************************************************************************ *************** 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 20:02:34 2020 Host name : nazare065.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.600 ******************************************************************* *********** 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 1.30000000 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 1.3000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.3000000000 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: 1.375861 0.000000 Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.375861 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 17.981920 0.000000 1.000000 0.000000 IC 17.981920 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 28104.84 MHz ( 0.937477 cm-1) @ Nuclear repulsion energy : 31.153846153846 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 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 2.16 seconds Total CPU time used in HERMIT: 2.30 seconds Total wall time used in HERMIT: 0.78 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 -26.386051 -1.806110 -0.790261 Huckel EHT eigenvalues for symmetry : 2 -0.804982 Huckel EHT eigenvalues for symmetry : 3 -0.804982 Huckel EHT eigenvalues for symmetry : 5 -26.386099 -1.446408 -0.555470 Huckel EHT eigenvalues for symmetry : 6 -0.655018 Huckel EHT eigenvalues for symmetry : 7 -0.655018 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Jan 22 20:02:35 2020 Host name : nazare065.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 -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 0.23 seconds WALL time used in FORMSUP is 0.22 seconds @ 1 -198.632927770 2.29D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001275 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.764835038 4.75D-01 -1.32D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 1.999151 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.771919500 9.72D-02 -7.08D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001267 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.772619731 3.59D-02 -7.00D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000366 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.772681996 7.13D-03 -6.23D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000656 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.772684550 7.93D-04 -2.55D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000604 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.772684594 8.89D-05 -4.40D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000607 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.772684594 9.40D-06 -5.75D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000607 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.772684594 7.94D-07 -7.93D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.772684594493 7.94D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.42463586 -1.78322394 -0.76496627 0.45549929 0.65262016 1.42495063 1.96445052 1.98967096 2.32439542 4.08866737 4.10657314 5.07805507 5.20293903 5.27957692 6.49281056 10.94942040 11.53488067 11.71986414 11.91054410 14.38178769 14.65500622 14.89366119 14.99798457 2 B3u -0.81852670 0.55213241 1.42722453 2.07732547 4.12319604 4.39636826 5.11796029 5.44025861 11.29770422 11.80007739 14.29481289 14.78244813 15.11680378 15.40223662 31.28301274 33.85567002 3 B2u -0.81852670 0.55213241 1.42722453 2.07732547 4.12319604 4.39636826 5.11796029 5.44025861 11.29770422 11.80007739 14.29481289 14.78244813 15.11680378 15.40223662 31.28301274 33.85567002 4 B1g 1.42495063 4.10657314 5.20293903 11.53488067 11.91054410 14.89366119 14.99798457 31.19380922 5 B1u -26.42436720 -1.48724945 0.11516970 0.53550628 0.90948061 1.73958590 2.01437343 2.35442496 3.45814559 4.95721583 5.07210451 5.37199691 5.40010329 6.24860705 7.69353679 11.34284939 11.92265818 12.26243591 12.95699843 14.42343456 14.91037197 15.47403755 6 B2g -0.65879558 0.66426451 2.12576016 2.37804249 4.58222752 5.23250207 5.36659901 6.23285956 11.95471941 12.89305290 14.40667357 14.96586629 15.21020709 16.35174261 31.58783479 34.19297953 7 B3g -0.65879558 0.66426451 2.12576016 2.37804249 4.58222752 5.23250207 5.36659901 6.23285956 11.95471941 12.89305290 14.40667357 14.96586629 15.21020709 16.35174261 31.58783480 34.19297953 8 Au 1.73958590 4.95721583 5.40010329 11.92265818 12.26243591 14.91037197 15.47403755 31.37724382 E(LUMO) : 0.11516970 au (symmetry 5) - E(HOMO) : -0.65879558 au (symmetry 6) ------------------------------------------ gap : 0.77396528 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.904 0.441 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.772684594493 @ Nuclear repulsion: 31.153846153846 @ Electronic energy: -229.926530748339 @ Final gradient norm: 0.000000794391 Date and time (Linux) : Wed Jan 22 20:02:35 2020 Host name : nazare065.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 0.7083 -0.0063 0.0034 0.0879 0.0236 -0.0000 -0.2035 2 F :s 0.0044 0.6448 0.1747 0.0601 0.0534 -0.0000 -1.2554 3 F :s -0.0001 0.0018 -0.0080 -0.8694 -0.2380 -0.0000 1.9813 4 F :s -0.0015 0.0039 -0.0030 0.0470 -0.0119 0.0000 -2.3325 5 F :s -0.0018 -0.0352 0.1132 3.1005 0.5108 0.0000 -2.8680 6 F :pz -0.0051 -0.0947 0.6369 -0.0962 0.2250 0.0000 -0.1264 7 F :pz 0.0025 -0.0055 -0.0059 0.1096 -0.5964 -0.0000 -0.4976 8 F :pz 0.0032 0.0072 0.0220 -0.5405 2.7249 0.0000 2.3287 9 F :pz 0.0012 0.0149 -0.0180 0.2975 -1.3617 -0.0000 -0.3964 10 F :dxx -0.0006 0.0013 0.0008 -0.0318 -0.0067 -0.0037 0.0652 11 F :dyy -0.0006 0.0013 0.0008 -0.0318 -0.0067 0.0037 0.0652 12 F :dzz -0.0001 0.0021 -0.0028 -0.0329 -0.0129 -0.0000 0.0658 13 F :dxx 0.0012 -0.0019 -0.0001 -0.0598 -0.0176 -0.0268 0.1320 14 F :dyy 0.0012 -0.0019 -0.0001 -0.0598 -0.0176 0.0268 0.1320 15 F :dzz -0.0008 0.0005 -0.0022 -0.0587 -0.0071 0.0000 0.1649 16 F :dxx 0.0000 0.0007 -0.0049 -0.5726 -0.1598 -0.3476 0.9930 17 F :dyy 0.0000 0.0007 -0.0049 -0.5726 -0.1598 0.3476 0.9930 18 F :dzz 0.0001 0.0077 -0.0237 -0.5767 -0.1678 -0.0000 1.2106 19 F :fxxz -0.0001 0.0001 -0.0002 0.0029 -0.0138 -0.0007 -0.0106 20 F :fyyz -0.0001 0.0001 -0.0002 0.0029 -0.0138 0.0007 -0.0106 21 F :fzzz -0.0001 -0.0002 0.0007 0.0029 -0.0128 0.0000 -0.0118 22 F :fxxz -0.0002 -0.0004 -0.0028 0.0560 -0.2835 0.0091 -0.2496 23 F :fyyz -0.0002 -0.0004 -0.0028 0.0560 -0.2835 -0.0091 -0.2496 24 F :fzzz -0.0002 -0.0031 0.0015 0.0565 -0.2819 -0.0000 -0.2347 25 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0026 0.0073 0.0250 26 F :g500 -0.0003 0.0004 0.0002 -0.0212 -0.0052 0.0000 0.0501 27 F :g500 -0.0001 0.0006 -0.0002 -0.0204 -0.0041 0.0068 0.0429 28 F :g500 -0.0002 0.0002 0.0001 -0.0106 -0.0026 -0.0073 0.0250 29 F :g500 -0.0001 0.0006 -0.0002 -0.0204 -0.0041 -0.0068 0.0429 30 F :g500 0.0000 0.0007 -0.0009 -0.0109 -0.0050 -0.0000 0.0189 Orbital 8 9 10 11 12 13 1 F :s 0.1230 0.0172 -0.0696 -0.0000 -0.3840 0.0000 2 F :s 0.6132 0.1814 0.0221 -0.0000 -0.8508 0.0000 3 F :s -1.2344 -0.2151 1.2621 0.0000 5.1068 -0.0000 4 F :s 1.0004 0.5457 -2.2763 -0.0000 -8.2656 0.0000 5 F :s 2.2146 -0.1221 -0.4532 0.0000 -2.6693 0.0000 6 F :pz -0.0933 -0.7160 -0.5249 0.0000 0.2960 0.0000 7 F :pz -0.7999 -1.5978 0.5220 -0.0000 -0.5061 -0.0000 8 F :pz 3.4779 6.3973 -2.0415 0.0000 2.7217 -0.0000 9 F :pz -0.8573 -0.5735 0.2466 -0.0000 -0.2901 0.0000 10 F :dxx -0.0424 -0.0043 0.0560 -0.0011 0.1561 0.0737 11 F :dyy -0.0424 -0.0043 0.0560 0.0011 0.1561 -0.0737 12 F :dzz -0.0429 -0.0064 -0.0164 0.0000 0.1727 -0.0000 13 F :dxx -0.1204 -0.0067 0.0724 -0.0075 0.3866 0.0224 14 F :dyy -0.1204 -0.0067 0.0724 0.0075 0.3866 -0.0224 15 F :dzz -0.0043 -0.0249 0.1621 0.0000 0.3528 0.0000 16 F :dxx -0.9394 0.0090 0.1674 -0.0420 1.3493 -0.2329 17 F :dyy -0.9394 0.0090 0.1674 0.0420 1.3493 0.2329 18 F :dzz -0.2965 -0.2273 0.4831 0.0000 1.3247 -0.0000 19 F :fxxz -0.0147 -0.0284 0.0236 0.0337 -0.0296 0.0006 20 F :fyyz -0.0147 -0.0284 0.0236 -0.0337 -0.0296 -0.0006 21 F :fzzz -0.0182 -0.0274 0.0136 0.0000 -0.0258 0.0000 22 F :fxxz -0.3810 -0.6997 0.2091 -0.3464 -0.3807 -0.0183 23 F :fyyz -0.3810 -0.6997 0.2091 0.3464 -0.3807 0.0183 24 F :fzzz -0.3627 -0.7347 0.4391 -0.0000 -0.4329 0.0000 25 F :g500 -0.0102 -0.0048 0.0291 -0.0003 0.0547 0.0477 26 F :g500 -0.0205 -0.0096 0.0583 0.0000 0.1095 0.0000 27 F :g500 -0.0318 0.0021 0.0022 0.0055 0.1166 0.0501 28 F :g500 -0.0102 -0.0048 0.0291 0.0003 0.0547 -0.0477 29 F :g500 -0.0318 0.0021 0.0022 -0.0055 0.1166 -0.0501 30 F :g500 -0.0256 0.0015 -0.0239 0.0000 0.0654 -0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6843 0.3372 -0.1785 -0.7085 0.1114 -0.0000 -0.5794 2 F :px -0.0057 -0.5029 -0.1055 -1.6166 -0.3393 -0.0000 1.2579 3 F :px 0.0023 2.3857 0.4607 6.9691 1.6735 0.0000 -6.8335 4 F :px -0.0219 -1.0877 -0.0482 -0.6717 -0.2187 -0.0000 0.6658 5 F :dxz -0.0018 -0.0003 -0.0091 0.0018 0.0416 -0.0000 0.0221 6 F :dxz -0.0030 -0.0027 -0.0596 0.0098 -0.0387 -0.0000 0.0199 7 F :dxz -0.0120 -0.0232 -0.6176 0.1526 -0.2113 0.0000 -0.1036 8 F :fxxx 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 0.0140 0.0706 9 F :fxyy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 -0.0421 0.0706 10 F :fxzz 0.0008 -0.0113 0.0009 -0.0323 0.0176 -0.0000 0.0775 11 F :fxxx -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 -0.1493 1.0437 12 F :fxyy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 0.4479 1.0437 13 F :fxzz 0.0033 -0.2515 -0.0618 -0.7606 -0.6210 -0.0000 0.9593 14 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 0.0015 0.0136 15 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 -0.0044 0.0136 16 F :g500 -0.0006 0.0009 0.0122 -0.0017 0.0386 -0.0000 0.0105 Orbital 8 9 10 11 1 F :px 0.0326 0.3502 -0.0000 5.2992 2 F :px -0.0521 -0.2849 0.0000 -2.5159 3 F :px 0.4856 0.1370 0.0000 -5.7991 4 F :px -0.0425 -0.1075 0.0000 -1.0770 5 F :dxz 0.1479 0.0019 0.0000 -0.0222 6 F :dxz 0.0299 0.2835 -0.0000 0.3024 7 F :dxz -0.4416 -0.0091 -0.0000 -0.0003 8 F :fxxx -0.0072 0.0037 -0.0014 0.0518 9 F :fxyy -0.0072 0.0037 0.0041 0.0518 10 F :fxzz -0.0138 0.0052 0.0000 0.0151 11 F :fxxx -0.1232 -0.0278 -0.0024 0.5634 12 F :fxyy -0.1232 -0.0278 0.0072 0.5634 13 F :fxzz 0.0454 -0.0769 -0.0000 0.5671 14 F :g500 0.0881 0.1284 -0.1440 -0.0516 15 F :g500 0.0881 0.1284 0.4319 -0.0516 16 F :g500 0.1050 -0.2406 -0.0000 -0.0196 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6843 0.3372 -0.1785 -0.7085 0.1114 0.0000 -0.5794 2 F :py -0.0057 -0.5029 -0.1055 -1.6166 -0.3393 -0.0000 1.2579 3 F :py 0.0023 2.3857 0.4607 6.9691 1.6735 0.0000 -6.8335 4 F :py -0.0219 -1.0877 -0.0482 -0.6717 -0.2187 -0.0000 0.6658 5 F :dyz -0.0018 -0.0003 -0.0091 0.0018 0.0416 0.0000 0.0221 6 F :dyz -0.0030 -0.0027 -0.0596 0.0098 -0.0387 -0.0000 0.0199 7 F :dyz -0.0120 -0.0232 -0.6176 0.1526 -0.2113 0.0000 -0.1036 8 F :fxxy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 -0.0421 0.0706 9 F :fyyy 0.0001 -0.0124 -0.0031 -0.0315 -0.0215 0.0140 0.0706 10 F :fyzz 0.0008 -0.0113 0.0009 -0.0323 0.0176 -0.0000 0.0775 11 F :fxxy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 0.4479 1.0437 12 F :fyyy -0.0011 -0.2479 -0.0475 -0.7551 -0.1298 -0.1493 1.0437 13 F :fyzz 0.0033 -0.2515 -0.0618 -0.7606 -0.6210 -0.0000 0.9593 14 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 -0.0044 0.0136 15 F :g500 -0.0002 0.0009 0.0113 -0.0022 0.0312 0.0015 0.0136 16 F :g500 -0.0006 0.0009 0.0122 -0.0017 0.0386 0.0000 0.0105 Orbital 8 9 10 11 1 F :py 0.0326 0.3502 0.0000 5.2992 2 F :py -0.0521 -0.2849 -0.0000 -2.5159 3 F :py 0.4856 0.1370 -0.0000 -5.7991 4 F :py -0.0425 -0.1075 -0.0000 -1.0770 5 F :dyz 0.1479 0.0019 0.0000 -0.0222 6 F :dyz 0.0299 0.2835 -0.0000 0.3024 7 F :dyz -0.4416 -0.0091 -0.0000 -0.0003 8 F :fxxy -0.0072 0.0037 0.0041 0.0518 9 F :fyyy -0.0072 0.0037 -0.0014 0.0518 10 F :fyzz -0.0138 0.0052 0.0000 0.0151 11 F :fxxy -0.1232 -0.0278 0.0072 0.5634 12 F :fyyy -0.1232 -0.0278 -0.0024 0.5634 13 F :fyzz 0.0454 -0.0769 0.0000 0.5671 14 F :g500 0.0881 0.1284 0.4319 -0.0516 15 F :g500 0.0881 0.1284 -0.1440 -0.0516 16 F :g500 0.1050 -0.2406 0.0000 -0.0196 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0074 0.0023 0.1474 -0.0114 -0.0000 -0.1802 -0.0195 2 F :dxy 0.0537 0.0151 0.0448 0.0372 0.0000 3.9773 0.5508 3 F :dxy 0.6951 0.0839 -0.4657 -0.0186 -0.0000 0.1085 -0.0115 4 F :fxyz 0.0014 -0.0673 0.0012 0.0273 0.0000 -0.1167 0.7984 5 F :fxyz -0.0181 0.6927 -0.0366 0.0392 0.0000 0.0527 -0.3136 6 F :g500 -0.0146 0.0006 0.0955 -0.0796 -0.2041 -0.5043 -0.0642 7 F :g500 -0.0146 0.0006 0.0955 -0.0796 0.2041 -0.5043 -0.0642 8 F :g500 -0.0137 -0.0111 0.1003 0.4531 0.0000 -0.5007 -0.0964 Orbital 8 1 F :dxy -3.7852 2 F :dxy 15.3321 3 F :dxy -0.4313 6 F :g500 -1.6349 7 F :g500 -1.6349 8 F :g500 -1.6411 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0041 0.0013 0.0371 0.0908 -0.0000 -0.1101 2 F :s 0.0042 0.7064 -0.2389 0.0421 0.1381 -0.0000 -0.6539 3 F :s -0.0002 0.0092 -0.0143 -0.3315 -1.1412 0.0000 1.0373 4 F :s -0.0013 0.0024 0.0394 0.2114 -1.0891 -0.0000 -1.3677 5 F :s -0.0014 0.0095 -0.4751 0.0638 9.0965 -0.0000 -0.2620 6 F :pz -0.0050 0.1034 0.6934 -0.4035 0.0900 0.0000 -0.6575 7 F :pz 0.0029 -0.0007 0.0498 0.3151 -0.2459 0.0000 -0.7603 8 F :pz 0.0019 -0.0142 -0.2527 -1.6714 1.1831 -0.0000 3.7429 9 F :pz 0.0010 -0.0131 0.5182 1.5861 -2.9068 0.0000 -1.0693 10 F :dxx -0.0005 0.0022 -0.0020 -0.0131 -0.0340 -0.0028 0.0348 11 F :dyy -0.0005 0.0022 -0.0020 -0.0131 -0.0340 0.0028 0.0348 12 F :dzz -0.0001 0.0005 0.0001 -0.0132 -0.0360 0.0000 0.0349 13 F :dxx 0.0013 -0.0008 -0.0020 -0.0232 -0.0784 -0.0373 0.0677 14 F :dyy 0.0013 -0.0008 -0.0020 -0.0232 -0.0784 0.0373 0.0677 15 F :dzz -0.0008 -0.0003 0.0020 -0.0172 -0.0981 0.0000 0.0813 16 F :dxx 0.0000 0.0049 0.0035 -0.1534 -1.0085 -0.3994 0.3890 17 F :dyy 0.0000 0.0049 0.0035 -0.1534 -1.0085 0.3994 0.3890 18 F :dzz 0.0003 -0.0000 -0.0004 -0.2989 -0.9163 0.0000 1.0486 19 F :fxxz -0.0001 -0.0000 0.0022 0.0119 -0.0053 0.0010 -0.0290 20 F :fyyz -0.0001 -0.0000 0.0022 0.0119 -0.0053 -0.0010 -0.0290 21 F :fzzz -0.0001 0.0002 0.0022 0.0088 -0.0037 0.0000 -0.0217 22 F :fxxz -0.0000 0.0006 0.0288 0.1666 -0.1122 -0.0082 -0.4046 23 F :fyyz -0.0000 0.0006 0.0288 0.1666 -0.1122 0.0082 -0.4046 24 F :fzzz -0.0001 0.0012 0.0315 0.1852 -0.1238 0.0000 -0.4585 25 F :g500 -0.0002 0.0004 -0.0005 -0.0049 -0.0114 0.0084 0.0151 26 F :g500 -0.0003 0.0009 -0.0010 -0.0098 -0.0228 0.0000 0.0302 27 F :g500 -0.0001 0.0006 -0.0002 -0.0059 -0.0274 0.0080 0.0160 28 F :g500 -0.0002 0.0004 -0.0005 -0.0049 -0.0114 -0.0084 0.0151 29 F :g500 -0.0001 0.0006 -0.0002 -0.0059 -0.0274 -0.0080 0.0160 30 F :g500 0.0000 0.0001 0.0001 -0.0035 -0.0127 0.0000 0.0075 Orbital 8 9 10 11 12 1 F :s 0.2025 0.0567 -0.0000 0.1589 -0.3567 2 F :s 1.1644 0.3005 -0.0000 0.2741 -0.8273 3 F :s -2.4027 -1.2211 0.0000 -2.1041 5.7650 4 F :s 0.9775 1.3311 -0.0000 3.6267 -7.9982 5 F :s 9.4594 -0.0680 -0.0000 0.0190 -7.3510 6 F :pz -0.1640 0.0416 -0.0000 -0.3005 0.0493 7 F :pz -0.3308 -3.6204 0.0000 0.6398 0.3495 8 F :pz 1.5801 14.2586 0.0000 -4.5732 -2.1764 9 F :pz -2.2775 0.0536 0.0000 0.9329 1.4884 10 F :dxx -0.0705 -0.0312 -0.0300 -0.0867 0.1326 11 F :dyy -0.0705 -0.0312 0.0300 -0.0867 0.1326 12 F :dzz -0.0651 -0.0012 0.0000 -0.0284 0.2015 13 F :dxx -0.1906 -0.0456 -0.0093 -0.1696 0.4220 14 F :dyy -0.1906 -0.0456 0.0093 -0.1696 0.4220 15 F :dzz -0.1643 -0.2227 0.0000 -0.1118 0.5200 16 F :dxx -1.8600 -0.3198 0.0572 -0.3660 2.0761 17 F :dyy -1.8600 -0.3198 -0.0572 -0.3660 2.0761 18 F :dzz -1.1892 -2.3091 0.0000 -0.9053 1.5376 19 F :fxxz -0.0093 -0.0251 -0.0272 0.0688 0.0221 20 F :fyyz -0.0093 -0.0251 0.0272 0.0688 0.0221 21 F :fzzz -0.0048 -0.0249 0.0000 0.0549 0.0106 22 F :fxxz -0.1557 -1.3711 0.3575 0.6996 0.2756 23 F :fyyz -0.1557 -1.3711 -0.3575 0.6996 0.2756 24 F :fzzz -0.1834 -1.3975 -0.0000 0.7861 0.3058 25 F :g500 -0.0223 -0.0202 -0.0201 -0.0358 0.0444 26 F :g500 -0.0447 -0.0405 -0.0000 -0.0717 0.0888 27 F :g500 -0.0585 -0.0075 -0.0140 -0.0261 0.1421 28 F :g500 -0.0223 -0.0202 0.0201 -0.0358 0.0444 29 F :g500 -0.0585 -0.0075 0.0140 -0.0261 0.1421 30 F :g500 -0.0289 0.0132 0.0000 -0.0018 0.0818 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7495 -0.3054 -0.4669 0.4633 0.0000 0.6400 0.1298 2 F :px -0.0033 0.5726 -1.1765 1.4842 -0.0000 -1.5694 -0.0514 3 F :px -0.0041 -2.6511 5.0722 -6.1543 0.0000 7.9655 0.1291 4 F :px 0.0160 1.6815 -1.0716 0.4935 -0.0000 -0.9646 0.1617 5 F :dxz 0.0000 0.0024 0.0007 -0.0042 0.0000 -0.0119 0.1602 6 F :dxz -0.0002 0.0021 0.0815 0.0784 0.0000 -0.0055 -0.0071 7 F :dxz 0.0019 -0.0088 0.7642 0.8323 -0.0000 -0.0345 -0.5975 8 F :fxxx 0.0002 0.0125 -0.0220 0.0238 0.0134 -0.0740 -0.0036 9 F :fxyy 0.0002 0.0125 -0.0220 0.0238 -0.0402 -0.0740 -0.0036 10 F :fxzz 0.0007 0.0119 -0.0220 0.0249 -0.0000 -0.0736 0.0053 11 F :fxxx 0.0003 0.2734 -0.5445 0.6580 -0.1522 -1.1585 -0.0004 12 F :fxyy 0.0003 0.2734 -0.5445 0.6580 0.4567 -1.1585 -0.0004 13 F :fxzz 0.0011 0.2712 -0.5351 0.6709 -0.0000 -1.1247 -0.1866 14 F :g500 0.0000 0.0013 -0.0171 -0.0188 -0.0005 -0.0054 0.1045 15 F :g500 0.0000 0.0013 -0.0171 -0.0188 0.0016 -0.0054 0.1045 16 F :g500 0.0001 0.0014 -0.0146 -0.0153 0.0000 -0.0094 0.0913 Orbital 8 9 10 11 1 F :px 0.0015 0.0000 1.0338 5.1343 2 F :px 0.6106 -0.0000 -0.4794 -2.3359 3 F :px -2.2541 -0.0000 -1.3165 -5.9750 4 F :px -0.0753 -0.0000 -0.2353 -0.9412 5 F :dxz -0.0806 0.0000 0.0050 0.0173 6 F :dxz 0.0773 -0.0000 0.1884 -0.5425 7 F :dxz 1.0436 0.0000 0.2252 -0.0439 8 F :fxxx -0.0054 0.0037 0.0537 0.0221 9 F :fxyy -0.0054 -0.0111 0.0537 0.0221 10 F :fxzz 0.0425 0.0000 -0.1134 0.1029 11 F :fxxx 0.3944 0.0005 0.1336 0.5900 12 F :fxyy 0.3944 -0.0015 0.1336 0.5900 13 F :fxzz -0.3954 0.0000 0.0414 0.5892 14 F :g500 -0.0491 -0.1446 -0.1895 0.0953 15 F :g500 -0.0491 0.4339 -0.1895 0.0953 16 F :g500 -0.0719 0.0000 0.1822 0.0368 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7495 -0.3054 -0.4669 0.4633 0.0000 0.6400 0.1298 2 F :py -0.0033 0.5726 -1.1765 1.4842 -0.0000 -1.5694 -0.0514 3 F :py -0.0041 -2.6511 5.0722 -6.1543 0.0000 7.9655 0.1291 4 F :py 0.0160 1.6815 -1.0716 0.4935 -0.0000 -0.9646 0.1617 5 F :dyz 0.0000 0.0024 0.0007 -0.0042 -0.0000 -0.0119 0.1602 6 F :dyz -0.0002 0.0021 0.0815 0.0784 0.0000 -0.0055 -0.0071 7 F :dyz 0.0019 -0.0088 0.7642 0.8323 -0.0000 -0.0345 -0.5975 8 F :fxxy 0.0002 0.0125 -0.0220 0.0238 -0.0402 -0.0740 -0.0036 9 F :fyyy 0.0002 0.0125 -0.0220 0.0238 0.0134 -0.0740 -0.0036 10 F :fyzz 0.0007 0.0119 -0.0220 0.0249 -0.0000 -0.0736 0.0053 11 F :fxxy 0.0003 0.2734 -0.5445 0.6580 0.4567 -1.1585 -0.0004 12 F :fyyy 0.0003 0.2734 -0.5445 0.6580 -0.1522 -1.1585 -0.0004 13 F :fyzz 0.0011 0.2712 -0.5351 0.6709 -0.0000 -1.1247 -0.1866 14 F :g500 0.0000 0.0013 -0.0171 -0.0188 0.0016 -0.0054 0.1045 15 F :g500 0.0000 0.0013 -0.0171 -0.0188 -0.0005 -0.0054 0.1045 16 F :g500 0.0001 0.0014 -0.0146 -0.0153 -0.0000 -0.0094 0.0913 Orbital 8 9 10 11 1 F :py 0.0015 0.0000 1.0338 5.1343 2 F :py 0.6106 -0.0000 -0.4794 -2.3359 3 F :py -2.2541 -0.0000 -1.3165 -5.9750 4 F :py -0.0753 -0.0000 -0.2353 -0.9412 5 F :dyz -0.0806 0.0000 0.0050 0.0173 6 F :dyz 0.0773 -0.0000 0.1884 -0.5425 7 F :dyz 1.0436 0.0000 0.2252 -0.0439 8 F :fxxy -0.0054 -0.0111 0.0537 0.0221 9 F :fyyy -0.0054 0.0037 0.0537 0.0221 10 F :fyzz 0.0425 0.0000 -0.1134 0.1029 11 F :fxxy 0.3944 -0.0015 0.1336 0.5900 12 F :fyyy 0.3944 0.0005 0.1336 0.5900 13 F :fyzz -0.3954 0.0000 0.0414 0.5892 14 F :g500 -0.0491 0.4339 -0.1895 0.0953 15 F :g500 -0.0491 -0.1446 -0.1895 0.0953 16 F :g500 -0.0719 0.0000 0.1822 0.0368 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0055 0.0601 0.1474 0.0000 0.0067 -0.1945 0.0442 2 F :dxy 0.0746 0.0186 0.0069 0.0000 -0.0897 4.0222 -0.7056 3 F :dxy 0.7989 -0.1145 -0.5822 -0.0000 0.0473 0.1301 -0.0886 4 F :fxyz -0.0020 0.0543 -0.0268 0.0000 -0.0818 -0.1309 -0.8180 5 F :fxyz 0.0163 -0.7150 0.3622 -0.0000 -0.0351 0.0495 0.4302 6 F :g500 -0.0167 0.0401 0.0935 -0.2042 -0.0700 -0.5094 0.1030 7 F :g500 -0.0167 0.0401 0.0935 0.2042 -0.0700 -0.5094 0.1030 8 F :g500 -0.0160 0.0281 0.1040 -0.0000 0.4740 -0.5098 0.0257 Orbital 8 1 F :dxy -3.7925 2 F :dxy 15.3401 3 F :dxy -0.4761 6 F :g500 -1.6346 7 F :g500 -1.6346 8 F :g500 -1.6303 Total CPU time used in SIRIUS : 0.94 seconds Total wall time used in SIRIUS : 0.45 seconds Date and time (Linux) : Wed Jan 22 20:02:35 2020 Host name : nazare065.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.4149992247522505 Iter. 1: Coupled cluster CC2 energy : -199.4149545890293211 Iter. 2: Coupled cluster CC2 energy : -199.4218695787077138 Iter. 3: Coupled cluster CC2 energy : -199.4230936851390936 Iter. 4: Coupled cluster CC2 energy : -199.4229921366190581 Iter. 5: Coupled cluster CC2 energy : -199.4229781082712236 Iter. 6: Coupled cluster CC2 energy : -199.4229887823470619 Iter. 7: Coupled cluster CC2 energy : -199.4229885322595806 Iter. 8: Coupled cluster CC2 energy : -199.4229885144827676 Iter. 9: Coupled cluster CC2 energy : -199.4229885053119915 CC2 energy converged to within 0.10D-07 is -199.422988505312 Final 2-norm of the CC vector function: 1.25570818D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7726845945 Total MP2 energy: -199.4149992248 Total CC2 energy: -199.4229885053 +--------------------------------------------+ ! 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: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8916976030 24.2643260755 2 0.8957240700 24.3738918162 3 0.9054794800 24.6393500241 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.531290902269689 @@ 1 2 -198.527264435262651 @@ 1 3 -198.517509025326461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0851 % Double Excitation Contribution : 3.9149 % ||T1||/||T2|| : 4.9541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.325514 | | 3 3 | 1 1 | 97 | | 0.325514 | | 6 6 | 1 1 | 168 | | 0.610398 | | 7 7 | 1 1 | 183 | | -0.610398 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 168 82 | 14110 | 0.045883 | | 7 3 7 3 | 1 1 1 1 | 183 97 | 16750 | -0.045883 | | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.068110 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.068110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196046 Printed all double excitations greater than 0.039572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1316 % Double Excitation Contribution : 4.8684 % ||T1||/||T2|| : 4.4205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.813139 | | 2 2 | 1 1 | 82 | | 0.324999 | | 3 3 | 1 1 | 97 | | 0.324999 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.061467 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.068800 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.068800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.195071 Printed all double excitations greater than 0.044129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3000 % Double Excitation Contribution : 6.7000 % ||T1||/||T2|| : 3.7317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.447093 | | 2 2 | 1 1 | 82 | | 0.337575 | | 3 3 | 1 1 | 97 | | 0.337575 | | 6 6 | 1 1 | 168 | | 0.493873 | | 7 7 | 1 1 | 183 | | 0.493873 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | 0.086071 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | 0.086071 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.083666 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.083666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193184 Printed all double excitations greater than 0.051769 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.168 Start vector guessed from diagonal ... selected element no.183 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8313031707 22.6209099724 2 0.8694804726 23.6597672035 3 0.8764066786 23.8482388568 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.591685334629972 @@ 1 2 -198.553508032693145 @@ 1 3 -198.546581826667364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8901 % Double Excitation Contribution (+/-): 0.4852 % / 0.6247 % ||T1||/||T2|| : 9.4393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.233509 | | 2 2 | 1 1 | 82 | | -0.441857 | | 3 3 | 1 1 | 97 | | -0.441857 | | 6 6 | 1 1 | 168 | | 0.492417 | | 7 7 | 1 1 | 183 | | 0.492417 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.023693 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.023693 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.024846 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.024846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198887 Printed all double excitations greater than 0.021070 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6929 % Double Excitation Contribution (+/-): 0.4215 % / 0.8856 % ||T1||/||T2|| : 8.6894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.445274 | | 3 3 | 1 1 | 97 | | -0.445274 | | 6 6 | 1 1 | 168 | | -0.539972 | | 7 7 | 1 1 | 183 | | 0.539972 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (+) 49642 | -0.023917 | | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.025861 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (+) 51022 | 0.023917 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.025861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022866 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7633 % Double Excitation Contribution (+/-): 0.3764 % / 0.8603 % ||T1||/||T2|| : 8.9363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.865380 | | 5 5 | 1 2 | 140 | | -0.427652 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.031163 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.027467 | | 1 5 5 1 | 1 1 2 3 | 142 57 | (-) 56083 | -0.022287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022242 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1949031391 5.3035842005 2 0.7394657262 20.1218859850 3 0.8052077903 21.9108185520 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.228085366259535 @@ 2 2 -198.683522779139992 @@ 2 3 -198.617780714963828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7906 % Double Excitation Contribution : 4.2094 % ||T1||/||T2|| : 4.7704 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 | 111 | | 0.960732 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.126676 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.050913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1992 % Double Excitation Contribution : 5.8008 % ||T1||/||T2|| : 4.0298 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 | 112 | | 0.949470 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.119190 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.055748 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | -0.048345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194113 Printed all double excitations greater than 0.048170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8276 % Double Excitation Contribution : 7.1724 % ||T1||/||T2|| : 3.5976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.955275 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.055430 | | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | 0.059520 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.166915 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.064482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053562 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1473176745 4.0087178424 2 0.7247895674 19.7225273902 3 0.7886063875 21.4590714008 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.275670830787760 @@ 2 2 -198.698198937900798 @@ 2 3 -198.634382117808372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7966 % Double Excitation Contribution (+/-): 0.2969 % / 0.9065 % ||T1||/||T2|| : 9.0609 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 | 111 | | 0.972235 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.024629 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.053652 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.023712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0907 % Double Excitation Contribution (+/-): 0.6741 % / 1.2352 % ||T1||/||T2|| : 7.