13.06924 | 105410.518 | 96.71 | | ^1B2g | 3 | 1.0251022 | 27.89445 | 224983.925 | 96.76 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3215758 | 8.75052 | 70577.721 | 99.11 | | ^3B2g | 2 | 0.4768124 | 12.97473 | 104648.223 | 98.98 | | ^3B2g | 3 | 1.0061852 | 27.37969 | 220832.122 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3391003 | 9.22739 | 74423.906 | 96.97 | | ^1B3g | 2 | 0.4802857 | 13.06924 | 105410.518 | 96.71 | | ^1B3g | 3 | 1.0251022 | 27.89445 | 224983.925 | 96.76 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3215758 | 8.75052 | 70577.721 | 99.11 | | ^3B3g | 2 | 0.4768124 | 12.97473 | 104648.223 | 98.98 | | ^3B3g | 3 | 1.0061852 | 27.37969 | 220832.122 | 99.03 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3512955 | 9.55924 | 77100.450 | 96.91 | | ^1Au | 2 | 0.3566924 | 9.70609 | 78284.922 | 97.06 | | ^1Au | 3 | 1.0758414 | 29.27513 | 236119.886 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3422844 | 9.31403 | 75122.741 | 99.10 | | ^3Au | 2 | 0.3583791 | 9.75199 | 78655.119 | 99.04 | | ^3Au | 3 | 1.0256932 | 27.91053 | 225113.631 | 0.01 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.3953407300 2 ^1Ag -196.2852365036 3 ^1Ag -196.0179364491 1 ^3Ag -196.4345769022 2 ^3Ag -196.4129141864 3 ^3Ag -195.9559440427 1 ^1B3u -196.6846669736 2 ^1B3u -196.0548452372 3 ^1B3u -196.0064872735 1 ^3B3u -196.6977867479 2 ^3B3u -196.0762196046 3 ^3B3u -196.0434437785 1 ^1B2u -196.6846669733 2 ^1B2u -196.0548452371 3 ^1B2u -196.0064872736 1 ^3B2u -196.6977867486 2 ^3B2u -196.0762196046 3 ^3B2u -196.0434437779 1 ^1B1g -196.3968943039 2 ^1B1g -196.3953413081 3 ^1B1g -196.0360382344 1 ^3B1g -196.4129141864 2 ^3B1g -196.3974450887 3 ^3B1g -196.0761547393 1 ^1B1u -196.6725869208 2 ^1B1u -196.6512495524 3 ^1B1u -195.9288764210 1 ^3B1u -196.7009841184 2 ^3B1u -196.6815980948 3 ^3B1u -195.9815110128 1 ^1B2g -196.6847822161 2 ^1B2g -196.5435968222 3 ^1B2g -195.9987802872 1 ^3B2g -196.7023067240 2 ^3B2g -196.5470700943 3 ^3B2g -196.0176972932 1 ^1B3g -196.6847822161 2 ^1B3g -196.5435968222 3 ^1B3g -195.9987802872 1 ^3B3g -196.7023067242 2 ^3B3g -196.5470700937 3 ^3B3g -196.0176972944 1 ^1Au -196.6725869818 2 ^1Au -196.6671901301 3 ^1Au -195.9480411149 1 ^3Au -196.6815980869 2 ^3Au -196.6655033884 3 ^3Au -195.9981893032 Total SCF energy: -196.4934467705 Total RSTAR energy: -197.0238824848 Total CC3 energy: -197.0358846324 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6290302 | 17.11678 | 138056.177 | 96.85 | | ^1Ag | 2 | 0.7360989 | 20.03027 | 161555.035 | 95.14 | | ^1Ag | 3 | 0.7513307 | 20.44475 | 164898.035 | 0.14 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.5922974 | 16.11723 | 129994.262 | 99.10 | | ^3Ag | 2 | 0.6128199 | 16.67568 | 134498.414 | 98.91 | | ^3Ag | 3 | 0.8007197 | 21.78869 | 175737.659 | 0.89 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3400874 | 9.25425 | 74640.557 | 95.21 | | ^1B3u | 2 | 0.7555091 | 20.55845 | 165815.085 | 0.06 | | ^1B3u | 3 | 0.8777724 | 23.88540 | 192648.768 | 3.22 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3279588 | 8.92421 | 71978.643 | 98.52 | | ^3B3u | 2 | 0.7369228 | 20.05269 | 161735.857 | 0.05 | | ^3B3u | 3 | 0.7723024 | 21.01542 | 169500.790 | 0.60 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3400874 | 9.25425 | 74640.557 | 95.21 | | ^1B2u | 2 | 0.7555091 | 20.55845 | 165815.085 | 0.06 | | ^1B2u | 3 | 0.8777724 | 23.88540 | 192648.768 | 3.22 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3279588 | 8.92421 | 71978.643 | 98.52 | | ^3B2u | 2 | 0.7369228 | 20.05269 | 161735.857 | 0.05 | | ^3B2u | 3 | 0.7723024 | 21.01542 | 169500.790 | 0.60 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6281931 | 17.09400 | 137872.439 | 96.08 | | ^1B1g | 2 | 0.6290297 | 17.11677 | 138056.053 | 95.54 | | ^1B1g | 3 | 0.7513364 | 20.44490 | 164899.283 | 0.08 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.6127974 | 16.67506 | 134493.476 | 98.91 | | ^3B1g | 2 | 0.6273843 | 17.07199 | 137694.928 | 98.71 | | ^3B1g | 3 | 0.7060588 | 19.21284 | 154961.998 | 0.41 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3527857 | 9.59979 | 77427.512 | 95.91 | | ^1B1u | 2 | 0.3734801 | 10.16291 | 81969.397 | 95.51 | | ^1B1u | 3 | 0.8093866 | 22.02453 | 177639.816 | 0.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3258284 | 8.86624 | 71511.066 | 98.89 | | ^3B1u | 2 | 0.3445967 | 9.37695 | 75630.230 | 98.79 | | ^3B1u | 3 | 0.7798447 | 21.22065 | 171156.116 | 0.01 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3397963 | 9.24633 | 74576.672 | 96.02 | | ^1B2g | 2 | 0.4809579 | 13.08753 | 105558.049 | 95.39 | | ^1B2g | 3 | 0.7979915 | 21.71445 | 175138.891 | 0.20 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3231525 | 8.79343 | 70923.780 | 98.82 | | ^3B2g | 2 | 0.4782125 | 13.01282 | 104955.518 | 98.53 | | ^3B2g | 3 | 0.7851933 | 21.36620 | 172330.004 | 0.41 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3397963 | 9.24633 | 74576.672 | 96.02 | | ^1B3g | 2 | 0.4809579 | 13.08753 | 105558.049 | 95.39 | | ^1B3g | 3 | 0.7979915 | 21.71445 | 175138.891 | 0.20 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3231525 | 8.79343 | 70923.780 | 98.82 | | ^3B3g | 2 | 0.4782125 | 13.01282 | 104955.518 | 98.53 | | ^3B3g | 3 | 0.7851933 | 21.36620 | 172330.004 | 0.41 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3527835 | 9.59973 | 77427.023 | 95.91 | | ^1Au | 2 | 0.3583799 | 9.75201 | 78655.288 | 96.08 | | ^1Au | 3 | 0.7610705 | 20.70978 | 167035.674 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3446040 | 9.37715 | 75631.826 | 98.79 | | ^3Au | 2 | 0.3601831 | 9.80108 | 79051.058 | 98.70 | | ^3Au | 3 | 0.7469035 | 20.32428 | 163926.379 | 0.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -196.4068544009 2 ^1Ag -196.2997857251 3 ^1Ag -196.2845538943 1 ^3Ag -196.4435871872 2 ^3Ag -196.4230647607 3 ^3Ag -196.2351649318 1 ^1B3u -196.6957972282 2 ^1B3u -196.2803755089 3 ^1B3u -196.1581122523 1 ^3B3u -196.7079258022 2 ^3B3u -196.2989618393 3 ^3B3u -196.2635821988 1 ^1B2u -196.6957972282 2 ^1B2u -196.2803755089 3 ^1B2u -196.1581122523 1 ^3B2u -196.7079258022 2 ^3B2u -196.2989618394 3 ^3B2u -196.2635821987 1 ^1B1g -196.4076915709 2 ^1B1g -196.4068549633 3 ^1B1g -196.2845482092 1 ^3B1g -196.4230872630 2 ^3B1g -196.4085003704 3 ^3B1g -196.3298258093 1 ^1B1u -196.6830989262 2 ^1B1u -196.6624045774 3 ^1B1u -196.2264980698 1 ^3B1u -196.7100562365 2 ^3B1u -196.6912879449 3 ^3B1u -196.2560399783 1 ^1B2g -196.6960883096 2 ^1B2g -196.5549267667 3 ^1B2g -196.2378931228 1 ^3B2g -196.7127321081 2 ^3B2g -196.5576721013 3 ^3B2g -196.2506913525 1 ^1B3g -196.6960883096 2 ^1B3g -196.5549267667 3 ^1B3g -196.2378931228 1 ^3B3g -196.7127321081 2 ^3B3g -196.5576721013 3 ^3B3g -196.2506913528 1 ^1Au -196.6831011524 2 ^1Au -196.6775047693 3 ^1Au -196.2748140939 1 ^3Au -196.6912806753 2 ^3Au -196.6757015077 3 ^3Au -196.2889810876 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 172301.086 43477.259 Date and time (Linux) : Thu Jan 23 08:08:48 2020 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 47 hours 51 minutes 45 seconds Total wall time used in DALTON: 12 hours 4 minutes 39 seconds Date and time (Linux) : Thu Jan 23 08:08:48 2020 Host name : nazare089.cluster