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.270275 | | 5 6 | 2 1 | 112 | | 0.930982 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.056212 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8933 % Double Excitation Contribution (+/-): 1.2117 % / 1.8950 % ||T1||/||T2|| : 5.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.938705 | | 5 6 | 2 1 | 112 | | -0.235016 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.076912 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | -0.037616 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.038280 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.086347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035252 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1949031391 5.3035842005 2 0.7394657262 20.1218859850 3 0.8052077903 21.9108185520 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.228085366259506 @@ 3 2 -198.683522779139992 @@ 3 3 -198.617780714963828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7906 % Double Excitation Contribution : 4.2094 % ||T1||/||T2|| : 4.7704 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 | 119 | | 0.960732 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.126676 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.050913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195745 Printed all double excitations greater than 0.041034 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1992 % Double Excitation Contribution : 5.8008 % ||T1||/||T2|| : 4.0298 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 | 120 | | 0.949470 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.119190 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.055748 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | -0.048345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.194113 Printed all double excitations greater than 0.048170 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8276 % Double Excitation Contribution : 7.1724 % ||T1||/||T2|| : 3.5976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.955275 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.055430 | | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | 0.059520 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.166915 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.064482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192694 Printed all double excitations greater than 0.053562 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1473176745 4.0087178424 2 0.7247895674 19.7225273902 3 0.7886063875 21.4590714008 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.275670830787732 @@ 3 2 -198.698198937900798 @@ 3 3 -198.634382117808372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7966 % Double Excitation Contribution (+/-): 0.2969 % / 0.9065 % ||T1||/||T2|| : 9.0609 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 | 119 | | 0.972235 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.053652 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.023712 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.024629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198793 Printed all double excitations greater than 0.021940 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0907 % Double Excitation Contribution (+/-): 0.6741 % / 1.2352 % ||T1||/||T2|| : 7.1677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.270275 | | 5 7 | 2 1 | 120 | | 0.930982 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.056212 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.198082 Printed all double excitations greater than 0.027635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8933 % Double Excitation Contribution (+/-): 1.2117 % / 1.8950 % ||T1||/||T2|| : 5.5846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.938705 | | 5 7 | 2 1 | 120 | | -0.235016 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.076912 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | -0.037616 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.038280 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.086347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035252 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8916484468 24.2629884667 2 0.8916973816 24.2643200497 3 0.9076424806 24.6982082636 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.531340058489576 @@ 4 2 -198.531291123711469 @@ 4 3 -198.515346024760476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0069 % Double Excitation Contribution : 3.9931 % ||T1||/||T2|| : 4.9034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.334532 | | 3 2 | 1 1 | 25 | | -0.334971 | | 6 7 | 1 1 | 86 | | -0.604329 | | 7 6 | 1 1 | 71 | | 0.605126 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.066828 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.066740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7140 % Double Excitation Contribution : 4.2860 % ||T1||/||T2|| : 4.7257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.323792 | | 3 2 | 1 1 | 25 | | -0.325945 | | 6 7 | 1 1 | 86 | | 0.607282 | | 7 6 | 1 1 | 71 | | 0.611164 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.068195 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.067768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195667 Printed all double excitations greater than 0.041405 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8336 % Double Excitation Contribution : 8.1664 % ||T1||/||T2|| : 3.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.597984 | | 3 2 | 1 1 | 25 | | 0.598034 | | 6 7 | 1 1 | 86 | | 0.316369 | | 7 6 | 1 1 | 71 | | 0.316359 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.072121 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.072116 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.121169 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.121164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.191660 Printed all double excitations greater than 0.057154 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8694807438 23.6597745839 2 0.8919941687 24.2723960363 3 0.9065627250 24.6688266195 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.553507761466619 @@ 4 2 -198.530994336656391 @@ 4 3 -198.516425780344264 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6929 % Double Excitation Contribution (+/-): 0.4215 % / 0.8856 % ||T1||/||T2|| : 8.6894 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.445268 | | 3 2 | 1 1 | 25 | | -0.445275 | | 6 7 | 1 1 | 86 | | 0.539974 | | 7 6 | 1 1 | 71 | | 0.539975 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.023917 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.025861 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.023917 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.025861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.198689 Printed all double excitations greater than 0.022866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4852 % Double Excitation Contribution (+/-): 0.4800 % / 1.0348 % ||T1||/||T2|| : 8.0631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.344708 | | 3 2 | 1 1 | 25 | | 0.344723 | | 6 7 | 1 1 | 86 | | 0.609356 | | 7 6 | 1 1 | 71 | | -0.609348 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | -0.031059 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.033492 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.031061 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.033494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198479 Printed all double excitations greater than 0.024616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4241 % Double Excitation Contribution (+/-): 1.4343 % / 2.1416 % ||T1||/||T2|| : 5.1928 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.534502 | | 3 2 | 1 1 | 25 | | 0.534609 | | 6 7 | 1 1 | 86 | | 0.441133 | | 7 6 | 1 1 | 71 | | 0.441215 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.054043 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.054030 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.040375 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.043152 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.040367 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.043144 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.058724 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.058711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196392 Printed all double excitations greater than 0.037820 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5684036430 15.4670499167 2 0.7677722013 20.8921443548 3 0.8298189641 22.5805226559 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.854584862287396 @@ 5 2 -198.655216304032137 @@ 5 3 -198.593169541246425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5960 % Double Excitation Contribution : 3.4040 % ||T1||/||T2|| : 5.3270 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 | 169 | | -0.272585 | | 3 7 | 1 1 | 184 | | -0.272585 | | 5 1 | 1 3 | 57 | | 0.882142 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.078762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.196567 Printed all double excitations greater than 0.036900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7230 % Double Excitation Contribution : 5.2770 % ||T1||/||T2|| : 4.2368 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 | 169 | | 0.686085 | | 3 7 | 1 1 | 184 | | -0.686085 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.091645 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.091645 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.070455 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.070455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.194651 Printed all double excitations greater than 0.045943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7412 % Double Excitation Contribution : 6.2588 % ||T1||/||T2|| : 3.8701 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 | 169 | | 0.598885 | | 3 7 | 1 1 | 184 | | 0.598885 | | 5 1 | 1 3 | 57 | | 0.333125 | | 5 1 | 2 3 | 58 | | 0.263414 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.099058 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.099058 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.066025 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | 0.054413 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | 0.054413 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.066025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.193640 Printed all double excitations greater than 0.050035 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3048442928 8.2952351751 2 0.7335498563 19.9609069775 3 0.7548728045 20.5411339132 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.118144212529558 @@ 5 2 -198.689438648993132 @@ 5 3 -198.668115700801167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4910 % Double Excitation Contribution (+/-): 0.1342 % / 0.3748 % ||T1||/||T2|| : 13.9815 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.969021 | | 5 1 | 2 3 | 58 | | -0.220075 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.014912 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199490 Printed all double excitations greater than 0.014268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3032 % Double Excitation Contribution (+/-): 0.7279 % / 0.9689 % ||T1||/||T2|| : 7.6115 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 | 169 | | 0.686564 | | 3 7 | 1 1 | 184 | | 0.686564 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.044096 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.044096 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.039381 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.039381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026052 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0751 % Double Excitation Contribution (+/-): 0.7108 % / 1.2141 % ||T1||/||T2|| : 7.1380 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 | 169 | | -0.695541 | | 3 7 | 1 1 | 184 | | 0.695541 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.045320 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.045320 | | 1 6 5 6 | 13 1 1 1 | 127 168 | (-) 33193 | 0.028811 | | 6 7 2 7 | 13 1 1 1 | 97 183 | (-) 36133 | -0.028811 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.042154 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.042154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027748 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3375248986 9.1845196953 2 0.6615131762 18.0006891977 3 0.8514810089 23.1699768799 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.085463606745833 @@ 6 2 -198.761475329106048 @@ 6 3 -198.571507496439153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3513 % Double Excitation Contribution : 5.6487 % ||T1||/||T2|| : 4.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.954391 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.060515 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.159652 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | 0.054088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194269 Printed all double excitations greater than 0.047534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5071 % Double Excitation Contribution : 5.4929 % ||T1||/||T2|| : 4.1479 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 | 112 | | 0.961988 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.053163 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.126798 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.058194 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.049618 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.048874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194430 Printed all double excitations greater than 0.046874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2314 % Double Excitation Contribution : 4.7686 % ||T1||/||T2|| : 4.4688 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 | 113 | | 0.905384 | | 5 2 | 2 1 | 47 | | -0.340519 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 25 13 2 3 | 53 43 | 8369 | -0.047731 | | 7 2 3 1 | 6 12 1 3 | 105 42 | 8223 | 0.104447 | | 5 5 1 6 | 23 15 1 1 | 23 125 | 24575 | 0.048549 | | 6 5 1 5 | 10 14 3 2 | 40 153 | 51140 | -0.044057 | | 2 5 5 5 | 4 13 2 2 | 100 152 | 51054 | 0.045998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043674 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no.113 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3009446028 8.1891192128 2 0.6490306975 17.6610236731 3 0.8451032680 22.9964297213 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.122043902507073 @@ 6 2 -198.773957807834989 @@ 6 3 -198.577885237361500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5768 % Double Excitation Contribution (+/-): 0.2992 % / 1.1240 % ||T1||/||T2|| : 8.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.972341 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.027890 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.064983 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | 0.026655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9847 % Double Excitation Contribution (+/-): 0.7556 % / 1.2597 % ||T1||/||T2|| : 6.9729 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 | 112 | | 0.976989 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.062645 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.058774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2623 % Double Excitation Contribution (+/-): 0.5984 % / 1.1393 % ||T1||/||T2|| : 7.5199 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 | 113 | | 0.866241 | | 5 2 | 2 1 | 47 | | -0.462754 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 6 12 1 3 | 105 42 | (-) 8223 | 0.046682 | | 6 1 1 1 | 15 8 1 3 | 15 62 | (+) 37829 | -0.048646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198255 Printed all double excitations greater than 0.026364 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3375248986 9.1845196953 2 0.6615131762 18.0006891977 3 0.8514810089 23.1699768799 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.085463606745833 @@ 7 2 -198.761475329106048 @@ 7 3 -198.571507496439153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3513 % Double Excitation Contribution : 5.6487 % ||T1||/||T2|| : 4.0869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.954391 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.060515 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.159652 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | 0.054088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.194269 Printed all double excitations greater than 0.047534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5071 % Double Excitation Contribution : 5.4929 % ||T1||/||T2|| : 4.1479 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 | 120 | | 0.961988 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.053163 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.126798 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.058194 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.049618 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.048874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194430 Printed all double excitations greater than 0.046874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1700 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2314 % Double Excitation Contribution : 4.7686 % ||T1||/||T2|| : 4.4688 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 | 121 | | 0.905384 | | 5 3 | 2 1 | 55 | | -0.340519 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 5 13 3 3 | 61 43 | 8377 | -0.047731 | | 7 3 3 1 | 14 12 1 3 | 113 42 | 8231 | 0.104447 | | 5 5 1 7 | 15 18 2 1 | 43 136 | 26773 | 0.048549 | | 7 5 1 5 | 10 25 2 2 | 25 164 | 67331 | -0.044057 | | 3 5 5 5 | 4 24 1 2 | 85 163 | 67245 | 0.045998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195173 Printed all double excitations greater than 0.043674 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no.121 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3009446028 8.1891192128 2 0.6490306975 17.6610236731 3 0.8451032680 22.9964297213 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.122043902507073 @@ 7 2 -198.773957807834989 @@ 7 3 -198.577885237361500 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5768 % Double Excitation Contribution (+/-): 0.2992 % / 1.1240 % ||T1||/||T2|| : 8.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.972341 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.027890 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.064983 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | 0.026655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9847 % Double Excitation Contribution (+/-): 0.7556 % / 1.2597 % ||T1||/||T2|| : 6.9729 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 | 120 | | 0.976989 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.062645 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.058774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2623 % Double Excitation Contribution (+/-): 0.5984 % / 1.1393 % ||T1||/||T2|| : 7.5199 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 | 121 | | 0.866241 | | 5 3 | 2 1 | 55 | | -0.462754 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 14 12 1 3 | 113 42 | (-) 8231 | 0.046682 | | 1 1 7 1 | 12 18 1 3 | 131 72 | (+) 54005 | -0.048646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198255 Printed all double excitations greater than 0.026364 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7677723262 20.8921477542 2 0.7695281954 20.9399273844 3 1.0308765952 28.0515791064 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.655216179106532 @@ 8 2 -198.653460309949622 @@ 8 3 -198.392111910062255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7230 % Double Excitation Contribution : 5.2770 % ||T1||/||T2|| : 4.2368 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 | 86 | | 0.686077 | | 3 6 | 1 1 | 71 | | 0.686093 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.091647 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194652 Printed all double excitations greater than 0.045943 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8849 % Double Excitation Contribution : 5.1151 % ||T1||/||T2|| : 4.3070 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 | 86 | | 0.686468 | | 3 6 | 1 1 | 71 | | -0.686432 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.091689 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.091693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.194818 Printed all double excitations greater than 0.045233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9420 % Double Excitation Contribution : 7.0580 % ||T1||/||T2|| : 3.6288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.680324 | | 7 2 | 1 1 | 25 | | 0.680421 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.117918 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.117899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192813 Printed all double excitations greater than 0.053134 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7548741797 20.5411713337 2 0.7697314877 20.9454592491 3 1.0231422358 27.8411164797 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.668114325624430 @@ 8 2 -198.653257017657438 @@ 8 3 -198.399846269514939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0752 % Double Excitation Contribution (+/-): 0.7107 % / 1.2141 % ||T1||/||T2|| : 7.1381 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 | 86 | | 0.695573 | | 3 6 | 1 1 | 71 | | 0.695508 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.045318 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.045323 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042152 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9110 % Double Excitation Contribution (+/-): 0.7646 % / 1.3244 % ||T1||/||T2|| : 6.8461 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 | 86 | | -0.697300 | | 3 6 | 1 1 | 71 | | 0.697337 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.046578 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.046576 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.043343 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.043342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197900 Printed all double excitations greater than 0.028907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0608 % Double Excitation Contribution (+/-): 1.1332 % / 1.8060 % ||T1||/||T2|| : 5.7465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.694042 | | 7 2 | 1 1 | 25 | | 0.694059 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.054998 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.060338 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.054996 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.060336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197039 Printed all double excitations greater than 0.034288 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4229885053119915 Iter. 1: Coupled cluster CCSD energy : -199.4038617623419896 Iter. 2: Coupled cluster CCSD energy : -199.4128024164538431 Iter. 3: Coupled cluster CCSD energy : -199.4153617093213313 Iter. 4: Coupled cluster CCSD energy : -199.4154967869472159 Iter. 5: Coupled cluster CCSD energy : -199.4155414651301612 Iter. 6: Coupled cluster CCSD energy : -199.4155318768565905 Iter. 7: Coupled cluster CCSD energy : -199.4155254956818908 Iter. 8: Coupled cluster CCSD energy : -199.4155243183320749 Iter. 9: Coupled cluster CCSD energy : -199.4155234494013200 Iter. 10: Coupled cluster CCSD energy : -199.4155233771010103 Iter. 11: Coupled cluster CCSD energy : -199.4155232535215134 Iter. 12: Coupled cluster CCSD energy : -199.4155232529638511 CCSD energy converged to within 0.10D-07 is -199.415523252964 Final 2-norm of the CC vector function: 3.35271075D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7726845945 Total RSTAR energy: -199.4229885053 Total CCSD energy: -199.4155232530 +--------------------------------------------+ ! 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: 92425 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 0.5692346277 15.4896621605 2 0.5765655911 15.6891478222 3 0.8921771980 24.2773765173 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.846288625243034 @@ 1 2 -198.838957661844944 @@ 1 3 -198.523346054993965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3666 % Double Excitation Contribution : 99.6334 % ||T1||/||T2|| : 0.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.019797 | | 3 3 | 1 1 | 97 | | 0.019797 | | 6 6 | 1 1 | 168 | | -0.035467 | | 7 7 | 1 1 | 183 | | 0.035467 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.587461 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.202932 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.587461 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.202932 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.304154 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.304154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.012110 Printed all double excitations greater than 0.199633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8645 % Double Excitation Contribution : 99.1355 % ||T1||/||T2|| : 0.0934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.021370 | | 3 3 | 1 1 | 97 | | -0.021370 | | 5 5 | 1 2 | 140 | | 0.067665 | | 6 6 | 1 1 | 168 | | -0.035863 | | 7 7 | 1 1 | 183 | | -0.035863 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.578996 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.578996 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.315468 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.315468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9368 Printed all single excitations greater than 0.018596 Printed all double excitations greater than 0.199134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0048 % Double Excitation Contribution : 6.9952 % ||T1||/||T2|| : 3.6463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.869408 | | 5 5 | 1 2 | 140 | | 0.348034 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | 47640 | 0.064988 | | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | 0.103559 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.124226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9526 Printed all single excitations greater than 0.192878 Printed all double excitations greater than 0.052897 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 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 0.8303581424 22.5951944445 2 0.8718082892 23.7231103147 3 0.8720272543 23.7290686582 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.585165110570586 @@ 1 2 -198.543714963769361 @@ 1 3 -198.543495998667368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8388 % Double Excitation Contribution (+/-): 0.3805 % / 0.7807 % ||T1||/||T2|| : 9.2258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.251549 | | 2 2 | 1 1 | 82 | | -0.450739 | | 3 3 | 1 1 | 97 | | -0.450739 | | 5 5 | 1 2 | 140 | | 0.224847 | | 6 6 | 1 1 | 168 | | 0.472747 | | 7 7 | 1 1 | 183 | | 0.472747 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | -0.022829 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.022829 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.030651 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.030651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198835 Printed all double excitations greater than 0.021552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5968 % Double Excitation Contribution (+/-): 0.2501 % / 1.1531 % ||T1||/||T2|| : 8.3825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.827506 | | 5 5 | 1 2 | 140 | | -0.502949 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.035875 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.039539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7426 % Double Excitation Contribution (+/-): 0.2814 % / 0.9761 % ||T1||/||T2|| : 8.8615 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.475653 | | 3 3 | 1 1 | 97 | | -0.475653 | | 6 6 | 1 1 | 168 | | -0.513102 | | 7 7 | 1 1 | 183 | | 0.513102 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | (-) 49642 | 0.023286 | | 7 5 3 1 | 1 1 1 3 | 100 57 | (-) 51022 | -0.023286 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.027482 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.027482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198739 Printed all double excitations greater than 0.022427 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.1916037969 5.2138045323 2 0.7555788822 20.5603472634 3 0.8284047185 22.5420390760 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.223919456110877 @@ 2 2 -198.659944370801952 @@ 2 3 -198.587118534481021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2152 % Double Excitation Contribution : 5.7848 % ||T1||/||T2|| : 4.0357 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 | 111 | | 0.951531 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.171799 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.056491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9839 % Double Excitation Contribution : 5.0161 % ||T1||/||T2|| : 4.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.232145 | | 5 6 | 2 1 | 112 | | 0.926860 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.045996 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.095606 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.055841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1593 % Double Excitation Contribution : 7.8407 % ||T1||/||T2|| : 3.4284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.926435 | | 5 6 | 2 1 | 112 | | -0.202398 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.063783 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.065383 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.181709 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.066709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191999 Printed all double excitations greater than 0.056003 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.1438735536 3.9149985456 2 0.7352573586 20.0073704776 3 0.8131836521 22.1278527915 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.271649699329743 @@ 2 2 -198.680265894379943 @@ 2 3 -198.602339600828174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6067 % Double Excitation Contribution (+/-): 0.2071 % / 1.1862 % ||T1||/||T2|| : 8.4126 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 | 111 | | 0.969717 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.028535 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.067857 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.026129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4512 % Double Excitation Contribution (+/-): 0.3857 % / 1.1631 % ||T1||/||T2|| : 7.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.394036 | | 5 6 | 2 1 | 112 | | 0.884798 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.026256 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.037949 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.046365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1763 % Double Excitation Contribution (+/-): 0.7825 % / 2.0412 % ||T1||/||T2|| : 5.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.883605 | | 1 2 | 2 1 | 47 | | 0.199985 | | 5 6 | 2 1 | 112 | | -0.370115 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.058976 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | 0.039327 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.093953 | | 1 1 6 5 | 25 10 1 2 | 136 151 | (-) 65398 | 0.034442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197156 Printed all double excitations greater than 0.033608 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.1916037969 5.2138045323 2 0.7555788822 20.5603472634 3 0.8284047185 22.5420390760 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.223919456110877 @@ 3 2 -198.659944370801924 @@ 3 3 -198.587118534481050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2152 % Double Excitation Contribution : 5.7848 % ||T1||/||T2|| : 4.0357 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 | 119 | | 0.951531 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.171799 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.056491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194129 Printed all double excitations greater than 0.048103 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9839 % Double Excitation Contribution : 5.0161 % ||T1||/||T2|| : 4.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.232145 | | 5 7 | 2 1 | 120 | | 0.926860 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.045996 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.095606 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.055841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.194919 Printed all double excitations greater than 0.044793 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1593 % Double Excitation Contribution : 7.8407 % ||T1||/||T2|| : 3.4284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.926435 | | 5 7 | 2 1 | 120 | | -0.202398 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.063783 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.065383 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.181709 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.066709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191999 Printed all double excitations greater than 0.056003 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.1438735536 3.9149985456 2 0.7352573586 20.0073704776 3 0.8131836521 22.1278527915 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.271649699329743 @@ 3 2 -198.680265894379943 @@ 3 3 -198.602339600828174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6067 % Double Excitation Contribution (+/-): 0.2071 % / 1.1862 % ||T1||/||T2|| : 8.4126 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 | 119 | | 0.969717 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.067857 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.026129 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.028535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.198602 Printed all double excitations greater than 0.023608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.0074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4512 % Double Excitation Contribution (+/-): 0.3857 % / 1.1631 % ||T1||/||T2|| : 7.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.394036 | | 5 7 | 2 1 | 120 | | 0.884798 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.026256 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.037949 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.046365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1763 % Double Excitation Contribution (+/-): 0.7825 % / 2.0412 % ||T1||/||T2|| : 5.8664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.883605 | | 1 3 | 2 1 | 55 | | 0.199985 | | 5 7 | 2 1 | 120 | | -0.370115 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.058976 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | 0.039327 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.093953 | | 4 1 6 5 | 3 21 1 2 | 114 162 | (-) 66982 | 0.034442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197156 Printed all double excitations greater than 0.033608 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.5692347335 15.4896650382 2 0.8961671044 24.3859473938 3 0.8967033925 24.4005405367 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.846288519489548 @@ 4 2 -198.519356148577970 @@ 4 3 -198.518819860425054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1954 % Double Excitation Contribution : 99.8046 % ||T1||/||T2|| : 0.0442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.014452 | | 3 2 | 1 1 | 25 | | -0.014452 | | 6 7 | 1 1 | 86 | | -0.025893 | | 7 6 | 1 1 | 71 | | -0.025893 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.857783 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.444113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.008841 Printed all double excitations greater than 0.199804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3859 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4382 % Double Excitation Contribution : 4.5618 % ||T1||/||T2|| : 4.5740 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.444056 | | 3 2 | 1 1 | 25 | | -0.444057 | | 6 7 | 1 1 | 86 | | 0.527004 | | 7 6 | 1 1 | 71 | | 0.527005 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.043955 | | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.048946 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.048946 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.047727 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | -0.047727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.195385 Printed all double excitations greater than 0.042717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0124 % Double Excitation Contribution : 3.9876 % ||T1||/||T2|| : 4.9069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.439497 | | 3 2 | 1 1 | 25 | | -0.439497 | | 6 7 | 1 1 | 86 | | -0.533045 | | 7 6 | 1 1 | 71 | | 0.533045 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.050056 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.050056 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.047157 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.047157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039938 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.5554049286 15.1133369055 2 0.8720253721 23.7290174417 3 0.8954014263 24.3651122344 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.860118324318620 @@ 4 2 -198.543497880841159 @@ 4 3 -198.520121826621079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7226 % Double Excitation Contribution (+/-): 0.1437 % / 99.1337 % ||T1||/||T2|| : 0.0853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.024075 | | 3 2 | 1 1 | 25 | | 0.024075 | | 6 7 | 1 1 | 86 | | -0.051359 | | 7 6 | 1 1 | 71 | | 0.051359 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.876499 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.396836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.017001 Printed all double excitations greater than 0.199276 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7425 % Double Excitation Contribution (+/-): 0.2817 % / 0.9758 % ||T1||/||T2|| : 8.8612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.475662 | | 3 2 | 1 1 | 25 | | -0.475662 | | 6 7 | 1 1 | 86 | | 0.513093 | | 7 6 | 1 1 | 71 | | 0.513093 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.023282 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.023282 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.027462 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.027462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5257 % Double Excitation Contribution (+/-): 0.2713 % / 1.2030 % ||T1||/||T2|| : 8.1750 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.455045 | | 3 2 | 1 1 | 25 | | 0.455045 | | 6 7 | 1 1 | 86 | | 0.531686 | | 7 6 | 1 1 | 71 | | -0.531686 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.032526 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | 0.024517 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.024517 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.024613 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.024613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198520 Printed all double excitations greater than 0.024284 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 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 0.5663712547 15.4117458168 2 0.7819661926 21.2783825065 3 0.8549356267 23.2639818126 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.849151998275971 @@ 5 2 -198.633557060348664 @@ 5 3 -198.560587626276856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4117 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4122 % Double Excitation Contribution : 4.5878 % ||T1||/||T2|| : 4.5604 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 | 169 | | -0.260652 | | 3 7 | 1 1 | 184 | | -0.260652 | | 5 1 | 1 3 | 57 | | 0.880658 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.106137 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.051652 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.051652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.195358 Printed all double excitations greater than 0.042838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2232 % Double Excitation Contribution : 4.7768 % ||T1||/||T2|| : 4.4648 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 | 169 | | 0.685189 | | 3 7 | 1 1 | 184 | | -0.685189 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.083932 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.083932 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.061102 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.061102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2282 % Double Excitation Contribution : 5.7718 % ||T1||/||T2|| : 4.0405 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 | 169 | | 0.596528 | | 3 7 | 1 1 | 184 | | 0.596528 | | 5 1 | 1 3 | 57 | | 0.308710 | | 5 1 | 2 3 | 58 | | 0.317514 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.088205 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.088205 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.060512 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | -0.048783 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | 0.053261 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.053261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194142 Printed all double excitations greater than 0.048049 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 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 0.2902502918 7.8981122063 2 0.6190824788 16.8460911886 3 0.7429360412 20.2163180604 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.125272961196970 @@ 5 2 -198.796440774153439 @@ 5 3 -198.672587211768814 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4249 % Double Excitation Contribution (+/-): 0.1214 % / 0.4537 % ||T1||/||T2|| : 13.1486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.967699 | | 5 1 | 2 3 | 58 | | -0.223208 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003288 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.007902 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.009772 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.011555 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005525 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003536 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007702 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003167 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007702 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003167 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003198 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003516 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.003920 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006652 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.011932 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.003967 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003602 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003602 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012175 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004330 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005256 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003330 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005256 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003330 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.009538 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004743 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009016 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003188 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003188 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010327 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003195 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003298 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003501 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005360 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004205 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.005569 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003383 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007302 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.004709 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003145 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003878 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.004431 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.005634 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003228 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003419 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004497 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003410 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004162 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004497 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003410 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004162 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003145 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003878 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.004431 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.005634 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003228 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003419 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.004000 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004165 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003062 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005155 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004272 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004084 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003404 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003126 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003997 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004084 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003404 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003126 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003997 | | 7 5 3 5 | 15 5 1 2 | 114 144 | (-) 28428 | -0.003230 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003963 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005387 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.003892 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004031 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005558 | | 6 6 2 6 | 7 1 1 1 | 91 168 | (-) 33157 | 0.003065 | | 6 6 2 6 | 5 2 1 1 | 89 169 | (+) 33353 | -0.003059 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003225 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004331 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003886 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.006462 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009716 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.003892 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004031 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005558 | | 5 7 1 7 | 20 1 3 1 | 76 183 | (-) 36112 | 0.003065 | | 5 7 1 7 | 18 2 3 1 | 74 184 | (+) 36308 | -0.003059 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003225 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004331 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.006462 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009716 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003886 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006933 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004110 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004118 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003558 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.008582 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003210 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003321 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.003984 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.005021 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.003733 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004411 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006038 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003523 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006933 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004110 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004118 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003558 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.008582 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003210 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003321 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.003984 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.005021 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.003733 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004411 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006038 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199424 Printed all double excitations greater than 0.003033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2612 % Double Excitation Contribution (+/-): 0.1398 % / 96.5990 % ||T1||/||T2|| : 0.1836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.119397 | | 3 7 | 1 1 | 184 | | -0.119397 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.673697 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.673697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.036118 Printed all double excitations greater than 0.196712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4932 % Double Excitation Contribution (+/-): 0.4771 % / 1.0297 % ||T1||/||T2|| : 8.0850 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 | 169 | | 0.680264 | | 3 7 | 1 1 | 184 | | 0.680264 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.041655 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.041655 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.031265 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.026981 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.031265 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.026981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.198488 Printed all double excitations greater than 0.024550 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.3229105774 8.7868437873 2 0.6779118635 18.4469201792 3 0.8530803018 23.2134958555 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.092612675557916 @@ 6 2 -198.737611389425524 @@ 6 3 -198.562442951117049 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.927769 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.074685 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.259627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189202 Printed all double excitations greater than 0.064829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0438 % Double Excitation Contribution : 4.9562 % ||T1||/||T2|| : 4.3791 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 | 112 | | 0.960128 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.049148 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.114376 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.046574 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.047179 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.050751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4291 % Double Excitation Contribution : 26.5709 % ||T1||/||T2|| : 1.6624 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 | 113 | | 0.774192 | | 5 2 | 2 1 | 47 | | -0.337018 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.459908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.171382 Printed all double excitations greater than 0.103094 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.2942033735 8.0056810310 2 0.6625869183 18.0299072062 3 0.8061705388 21.9370162709 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.121319879508633 @@ 6 2 -198.752936334668277 @@ 6 3 -198.609352714131916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9729 % Double Excitation Contribution (+/-): 0.1813 % / 1.8458 % ||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 | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.967540 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.034468 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.100752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3745 % Double Excitation Contribution (+/-): 0.4586 % / 1.1669 % ||T1||/||T2|| : 7.7794 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 | 112 | | 0.971480 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.057520 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.044618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1417 % Double Excitation Contribution (+/-): 2.0799 % / 50.7784 % ||T1||/||T2|| : 0.9444 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 | 113 | | 0.597164 | | 5 2 | 1 1 | 46 | | 0.224858 | | 5 2 | 2 1 | 47 | | -0.202106 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.661448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.137320 Printed all double excitations greater than 0.145407 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 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 0.3229105774 8.7868437873 2 0.6779118635 18.4469201792 3 0.8530803018 23.2134958555 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.092612675557916 @@ 7 2 -198.737611389425524 @@ 7 3 -198.562442951117021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4930 % Double Excitation Contribution : 10.5070 % ||T1||/||T2|| : 2.9185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.927769 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.074685 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.259627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189202 Printed all double excitations greater than 0.064829 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0438 % Double Excitation Contribution : 4.9562 % ||T1||/||T2|| : 4.3791 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 | 120 | | 0.960128 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.049148 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.114376 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.046574 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.047179 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.050751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.194981 Printed all double excitations greater than 0.044525 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.4291 % Double Excitation Contribution : 26.5709 % ||T1||/||T2|| : 1.6624 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 | 121 | | 0.774192 | | 5 3 | 2 1 | 55 | | -0.337018 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.459908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.171382 Printed all double excitations greater than 0.103094 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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 0.2942033735 8.0056810310 2 0.6625869183 18.0299072062 3 0.8061705388 21.9370162709 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.121319879508633 @@ 7 2 -198.752936334668277 @@ 7 3 -198.609352714131916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9729 % Double Excitation Contribution (+/-): 0.1813 % / 1.8458 % ||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 | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.967540 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.034468 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.100752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197962 Printed all double excitations greater than 0.028475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3745 % Double Excitation Contribution (+/-): 0.4586 % / 1.1669 % ||T1||/||T2|| : 7.7794 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 | 120 | | 0.971480 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.057520 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.044618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1417 % Double Excitation Contribution (+/-): 2.0799 % / 50.7784 % ||T1||/||T2|| : 0.9444 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 | 121 | | 0.597164 | | 5 3 | 1 1 | 54 | | 0.224858 | | 5 3 | 2 1 | 55 | | -0.202106 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.661448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.137320 Printed all double excitations greater than 0.145407 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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 0.6140586864 16.7093868444 2 0.7819649089 21.2783475746 3 0.7847303962 21.3536003114 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.801464566516330 @@ 8 2 -198.633558344070451 @@ 8 3 -198.630792856795125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5149 % Double Excitation Contribution : 99.4851 % ||T1||/||T2|| : 0.0719 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 | 86 | | -0.047841 | | 3 6 | 1 1 | 71 | | 0.047841 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683733 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.014352 Printed all double excitations greater than 0.199484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2232 % Double Excitation Contribution : 4.7768 % ||T1||/||T2|| : 4.4648 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 | 86 | | 0.685190 | | 3 6 | 1 1 | 71 | | 0.685190 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.083932 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.083932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2009 % Double Excitation Contribution : 4.7991 % ||T1||/||T2|| : 4.4539 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 | 86 | | 0.684666 | | 3 6 | 1 1 | 71 | | -0.684666 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.084111 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.084111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.195142 Printed all double excitations greater than 0.043814 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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 0.6168899523 16.7864295067 2 0.7677939674 20.8927366412 3 0.7835023161 21.3201825530 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.798633300685509 @@ 8 2 -198.647729285556096 @@ 8 3 -198.632020936857430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3532 % Double Excitation Contribution (+/-): 0.1428 % / 97.5040 % ||T1||/||T2|| : 0.1552 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 | 86 | | -0.103656 | | 3 6 | 1 1 | 71 | | -0.103656 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.677007 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.677007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.030681 Printed all double excitations greater than 0.197633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8927 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3900 % Double Excitation Contribution (+/-): 0.4264 % / 1.1836 % ||T1||/||T2|| : 7.8175 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 | 86 | | 0.692336 | | 3 6 | 1 1 | 71 | | 0.692336 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.042374 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.042374 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032202 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.032202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3371 % Double Excitation Contribution (+/-): 0.4542 % / 1.2088 % ||T1||/||T2|| : 7.6899 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 | 86 | | -0.695814 | | 3 6 | 1 1 | 71 | | 0.695814 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.042734 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | -0.042734 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.032300 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | 0.032300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198330 Printed all double excitations greater than 0.025791 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4155232529638511 Iter. 1: Coupled cluster CC3 energy : -199.4373790358521603 Iter. 2: Coupled cluster CC3 energy : -199.4359905367089141 Iter. 3: Coupled cluster CC3 energy : -199.4371061508430785 Iter. 4: Coupled cluster CC3 energy : -199.4372147092455805 Iter. 5: Coupled cluster CC3 energy : -199.4371926221922990 Iter. 6: Coupled cluster CC3 energy : -199.4371898662174090 Iter. 7: Coupled cluster CC3 energy : -199.4371933741060161 Iter. 8: Coupled cluster CC3 energy : -199.4371904308979424 Iter. 9: Coupled cluster CC3 energy : -199.4371910281029159 Iter. 10: Coupled cluster CC3 energy : -199.4371907994696471 Iter. 11: Coupled cluster CC3 energy : -199.4371909306601935 Iter. 12: Coupled cluster CC3 energy : -199.4371909337559146 CC3 energy converged to within 0.10D-07 is -199.437190933756 Final 2-norm of the CC vector function: 3.98637762D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7726845945 Total RSTAR energy: -199.4155232530 Total CC3 energy: -199.4371909338 +--------------------------------------------+ ! 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: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.892177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3907315034 10.6323450631 2 0.4052003987 11.0260637319 3 0.8180241875 22.2595704598 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.046459430314854 @@ 1 2 -199.031990535025784 @@ 1 3 -198.619166746229695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1462 % Double Excitation Contribution : 99.8538 % ||T1||/||T2|| : 0.0383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.010989 | | 3 3 | 1 1 | 97 | | 0.010989 | | 6 6 | 1 1 | 168 | | -0.021512 | | 6 6 | 2 1 | 169 | | -0.008428 | | 7 7 | 1 1 | 183 | | 0.021512 | | 7 7 | 2 1 | 184 | | 0.008428 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.609414 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.209259 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.609414 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.209259 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.257383 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.257383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.007647 Printed all double excitations greater than 0.199854 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4180 % Double Excitation Contribution : 99.5820 % ||T1||/||T2|| : 0.0648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.013100 | | 3 3 | 1 1 | 97 | | -0.013100 | | 5 5 | 1 2 | 140 | | 0.049714 | | 6 6 | 1 1 | 168 | | -0.021810 | | 7 7 | 1 1 | 183 | | -0.021810 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.593370 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.204233 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.593370 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.204233 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.287417 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.287417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.012931 Printed all double excitations greater than 0.199582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.3203 % Double Excitation Contribution : 62.6797 % ||T1||/||T2|| : 0.7716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.571991 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.528302 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.201564 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.318048 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.318048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9215 Printed all single excitations greater than 0.122181 Printed all double excitations greater than 0.158341 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= 0.818024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393197 10.699440 2 0.407455 11.087417 3 0.820419 22.324732 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= 0.820419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393123 10.697412 2 0.407386 11.085537 3 0.820343 22.322658 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.616848314831088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1484 % Double Excitation Contribution : 99.8516 % ||T1||/||T2|| : 0.0386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.011105 | | 3 3 | 1 1 | 97 | | 0.011105 | | 6 6 | 1 1 | 168 | | -0.021705 | | 6 6 | 2 1 | 169 | | -0.008439 | | 7 7 | 1 1 | 183 | | 0.021705 | | 7 7 | 2 1 | 184 | | 0.008439 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.608529 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.209687 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.608529 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.209687 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.258940 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.258940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.007706 Printed all double excitations greater than 0.199852 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4203 % Double Excitation Contribution : 99.5797 % ||T1||/||T2|| : 0.0650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.013198 | | 3 3 | 1 1 | 97 | | -0.013198 | | 5 5 | 1 2 | 140 | | 0.049728 | | 6 6 | 1 1 | 168 | | -0.021988 | | 7 7 | 1 1 | 183 | | -0.021988 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.592714 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.204610 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.592714 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.204610 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.288401 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.288401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.012967 Printed all double excitations greater than 0.199579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.1012 % Double Excitation Contribution : 61.8988 % ||T1||/||T2|| : 0.7846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.577045 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.529191 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.203149 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.311959 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.311959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.123452 Printed all double excitations greater than 0.157352 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= 0.407386 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405332 11.029655 2 0.418652 11.392103 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= 0.418652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405027 11.021338 2 0.418369 11.384408 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= 0.418369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405034 11.021538 2 0.418376 11.384594 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.018814779652615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1591 % Double Excitation Contribution : 99.8409 % ||T1||/||T2|| : 0.0399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.011670 | | 3 3 | 1 1 | 97 | | 0.011670 | | 6 6 | 1 1 | 168 | | -0.022575 | | 6 6 | 2 1 | 169 | | -0.008488 | | 7 7 | 1 1 | 183 | | 0.022575 | | 7 7 | 2 1 | 184 | | 0.008488 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.604642 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.211367 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.604642 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.211367 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.265739 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.265739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.007977 Printed all double excitations greater than 0.199841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4329 % Double Excitation Contribution : 99.5671 % ||T1||/||T2|| : 0.0659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.013708 | | 3 3 | 1 1 | 97 | | -0.013708 | | 5 5 | 1 2 | 140 | | 0.049925 | | 6 6 | 1 1 | 168 | | -0.022812 | | 7 7 | 1 1 | 183 | | -0.022812 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.589762 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.206154 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.589762 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | 0.206154 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.292845 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.292845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.013159 Printed all double excitations greater than 0.199567 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405394 11.031344 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405394 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405385 11.031091 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.031805787076451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1595 % Double Excitation Contribution : 99.8405 % ||T1||/||T2|| : 0.0400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.011685 | | 3 3 | 1 1 | 97 | | 0.011685 | | 6 6 | 1 1 | 168 | | -0.022609 | | 6 6 | 2 1 | 169 | | -0.008491 | | 7 7 | 1 1 | 183 | | 0.022609 | | 7 7 | 2 1 | 184 | | 0.008491 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | -0.604531 | | 5 5 6 6 | 2 1 1 1 | 112 111 | 25830 | 0.211422 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.604531 | | 5 5 7 7 | 2 1 1 1 | 120 119 | 37493 | -0.211422 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.265926 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.265926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.007986 Printed all double excitations greater than 0.199840 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.872027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8306112717 22.6020824421 2 0.8674935115 23.6056992421 3 0.8716250661 23.7181245615 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.606579662103655 @@ 1 2 -198.569697422218582 @@ 1 3 -198.565565867624002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3030 % Double Excitation Contribution (+/-): 0.5133 % / 1.1838 % ||T1||/||T2|| : 7.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.258166 | | 2 2 | 1 1 | 82 | | -0.454724 | | 3 3 | 1 1 | 97 | | -0.454724 | | 5 5 | 1 2 | 140 | | 0.242012 | | 6 6 | 1 1 | 168 | | 0.460120 | | 7 7 | 1 1 | 183 | | 0.460120 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.041659 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.041659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8195 % Double Excitation Contribution (+/-): 0.3694 % / 1.8111 % ||T1||/||T2|| : 6.6979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.810756 | | 5 5 | 1 2 | 140 | | -0.524007 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.033742 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.033742 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.043317 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.046978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1703 % Double Excitation Contribution (+/-): 0.3654 % / 1.4643 % ||T1||/||T2|| : 7.3249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.489003 | | 3 3 | 1 1 | 97 | | -0.489003 | | 6 6 | 1 1 | 168 | | -0.497456 | | 7 7 | 1 1 | 183 | | 0.497456 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.038713 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.038713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027053 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= 0.871625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830610 22.602056 2 0.867494 23.605700 3 0.871624 23.718093 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.565567016546765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3030 % Double Excitation Contribution (+/-): 0.5133 % / 1.1838 % ||T1||/||T2|| : 7.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.258165 | | 2 2 | 1 1 | 82 | | -0.454724 | | 3 3 | 1 1 | 97 | | -0.454724 | | 5 5 | 1 2 | 140 | | 0.242013 | | 6 6 | 1 1 | 168 | | 0.460120 | | 7 7 | 1 1 | 183 | | 0.460120 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.041659 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.041659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8195 % Double Excitation Contribution (+/-): 0.3694 % / 1.8111 % ||T1||/||T2|| : 6.6979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.810756 | | 5 5 | 1 2 | 140 | | -0.524007 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.033743 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.033743 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.043317 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.046978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1703 % Double Excitation Contribution (+/-): 0.3654 % / 1.4643 % ||T1||/||T2|| : 7.3249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.489003 | | 3 3 | 1 1 | 97 | | -0.489003 | | 6 6 | 1 1 | 168 | | -0.497456 | | 7 7 | 1 1 | 183 | | 0.497456 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.038713 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.038713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027053 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= 0.867494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830600 22.601784 2 0.867494 23.605711 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.569697005849548 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3030 % Double Excitation Contribution (+/-): 0.5133 % / 1.1838 % ||T1||/||T2|| : 7.6109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.258151 | | 2 2 | 1 1 | 82 | | -0.454726 | | 3 3 | 1 1 | 97 | | -0.454726 | | 5 5 | 1 2 | 140 | | 0.242022 | | 6 6 | 1 1 | 168 | | 0.460120 | | 7 7 | 1 1 | 183 | | 0.460120 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.041660 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.041660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198296 Printed all double excitations greater than 0.026054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8195 % Double Excitation Contribution (+/-): 0.3694 % / 1.8110 % ||T1||/||T2|| : 6.6979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.810761 | | 5 5 | 1 2 | 140 | | -0.524002 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.033743 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.033743 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.043316 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | 0.046978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197808 Printed all double excitations greater than 0.029533 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.830600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830587 22.601429 Converged root to diff. 0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.606603672837053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3111 % Double Excitation Contribution (+/-): 0.5112 % / 1.1777 % ||T1||/||T2|| : 7.6295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.257784 | | 2 2 | 1 1 | 82 | | -0.454779 | | 3 3 | 1 1 | 97 | | -0.454779 | | 5 5 | 1 2 | 140 | | 0.241614 | | 6 6 | 1 1 | 168 | | 0.460319 | | 7 7 | 1 1 | 183 | | 0.460319 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.041524 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.041524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198304 Printed all double excitations greater than 0.025992 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.828405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1875790368 5.1042852395 2 0.7525597844 20.4781934355 3 0.8200198980 22.3138765046 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.249611896976830 @@ 2 2 -198.684631149312025 @@ 2 3 -198.617171035744889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0217 % Double Excitation Contribution : 7.9783 % ||T1||/||T2|| : 3.3962 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 | 111 | | 0.940102 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.214734 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.067020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191856 Printed all double excitations greater than 0.056492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6149 % Double Excitation Contribution : 7.3851 % ||T1||/||T2|| : 3.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.208954 | | 5 6 | 2 1 | 112 | | 0.919327 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.066143 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.116929 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.065440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0022 % Double Excitation Contribution : 12.9978 % ||T1||/||T2|| : 2.5872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.911912 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.098627 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.078942 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.252394 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.083486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.186550 Printed all double excitations greater than 0.072105 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= 0.820020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187601 5.104873 2 0.752562 20.478257 3 0.820023 22.313960 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.617167953060061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0249 % Double Excitation Contribution : 7.9751 % ||T1||/||T2|| : 3.3969 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 | 111 | | 0.940121 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.214685 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.067010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6217 % Double Excitation Contribution : 7.3783 % ||T1||/||T2|| : 3.5431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.208990 | | 5 6 | 2 1 | 112 | | 0.919360 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.066110 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.116871 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.065422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192480 Printed all double excitations greater than 0.054326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0174 % Double Excitation Contribution : 12.9826 % ||T1||/||T2|| : 2.5889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.911975 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.098576 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | -0.078892 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.252207 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | -0.083455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.186566 Printed all double excitations greater than 0.072063 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= 0.752562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187754 5.109050 2 0.752559 20.478167 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.684632110229018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0594 % Double Excitation Contribution : 7.9406 % ||T1||/||T2|| : 3.4049 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 | 111 | | 0.940316 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.214062 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.066892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6878 % Double Excitation Contribution : 7.3122 % ||T1||/||T2|| : 3.5603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.209045 | | 5 6 | 2 1 | 112 | | 0.919709 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | -0.065557 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.116579 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | -0.065272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054082 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188947 5.141514 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188945 5.141459 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 -199.248245768483088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2964 % Double Excitation Contribution : 7.7036 % ||T1||/||T2|| : 3.4614 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 | 111 | | 0.941662 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.209798 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | -0.066021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055511 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.813184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1422478890 3.8707619617 2 0.7326146551 19.9354588569 3 0.7891860989 21.4748461502 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.294943044715069 @@ 2 2 -198.704576278686687 @@ 2 3 -198.648004834861297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1576 % Double Excitation Contribution (+/-): 0.2374 % / 1.6050 % ||T1||/||T2|| : 7.2992 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 | 111 | | 0.967118 | | 5 6 | 2 1 | 112 | | -0.200196 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033290 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.085091 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6210 % Double Excitation Contribution (+/-): 0.5675 % / 1.8115 % ||T1||/||T2|| : 6.4058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.385315 | | 5 6 | 2 1 | 112 | | 0.881612 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.042059 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.047566 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0318 % Double Excitation Contribution (+/-): 4.5991 % / 80.3691 % ||T1||/||T2|| : 0.4206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.142777 | | 1 2 | 2 1 | 47 | | 0.200563 | | 1 2 | 6 1 | 51 | | -0.091040 | | 2 1 | 1 3 | 31 | | -0.092400 | | 5 6 | 1 1 | 111 | | 0.187857 | | 5 6 | 2 1 | 112 | | -0.172076 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.843755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.077542 Printed all double excitations greater than 0.184356 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= 0.789186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142295 3.872049 2 0.732614 19.935446 3 0.789912 21.494594 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= 0.789912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142295 3.872044 2 0.732617 19.935521 3 0.789892 21.494059 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.647298782444665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1601 % Double Excitation Contribution (+/-): 0.2372 % / 1.6027 % ||T1||/||T2|| : 7.3043 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 | 111 | | 0.967138 | | 5 6 | 2 1 | 112 | | -0.200160 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033262 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.085001 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6287 % Double Excitation Contribution (+/-): 0.5657 % / 1.8056 % ||T1||/||T2|| : 6.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.385290 | | 5 6 | 2 1 | 112 | | 0.881702 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.041970 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.047473 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.060511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4366 % Double Excitation Contribution (+/-): 4.5834 % / 79.9800 % ||T1||/||T2|| : 0.4273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.153096 | | 1 2 | 2 1 | 47 | | 0.202568 | | 1 2 | 6 1 | 51 | | -0.090911 | | 2 1 | 1 3 | 31 | | -0.092877 | | 5 6 | 1 1 | 111 | | 0.187013 | | 5 6 | 2 1 | 112 | | -0.172934 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.841603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.078579 Printed all double excitations greater than 0.183917 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= 0.732617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142401 3.874917 2 0.732629 19.935851 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.704561868683129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1663 % Double Excitation Contribution (+/-): 0.2367 % / 1.5970 % ||T1||/||T2|| : 7.3167 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 | 111 | | 0.967189 | | 5 6 | 2 1 | 112 | | -0.200066 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.033171 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.084803 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6479 % Double Excitation Contribution (+/-): 0.5616 % / 1.7905 % ||T1||/||T2|| : 6.4432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.385323 | | 5 6 | 2 1 | 112 | | 0.881863 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | 0.041592 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.047284 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.060280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030673 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143442 3.903243 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143441 3.903240 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.293749514452088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2199 % Double Excitation Contribution (+/-): 0.2331 % / 1.5469 % ||T1||/||T2|| : 7.4282 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 | 111 | | 0.967617 | | 5 6 | 2 1 | 112 | | -0.199332 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | -0.032469 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.082954 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.030337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.828405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1875790368 5.1042852395 2 0.7525597844 20.4781934355 3 0.8200198980 22.3138765046 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.249611896976802 @@ 3 2 -198.684631149312025 @@ 3 3 -198.617171035744860 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0217 % Double Excitation Contribution : 7.9783 % ||T1||/||T2|| : 3.3962 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 | 119 | | 0.940102 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.214734 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.067020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191856 Printed all double excitations greater than 0.056492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6149 % Double Excitation Contribution : 7.3851 % ||T1||/||T2|| : 3.5413 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.208954 | | 5 7 | 2 1 | 120 | | 0.919327 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.066143 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.116929 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.065440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054351 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0022 % Double Excitation Contribution : 12.9978 % ||T1||/||T2|| : 2.5872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.911912 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.098627 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.078942 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.252394 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.083486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.186550 Printed all double excitations greater than 0.072105 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= 0.820020 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187601 5.104873 2 0.752562 20.478257 3 0.820023 22.313960 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.617167953060033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0249 % Double Excitation Contribution : 7.9751 % ||T1||/||T2|| : 3.3969 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 | 119 | | 0.940121 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.214685 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.067010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.191859 Printed all double excitations greater than 0.056480 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6217 % Double Excitation Contribution : 7.3783 % ||T1||/||T2|| : 3.5431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.208990 | | 5 7 | 2 1 | 120 | | 0.919360 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.066110 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.116871 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.065422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192480 Printed all double excitations greater than 0.054326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0174 % Double Excitation Contribution : 12.9826 % ||T1||/||T2|| : 2.5889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.911975 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.098576 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | -0.078892 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.252207 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | -0.083455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.186566 Printed all double excitations greater than 0.072063 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= 0.752562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187754 5.109050 2 0.752559 20.478167 Converged root to diff. 0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.684632110229018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0594 % Double Excitation Contribution : 7.9406 % ||T1||/||T2|| : 3.4049 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 | 119 | | 0.940316 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.214062 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.066892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.191895 Printed all double excitations greater than 0.056358 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6878 % Double Excitation Contribution : 7.3122 % ||T1||/||T2|| : 3.5603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.209045 | | 5 7 | 2 1 | 120 | | 0.919709 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | -0.065557 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.116579 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | -0.065272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.192549 Printed all double excitations greater than 0.054082 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188947 5.141514 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188945 5.141459 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 -199.248245768483059 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2964 % Double Excitation Contribution : 7.7036 % ||T1||/||T2|| : 3.4614 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 | 119 | | 0.941662 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.209798 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | -0.066021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.192142 Printed all double excitations greater than 0.055511 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 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= 0.813184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1422478890 3.8707619617 2 0.7326146551 19.9354588569 3 0.7891860989 21.4748461502 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.294943044715069 @@ 3 2 -198.704576278686687 @@ 3 3 -198.648004834861297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1576 % Double Excitation Contribution (+/-): 0.2374 % / 1.6050 % ||T1||/||T2|| : 7.2992 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 | 119 | | 0.967118 | | 5 7 | 2 1 | 120 | | -0.200196 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.085091 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030789 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198149 Printed all double excitations greater than 0.027147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6210 % Double Excitation Contribution (+/-): 0.5675 % / 1.8115 % ||T1||/||T2|| : 6.4058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.385315 | | 5 7 | 2 1 | 120 | | 0.881612 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.042059 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.047566 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.060632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.197607 Printed all double excitations greater than 0.030848 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0318 % Double Excitation Contribution (+/-): 4.5991 % / 80.3691 % ||T1||/||T2|| : 0.4206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.142777 | | 1 3 | 2 1 | 55 | | 0.200563 | | 1 3 | 6 1 | 59 | | -0.091040 | | 3 1 | 1 3 | 31 | | -0.092400 | | 5 7 | 1 1 | 119 | | 0.187857 | | 5 7 | 2 1 | 120 | | -0.172076 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.843755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9243 Printed all single excitations greater than 0.077542 Printed all double excitations greater than 0.184356 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= 0.789186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142295 3.872049 2 0.732614 19.935446 3 0.789912 21.494594 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= 0.789912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142295 3.872044 2 0.732617 19.935521 3 0.789892 21.494059 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.647298782444665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1601 % Double Excitation Contribution (+/-): 0.2372 % / 1.6027 % ||T1||/||T2|| : 7.3043 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 | 119 | | 0.967138 | | 5 7 | 2 1 | 120 | | -0.200160 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.085001 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030773 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027128 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6287 % Double Excitation Contribution (+/-): 0.5657 % / 1.8056 % ||T1||/||T2|| : 6.4165 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.385290 | | 5 7 | 2 1 | 120 | | 0.881702 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.041970 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.047473 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.060511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.4366 % Double Excitation Contribution (+/-): 4.5834 % / 79.9800 % ||T1||/||T2|| : 0.4273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.153096 | | 1 3 | 2 1 | 55 | | 0.202568 | | 1 3 | 6 1 | 59 | | -0.090911 | | 3 1 | 1 3 | 31 | | -0.092877 | | 5 7 | 1 1 | 119 | | 0.187013 | | 5 7 | 2 1 | 120 | | -0.172934 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.841603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9244 Printed all single excitations greater than 0.078579 Printed all double excitations greater than 0.183917 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= 0.732617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142401 3.874917 2 0.732629 19.935851 Converged root to diff. -0.000012 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.704561868683101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1663 % Double Excitation Contribution (+/-): 0.2367 % / 1.5970 % ||T1||/||T2|| : 7.3167 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 | 119 | | 0.967189 | | 5 7 | 2 1 | 120 | | -0.200066 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.084803 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030733 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.033171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198158 Printed all double excitations greater than 0.027083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6479 % Double Excitation Contribution (+/-): 0.5616 % / 1.7905 % ||T1||/||T2|| : 6.4432 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.385323 | | 5 7 | 2 1 | 120 | | 0.881863 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | 0.041592 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.047284 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.060280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030673 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143442 3.903243 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143441 3.903240 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.293749514452088 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2199 % Double Excitation Contribution (+/-): 0.2331 % / 1.5469 % ||T1||/||T2|| : 7.4282 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 | 119 | | 0.967617 | | 5 7 | 2 1 | 120 | | -0.199332 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.082954 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.030337 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | -0.032469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026684 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 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= 0.896703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3905781583 10.6281723308 2 0.8447193486 22.9859827435 3 0.8964080358 24.3925034724 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.046612775409670 @@ 4 2 -198.592471585185393 @@ 4 3 -198.540782897907889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0779 % Double Excitation Contribution : 99.9221 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.008018 | | 3 2 | 1 1 | 25 | | -0.008018 | | 6 7 | 1 1 | 86 | | -0.015701 | | 6 7 | 2 1 | 87 | | -0.006152 | | 7 6 | 1 1 | 71 | | -0.015701 | | 7 6 | 2 1 | 72 | | -0.006152 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.889882 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.375652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.005581 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2608 % Double Excitation Contribution : 95.7392 % ||T1||/||T2|| : 0.2110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.125100 | | 3 2 | 1 1 | 25 | | -0.125100 | | 6 7 | 1 1 | 86 | | 0.072987 | | 7 6 | 1 1 | 71 | | 0.072987 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.364881 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.866993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.041283 Printed all double excitations greater than 0.195693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9233 % Double Excitation Contribution : 6.0767 % ||T1||/||T2|| : 3.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.454055 | | 3 2 | 1 1 | 25 | | -0.454055 | | 6 7 | 1 1 | 86 | | -0.510560 | | 7 6 | 1 1 | 71 | | 0.510560 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.056896 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.056896 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.068734 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.068734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193828 Printed all double excitations greater than 0.049302 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= 0.896408 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.390588 10.628446 2 0.844738 22.986485 3 0.896408 24.392495 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.540783220006432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0779 % Double Excitation Contribution : 99.9221 % ||T1||/||T2|| : 0.0279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.008019 | | 3 2 | 1 1 | 25 | | -0.008019 | | 6 7 | 1 1 | 86 | | -0.015700 | | 6 7 | 2 1 | 87 | | -0.006152 | | 7 6 | 1 1 | 71 | | -0.015700 | | 7 6 | 2 1 | 72 | | -0.006152 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.889878 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.375661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.005581 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2608 % Double Excitation Contribution : 95.7392 % ||T1||/||T2|| : 0.2110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.125100 | | 3 2 | 1 1 | 25 | | -0.125100 | | 6 7 | 1 1 | 86 | | 0.072987 | | 7 6 | 1 1 | 71 | | 0.072987 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.364891 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.866989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.041283 Printed all double excitations greater than 0.195693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9233 % Double Excitation Contribution : 6.0767 % ||T1||/||T2|| : 3.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.454055 | | 3 2 | 1 1 | 25 | | -0.454055 | | 6 7 | 1 1 | 86 | | -0.510560 | | 7 6 | 1 1 | 71 | | 0.510560 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.056896 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | -0.056896 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.068734 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.068734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193828 Printed all double excitations greater than 0.049302 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= 0.844738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392319 10.675556 2 0.847930 23.073337 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= 0.847930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392214 10.672684 2 0.847736 23.068073 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= 0.847736 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392220 10.672858 2 0.847748 23.068389 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.589443207078119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0787 % Double Excitation Contribution : 99.9213 % ||T1||/||T2|| : 0.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.008082 | | 3 2 | 1 1 | 25 | | -0.008082 | | 6 7 | 1 1 | 86 | | -0.015796 | | 6 7 | 2 1 | 87 | | -0.006159 | | 7 6 | 1 1 | 71 | | -0.015796 | | 7 6 | 2 1 | 72 | | -0.006159 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.889098 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.377220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.005611 Printed all double excitations greater than 0.199921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8280 % Double Excitation Contribution : 95.1720 % ||T1||/||T2|| : 0.2252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.132340 | | 3 2 | 1 1 | 25 | | -0.132340 | | 6 7 | 1 1 | 86 | | 0.079228 | | 7 6 | 1 1 | 71 | | 0.079228 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.364520 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.863427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.043946 Printed all double excitations greater than 0.195112 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405737 11.040661 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405375 11.030818 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405385 11.031082 Converged root to diff. -0.000010 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.031806102402726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0851 % Double Excitation Contribution : 99.9149 % ||T1||/||T2|| : 0.0292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.008542 | | 3 2 | 1 1 | 25 | | -0.008542 | | 6 7 | 1 1 | 86 | | -0.016515 | | 6 7 | 2 1 | 87 | | -0.006204 | | 7 6 | 1 1 | 71 | | -0.016515 | | 7 6 | 2 1 | 72 | | -0.006204 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.883365 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.388589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.005835 Printed all double excitations greater than 0.199915 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 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= 0.895401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3688745120 10.0375860722 2 0.7736927859 21.0532516573 3 0.8716405034 23.7185446305 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.068316421723154 @@ 4 2 -198.663498147866449 @@ 4 3 -198.565550430374174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0376 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2814 % Double Excitation Contribution (+/-): 0.1316 % / 99.5870 % ||T1||/||T2|| : 0.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013160 | | 3 2 | 1 1 | 25 | | 0.013160 | | 6 7 | 1 1 | 86 | | -0.030357 | | 6 7 | 2 1 | 87 | | -0.012527 | | 7 6 | 1 1 | 71 | | 0.030357 | | 7 6 | 2 1 | 72 | | 0.012527 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.916835 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.299577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.010609 Printed all double excitations greater than 0.199718 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3066 % Double Excitation Contribution (+/-): 0.1326 % / 96.5607 % ||T1||/||T2|| : 0.1849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.117716 | | 3 2 | 1 1 | 25 | | 0.117716 | | 6 7 | 1 1 | 86 | | 0.044835 | | 7 6 | 1 1 | 71 | | -0.044835 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.295640 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.900070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.036368 Printed all double excitations greater than 0.196666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1653 % Double Excitation Contribution (+/-): 0.3660 % / 1.4687 % ||T1||/||T2|| : 7.3147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.489071 | | 3 2 | 1 1 | 25 | | -0.489071 | | 6 7 | 1 1 | 86 | | 0.497363 | | 7 6 | 1 1 | 71 | | 0.497363 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.038796 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.038796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198157 Printed all double excitations greater than 0.027090 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= 0.871641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.369782 10.062275 2 0.775206 21.094415 3 0.871623 23.718067 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.565567982439006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2830 % Double Excitation Contribution (+/-): 0.1315 % / 99.5854 % ||T1||/||T2|| : 0.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013209 | | 3 2 | 1 1 | 25 | | 0.013209 | | 6 7 | 1 1 | 86 | | -0.030463 | | 6 7 | 2 1 | 87 | | -0.012535 | | 7 6 | 1 1 | 71 | | 0.030463 | | 7 6 | 2 1 | 72 | | 0.012535 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.916387 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.300714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.010640 Printed all double excitations greater than 0.199717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4049 % Double Excitation Contribution (+/-): 0.1325 % / 96.4626 % ||T1||/||T2|| : 0.1877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.119334 | | 3 2 | 1 1 | 25 | | 0.119334 | | 6 7 | 1 1 | 86 | | 0.045938 | | 7 6 | 1 1 | 71 | | -0.045938 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.296313 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.899143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.036905 Printed all double excitations greater than 0.196566 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1692 % Double Excitation Contribution (+/-): 0.3653 % / 1.4655 % ||T1||/||T2|| : 7.3226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.489085 | | 3 2 | 1 1 | 25 | | -0.489085 | | 6 7 | 1 1 | 86 | | 0.497368 | | 7 6 | 1 1 | 71 | | 0.497368 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.038734 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.038734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027062 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= 0.775206 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373336 10.158981 2 0.781110 21.255072 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= 0.781110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373124 10.153210 2 0.780759 21.245538 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= 0.780759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373136 10.153552 2 0.780779 21.246083 Converged root to diff. -0.000020 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.656411713253561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2889 % Double Excitation Contribution (+/-): 0.1312 % / 99.5800 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013401 | | 3 2 | 1 1 | 25 | | 0.013401 | | 6 7 | 1 1 | 86 | | -0.030835 | | 6 7 | 2 1 | 87 | | -0.012563 | | 7 6 | 1 1 | 71 | | 0.030835 | | 7 6 | 2 1 | 72 | | 0.012563 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.914752 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.304813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.010749 Printed all double excitations greater than 0.199711 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2461 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8000 % Double Excitation Contribution (+/-): 0.1327 % / 96.0673 % ||T1||/||T2|| : 0.1987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.125492 | | 3 2 | 1 1 | 25 | | 0.125492 | | 6 7 | 1 1 | 86 | | 0.050478 | | 7 6 | 1 1 | 71 | | -0.050478 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.298676 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.895580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.038987 Printed all double excitations greater than 0.196163 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386316 10.512186 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385930 10.501679 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.385930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385941 10.501986 Converged root to diff. -0.000011 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.051250020378603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3113 % Double Excitation Contribution (+/-): 0.1301 % / 99.5586 % ||T1||/||T2|| : 0.0559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.014105 | | 3 2 | 1 1 | 25 | | 0.014105 | | 6 7 | 1 1 | 86 | | -0.032234 | | 6 7 | 2 1 | 87 | | -0.012668 | | 7 6 | 1 1 | 71 | | 0.032234 | | 7 6 | 2 1 | 72 | | 0.012668 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.908914 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.319135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.011160 Printed all double excitations greater than 0.199688 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.854936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5557783566 15.1234983962 2 0.7733119926 21.0428897458 3 0.7900502364 21.4983605287 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.881412577187746 @@ 5 2 -198.663878941120572 @@ 5 3 -198.647140697325057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0013 % Double Excitation Contribution : 5.9987 % ||T1||/||T2|| : 3.9586 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 | 169 | | -0.225880 | | 3 7 | 1 1 | 184 | | -0.225880 | | 5 1 | 1 3 | 57 | | 0.894708 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.117757 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.080277 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.080277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193909 Printed all double excitations greater than 0.048985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9156 % Double Excitation Contribution : 48.0844 % ||T1||/||T2|| : 1.0391 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 | 169 | | 0.504508 | | 3 7 | 1 1 | 184 | | -0.504508 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.450596 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.450596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.144105 Printed all double excitations greater than 0.138686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 52.8265 % Double Excitation Contribution : 47.1735 % ||T1||/||T2|| : 1.0582 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 | 169 | | 0.511630 | | 3 7 | 1 1 | 184 | | -0.511630 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.450388 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.450388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.145364 Printed all double excitations greater than 0.137366 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= 0.790050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556227 15.135710 2 0.775214 21.094658 3 0.792585 21.567336 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= 0.792585 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556211 15.135277 2 0.775153 21.092976 3 0.792477 21.564400 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= 0.792477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556212 15.135295 2 0.775155 21.093046 3 0.792482 21.564523 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.644709273393318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0310 % Double Excitation Contribution : 5.9690 % ||T1||/||T2|| : 3.9691 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 | 169 | | -0.226881 | | 3 7 | 1 1 | 184 | | -0.226881 | | 5 1 | 1 3 | 57 | | 0.894312 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.117737 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.079494 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.079494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193939 Printed all double excitations greater than 0.048863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.5329 % Double Excitation Contribution : 36.4671 % ||T1||/||T2|| : 1.3199 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 | 169 | | 0.558519 | | 3 7 | 1 1 | 184 | | -0.558519 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.381776 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.381776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.159415 Printed all double excitations greater than 0.120776 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.1129 % Double Excitation Contribution : 58.8871 % ||T1||/||T2|| : 0.8356 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 | 169 | | 0.451611 | | 3 7 | 1 1 | 184 | | -0.451611 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.510379 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.510379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.128239 Printed all double excitations greater than 0.153476 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= 0.775155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556327 15.138437 2 0.775561 21.104083 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= 0.775561 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556325 15.138368 2 0.775554 21.103891 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.661637197520520 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0374 % Double Excitation Contribution : 5.9626 % ||T1||/||T2|| : 3.9713 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 | 169 | | -0.227084 | | 3 7 | 1 1 | 184 | | -0.227084 | | 5 1 | 1 3 | 57 | | 0.894229 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.117740 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.079322 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.079322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.193946 Printed all double excitations greater than 0.048837 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.2763 % Double Excitation Contribution : 33.7237 % ||T1||/||T2|| : 1.4019 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 | 169 | | 0.570545 | | 3 7 | 1 1 | 184 | | -0.570545 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.363706 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.363706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.162820 Printed all double excitations greater than 0.116144 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557688 15.175474 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557681 15.175276 Converged root to diff. 0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.879509801276782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1268 % Double Excitation Contribution : 5.8732 % ||T1||/||T2|| : 4.0033 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 | 169 | | -0.230035 | | 3 7 | 1 1 | 184 | | -0.230035 | | 5 1 | 1 3 | 57 | | 0.893049 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.117644 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.076995 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.076995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.194038 Printed all double excitations greater than 0.048469 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.742936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2941841031 8.0051566583 2 0.4605660697 12.5326402775 3 0.7432716618 20.2254507611 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.143006830643230 @@ 5 2 -198.976624864024245 @@ 5 3 -198.693919271975631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3377 % Double Excitation Contribution (+/-): 0.1328 % / 0.5295 % ||T1||/||T2|| : 12.2467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.967775 | | 5 1 | 2 3 | 58 | | -0.221813 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003364 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008694 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010757 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.012211 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005701 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003608 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008249 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008249 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003472 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003700 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004073 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006935 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012728 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.004287 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003532 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003532 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013987 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004464 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006057 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003449 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006057 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003449 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010398 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005165 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009734 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003350 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003350 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010791 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003323 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003419 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003535 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005509 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004339 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006139 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003490 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007850 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005045 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003765 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003998 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005102 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006447 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003398 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003611 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004767 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003473 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004246 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004767 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003473 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004246 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003765 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003998 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005102 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006447 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003398 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003611 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003944 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004198 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003307 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005530 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004936 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004107 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003409 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003270 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003909 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004107 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003409 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003270 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003909 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003919 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005534 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004181 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004118 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005548 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003282 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004378 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003988 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007079 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010536 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004181 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004118 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005548 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003282 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004378 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007079 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010536 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003988 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008147 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004309 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004534 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003775 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.010051 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003445 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003378 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004615 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010385 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005340 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004883 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006531 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003724 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008147 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004309 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004534 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003775 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.010051 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003445 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003378 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004615 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010385 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005340 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004883 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006531 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9884 % Double Excitation Contribution (+/-): 0.1176 % / 98.8940 % ||T1||/||T2|| : 0.0999 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 | 169 | | -0.047946 | | 3 7 | 1 1 | 184 | | -0.047946 | | 5 1 | 1 3 | 57 | | 0.058532 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.679978 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.679978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.019884 Printed all double excitations greater than 0.199009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0989 % Double Excitation Contribution (+/-): 0.6599 % / 1.2412 % ||T1||/||T2|| : 7.1834 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 | 169 | | 0.679316 | | 3 7 | 1 1 | 184 | | 0.679316 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.050502 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.050502 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.037939 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.037939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027576 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= 0.743272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294184 8.005144 2 0.460558 12.532415 3 0.743273 20.225488 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.693917899193593 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3377 % Double Excitation Contribution (+/-): 0.1328 % / 0.5295 % ||T1||/||T2|| : 12.2466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.967775 | | 5 1 | 2 3 | 58 | | -0.221813 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003364 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008695 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010757 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.012211 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005701 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003608 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008249 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008249 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003472 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003700 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004073 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006935 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012728 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.004287 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003532 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003532 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013987 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004464 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006057 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003449 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006057 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003449 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010398 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005165 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009734 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003350 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003350 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010791 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003323 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003419 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003535 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005509 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004339 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006139 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003490 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007850 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005045 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003765 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003998 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005102 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006447 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003398 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003611 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004767 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003473 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004246 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004767 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003473 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004246 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003765 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003998 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005102 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006447 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003398 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003611 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003944 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004198 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003307 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005530 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004936 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004107 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003409 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003270 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003909 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004107 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003409 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003270 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003909 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003919 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005534 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004181 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004118 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005548 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003282 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004378 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003988 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007079 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010536 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004181 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004118 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005548 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003282 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004378 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007079 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010536 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003988 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008147 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004309 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004534 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003775 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.010051 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003445 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003378 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004615 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.010386 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005341 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004883 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006531 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003724 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008147 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004309 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004534 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003775 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.010051 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003445 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003378 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004615 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.010386 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005341 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004883 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006531 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9884 % Double Excitation Contribution (+/-): 0.1176 % / 98.8940 % ||T1||/||T2|| : 0.0999 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 | 169 | | -0.047943 | | 3 7 | 1 1 | 184 | | -0.047943 | | 5 1 | 1 3 | 57 | | 0.058534 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.679978 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.679978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.019884 Printed all double excitations greater than 0.199009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2255 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0989 % Double Excitation Contribution (+/-): 0.6599 % / 1.2412 % ||T1||/||T2|| : 7.1834 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 | 169 | | 0.679316 | | 3 7 | 1 1 | 184 | | 0.679316 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.050502 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.050502 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.037939 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.037939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198090 Printed all double excitations greater than 0.027576 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= 0.460558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294660 8.018107 2 0.467205 12.713304 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= 0.467205 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294652 8.017893 2 0.467058 12.709305 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= 0.467058 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294652 8.017898 2 0.467062 12.709393 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.970129313406289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3429 % Double Excitation Contribution (+/-): 0.1322 % / 0.5248 % ||T1||/||T2|| : 12.2960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.967792 | | 5 1 | 2 3 | 58 | | -0.221798 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003361 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008654 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010705 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.012188 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005696 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003607 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008226 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008226 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003459 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003695 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004066 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006925 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012696 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.004273 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003532 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003532 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013887 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004462 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.006006 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003446 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.006006 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003446 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010365 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005144 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009700 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003343 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003343 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010775 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003320 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003416 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003535 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005505 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004335 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006107 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003484 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007825 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005033 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003728 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003991 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005056 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006394 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003392 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003602 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004756 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003471 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004244 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004756 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003471 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004244 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003728 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003991 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005056 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006394 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003392 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003602 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003949 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004199 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003296 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005517 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004905 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004111 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003412 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003260 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003917 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004111 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003412 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003260 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003917 | | 7 5 3 5 | 15 5 1 2 | 114 144 | (-) 28428 | -0.003244 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003925 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005533 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004162 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004112 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005557 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003281 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004378 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003985 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007051 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010499 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004162 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004112 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005557 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003281 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004378 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007051 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010499 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003985 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008080 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004304 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004514 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003766 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009968 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003437 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003377 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004571 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009989 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005219 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004847 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006509 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003716 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008080 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004304 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004514 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003766 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009968 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003437 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003377 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004571 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009989 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005219 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004847 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006509 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.003242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0086 % Double Excitation Contribution (+/-): 0.1167 % / 98.8747 % ||T1||/||T2|| : 0.1009 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 | 169 | | -0.049829 | | 3 7 | 1 1 | 184 | | -0.049829 | | 5 1 | 1 3 | 57 | | 0.056763 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.679755 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | 0.679755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.020086 Printed all double excitations greater than 0.198989 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294913 8.025005 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.294913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294913 8.024997 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -199.142277716082930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.1319 % / 0.5227 % ||T1||/||T2|| : 12.3197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.967798 | | 5 1 | 2 3 | 58 | | -0.221786 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | -0.003360 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008631 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | 0.010677 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | -0.012175 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005693 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.003606 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008213 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008213 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 5768 | -0.003453 | | 5 1 1 1 | 2 3 2 2 | 30 30 | (-) 5772 | 0.003692 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | -0.004062 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | -0.006918 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.012678 | | 5 1 1 1 | 5 3 1 3 | 5 57 | (-) 11093 | 0.004266 | | 5 1 1 1 | 27 3 1 3 | 27 57 | (-) 11115 | 0.003529 | | 5 1 1 1 | 14 3 2 3 | 42 57 | (-) 11130 | 0.003529 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.013829 | | 5 1 1 1 | 3 4 1 3 | 3 58 | (-) 11289 | -0.004461 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005980 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | 0.003443 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005980 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | 0.003443 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | -0.010345 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.005133 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009681 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | -0.003339 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | -0.003339 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010766 | | 5 1 1 1 | 24 8 3 3 | 80 62 | (-) 12158 | -0.003318 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003414 | | 5 1 1 1 | 20 11 3 3 | 76 65 | (-) 12748 | 0.003535 | | 5 1 1 1 | 19 12 3 3 | 75 66 | (-) 12945 | 0.005502 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004333 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | 0.006089 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.003481 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.007809 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | 0.005027 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003709 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003987 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | -0.005032 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | 0.006366 | | 7 1 3 1 | 13 4 1 3 | 112 58 | (-) 11398 | 0.003388 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003598 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.004752 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | -0.003471 | | 1 1 5 1 | 4 2 2 2 | 145 29 | (-) 5689 | -0.004243 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.004752 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | -0.003471 | | 1 1 5 1 | 19 2 2 2 | 160 29 | (-) 5704 | -0.004243 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003709 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003987 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | -0.005032 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | 0.006366 | | 1 1 5 1 | 13 4 1 3 | 127 58 | (-) 11413 | 0.003388 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003598 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003951 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | 0.004199 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | 0.003290 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.005508 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | -0.004889 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | 0.004112 | | 5 2 1 2 | 23 9 2 1 | 51 90 | (-) 17673 | 0.003412 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | 0.003256 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.003922 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | 0.004112 | | 5 3 1 3 | 8 9 2 1 | 36 105 | (-) 20628 | 0.003412 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | 0.003256 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.003922 | | 7 5 3 5 | 15 5 1 2 | 114 144 | (-) 28428 | -0.003244 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003928 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.005533 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004153 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | 0.004108 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | 0.005561 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003280 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004377 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003984 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | 0.007034 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.010480 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004153 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | 0.004108 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | 0.005561 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003280 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004377 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | 0.007034 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.010480 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003984 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.008037 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | 0.004299 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004505 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003762 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | -0.009916 | | 6 1 1 2 | 3 1 3 1 | 33 46 | (-) 45609 | 0.003430 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003376 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004549 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.009869 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | 0.005167 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | -0.004828 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.006497 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003711 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.008037 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | 0.004299 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004505 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003762 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | -0.009916 | | 7 1 1 3 | 3 1 3 1 | 33 54 | (-) 68093 | 0.003430 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003376 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004549 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.009869 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | 0.005167 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | -0.004828 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.006497 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.003236 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.853080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083333249 8.3901765683 2 0.6765377365 18.4095282794 3 0.7211694446 19.6240188370 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.128857608868230 @@ 6 2 -198.760653197294886 @@ 6 3 -198.716021489175176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1759 % Double Excitation Contribution : 17.8241 % ||T1||/||T2|| : 2.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.888520 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.093565 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.361228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.181302 Printed all double excitations greater than 0.084437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0348 % Double Excitation Contribution : 6.9652 % ||T1||/||T2|| : 3.6547 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 | 112 | | 0.951137 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.057029 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.142845 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.057091 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059990 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.061830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192909 Printed all double excitations greater than 0.052783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8502 % Double Excitation Contribution : 87.1498 % ||T1||/||T2|| : 0.3840 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 | 113 | | 0.123809 | | 5 2 | 1 1 | 46 | | 0.321134 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.869286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.071694 Printed all double excitations greater than 0.186708 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= 0.721169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308897 8.405528 2 0.676390 18.405507 3 0.725080 19.730438 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= 0.725080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308882 8.405114 2 0.676393 18.405582 3 0.724968 19.727390 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= 0.724968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308883 8.405125 2 0.676392 18.405574 3 0.724971 19.727477 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.712219456692253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4217 % Double Excitation Contribution : 17.5783 % ||T1||/||T2|| : 2.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.889894 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.093164 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.358203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.181573 Printed all double excitations greater than 0.083853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1301 % Double Excitation Contribution : 6.8699 % ||T1||/||T2|| : 3.6819 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 | 112 | | 0.951590 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.056771 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.141565 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056543 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059323 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.061309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.052421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8472 % Double Excitation Contribution : 87.1528 % ||T1||/||T2|| : 0.3839 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 | 113 | | 0.127355 | | 5 2 | 1 1 | 46 | | 0.319399 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.869038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.071686 Printed all double excitations greater than 0.186711 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= 0.676392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309083 8.410565 2 0.676348 18.404354 Converged root to diff. 0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.760843348982831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5085 % Double Excitation Contribution : 17.4915 % ||T1||/||T2|| : 2.1719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.890379 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.093028 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.357121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.181668 Printed all double excitations greater than 0.083646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1634 % Double Excitation Contribution : 6.8366 % ||T1||/||T2|| : 3.6915 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 | 112 | | 0.951753 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 24 13 2 3 | 52 43 | 8368 | -0.056681 | | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.141120 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | 0.056350 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | 0.059088 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.061125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193042 Printed all double excitations greater than 0.052294 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310491 8.448898 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310486 8.448757 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.126704818099029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0927 % Double Excitation Contribution : 16.9073 % ||T1||/||T2|| : 2.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.893632 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | -0.092017 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.349811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.182310 Printed all double excitations greater than 0.082237 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.806171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2866369624 7.7997885129 2 0.6449271236 17.5493597476 3 0.6626581147 18.0318445600 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.150553971346568 @@ 6 2 -198.792263810161359 @@ 6 3 -198.774532819017850 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5531 % Double Excitation Contribution (+/-): 0.1925 % / 3.2545 % ||T1||/||T2|| : 5.2926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.960002 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.044181 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.148036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4602 % Double Excitation Contribution (+/-): 2.9316 % / 68.6082 % ||T1||/||T2|| : 0.6307 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 | 112 | | 0.236466 | | 1 6 | 2 1 | 113 | | 0.201668 | | 5 2 | 1 1 | 46 | | 0.412113 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.776407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.106696 Printed all double excitations greater than 0.169162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4462 % Double Excitation Contribution (+/-): 0.7167 % / 2.8370 % ||T1||/||T2|| : 5.2095 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 | 112 | | 0.963950 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.071922 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.097831 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.041174 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.054149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037703 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= 0.662658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287057 7.811208 2 0.649284 17.667906 3 0.662649 18.031586 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.774542325034162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6130 % Double Excitation Contribution (+/-): 0.1919 % / 3.1951 % ||T1||/||T2|| : 5.3408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.960362 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.043920 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.146298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4642 % Double Excitation Contribution (+/-): 2.8126 % / 65.7232 % ||T1||/||T2|| : 0.6776 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 | 112 | | 0.302208 | | 1 6 | 2 1 | 113 | | 0.209124 | | 5 2 | 1 1 | 46 | | 0.401853 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.759565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.112186 Printed all double excitations greater than 0.165573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4844 % Double Excitation Contribution (+/-): 0.7449 % / 3.7707 % ||T1||/||T2|| : 4.5984 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 | 112 | | 0.958453 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.071139 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.133218 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | -0.047772 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.053123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042500 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= 0.649284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287095 7.812265 2 0.649667 17.678333 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= 0.649667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287095 7.812258 2 0.649657 17.678072 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.787533732942023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6180 % Double Excitation Contribution (+/-): 0.1919 % / 3.1901 % ||T1||/||T2|| : 5.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.960392 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.043902 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.146148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196589 Printed all double excitations greater than 0.036781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8760 % Double Excitation Contribution (+/-): 2.7974 % / 65.3267 % ||T1||/||T2|| : 0.6840 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 | 112 | | 0.310230 | | 1 6 | 2 1 | 113 | | 0.209820 | | 5 2 | 1 1 | 46 | | 0.400519 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.757240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.112918 Printed all double excitations greater than 0.165075 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288069 7.838762 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288070 7.838771 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.149121394150029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7442 % Double Excitation Contribution (+/-): 0.1909 % / 3.0649 % ||T1||/||T2|| : 5.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.961147 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | -0.043341 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.142432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036088 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.853080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083333249 8.3901765683 2 0.6765377365 18.4095282794 3 0.7211694446 19.6240188370 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.128857608868230 @@ 7 2 -198.760653197294857 @@ 7 3 -198.716021489175148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3902 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1759 % Double Excitation Contribution : 17.8241 % ||T1||/||T2|| : 2.1472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.888520 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.093565 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.361228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.181302 Printed all double excitations greater than 0.084437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0348 % Double Excitation Contribution : 6.9652 % ||T1||/||T2|| : 3.6547 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 | 120 | | 0.951137 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.057029 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.142845 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.057091 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059990 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.061830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192909 Printed all double excitations greater than 0.052783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8502 % Double Excitation Contribution : 87.1498 % ||T1||/||T2|| : 0.3840 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 | 121 | | 0.123809 | | 5 3 | 1 1 | 54 | | 0.321134 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.869286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.071694 Printed all double excitations greater than 0.186708 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= 0.721169 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308897 8.405528 2 0.676390 18.405507 3 0.725080 19.730438 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= 0.725080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308882 8.405114 2 0.676393 18.405582 3 0.724968 19.727390 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= 0.724968 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308883 8.405125 2 0.676392 18.405574 3 0.724971 19.727477 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.712219456692225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4217 % Double Excitation Contribution : 17.5783 % ||T1||/||T2|| : 2.1654 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.889894 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.093164 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.358203 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.181573 Printed all double excitations greater than 0.083853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1301 % Double Excitation Contribution : 6.8699 % ||T1||/||T2|| : 3.6819 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 | 120 | | 0.951590 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.056771 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.141565 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056543 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059323 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.061309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193008 Printed all double excitations greater than 0.052421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8472 % Double Excitation Contribution : 87.1528 % ||T1||/||T2|| : 0.3839 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 | 121 | | 0.127355 | | 5 3 | 1 1 | 54 | | 0.319399 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.869038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.071686 Printed all double excitations greater than 0.186711 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= 0.676392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309083 8.410565 2 0.676348 18.404354 Converged root to diff. 0.000045 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.760843348982803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5085 % Double Excitation Contribution : 17.4915 % ||T1||/||T2|| : 2.1719 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.890379 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.093028 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.357121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.181668 Printed all double excitations greater than 0.083646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1634 % Double Excitation Contribution : 6.8366 % ||T1||/||T2|| : 3.6915 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 | 120 | | 0.951753 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 4 13 3 3 | 60 43 | 8376 | -0.056681 | | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.141120 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | 0.056350 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | 0.059088 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.061125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193042 Printed all double excitations greater than 0.052294 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310491 8.448898 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310486 8.448757 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.126704818099000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0927 % Double Excitation Contribution : 16.9073 % ||T1||/||T2|| : 2.2169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.893632 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | -0.092017 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.349811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.182310 Printed all double excitations greater than 0.082237 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.806171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2866369624 7.7997885129 2 0.6449271236 17.5493597476 3 0.6626581147 18.0318445600 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.150553971346568 @@ 7 2 -198.792263810161359 @@ 7 3 -198.774532819017821 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5531 % Double Excitation Contribution (+/-): 0.1925 % / 3.2545 % ||T1||/||T2|| : 5.2926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.960002 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.044181 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.148036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4602 % Double Excitation Contribution (+/-): 2.9316 % / 68.6082 % ||T1||/||T2|| : 0.6307 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 | 120 | | 0.236466 | | 1 7 | 2 1 | 121 | | 0.201668 | | 5 3 | 1 1 | 54 | | 0.412113 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.776407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.106696 Printed all double excitations greater than 0.169162 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4462 % Double Excitation Contribution (+/-): 0.7167 % / 2.8370 % ||T1||/||T2|| : 5.2095 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 | 120 | | 0.963950 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.071922 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.097831 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.041174 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.054149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.196414 Printed all double excitations greater than 0.037703 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= 0.662658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287057 7.811208 2 0.649284 17.667906 3 0.662649 18.031586 Converged root to diff. 0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.774542325034133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6130 % Double Excitation Contribution (+/-): 0.1919 % / 3.1951 % ||T1||/||T2|| : 5.3408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.960362 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.043920 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.146298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196584 Printed all double excitations greater than 0.036808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.4642 % Double Excitation Contribution (+/-): 2.8126 % / 65.7232 % ||T1||/||T2|| : 0.6776 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 | 120 | | 0.302208 | | 1 7 | 2 1 | 121 | | 0.209124 | | 5 3 | 1 1 | 54 | | 0.401853 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.759565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.112186 Printed all double excitations greater than 0.165573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0316 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4844 % Double Excitation Contribution (+/-): 0.7449 % / 3.7707 % ||T1||/||T2|| : 4.5984 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 | 120 | | 0.958453 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.071139 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.133218 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | -0.047772 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.053123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042500 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= 0.649284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287095 7.812265 2 0.649667 17.678333 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= 0.649667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287095 7.812258 2 0.649657 17.678072 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.787533732941995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6180 % Double Excitation Contribution (+/-): 0.1919 % / 3.1901 % ||T1||/||T2|| : 5.3449 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.960392 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.043902 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.146148 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.196589 Printed all double excitations greater than 0.036781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.8760 % Double Excitation Contribution (+/-): 2.7974 % / 65.3267 % ||T1||/||T2|| : 0.6840 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 | 120 | | 0.310230 | | 1 7 | 2 1 | 121 | | 0.209820 | | 5 3 | 1 1 | 54 | | 0.400519 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.757240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9349 Printed all single excitations greater than 0.112918 Printed all double excitations greater than 0.165075 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288069 7.838762 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288070 7.838771 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.149121394150029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7442 % Double Excitation Contribution (+/-): 0.1909 % / 3.0649 % ||T1||/||T2|| : 5.4511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.961147 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | -0.043341 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.142432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196717 Printed all double excitations greater than 0.036088 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.784730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4534812174 12.3398516376 2 0.7753426298 21.0981461932 3 0.7838748931 21.3303208874 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.983709716396191 @@ 8 2 -198.661848303978616 @@ 8 3 -198.653316040701725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1320 % Double Excitation Contribution : 99.8680 % ||T1||/||T2|| : 0.0364 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 | 86 | | -0.021932 | | 3 6 | 1 1 | 71 | | 0.021932 | | 6 3 | 1 1 | 40 | | -0.010076 | | 7 2 | 1 1 | 25 | | 0.010076 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683348 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.007266 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7838 % Double Excitation Contribution : 35.2162 % ||T1||/||T2|| : 1.3563 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 | 86 | | 0.564036 | | 3 6 | 1 1 | 71 | | 0.564036 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.373640 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.373640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.160977 Printed all double excitations greater than 0.118686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6883 % Double Excitation Contribution : 6.3117 % ||T1||/||T2|| : 3.8527 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 | 86 | | 0.679350 | | 3 6 | 1 1 | 71 | | -0.679350 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.103303 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.103303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193585 Printed all double excitations greater than 0.050246 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= 0.783875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453503 12.340445 2 0.775359 21.098580 3 0.783873 21.330265 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.653318102031477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1320 % Double Excitation Contribution : 99.8680 % ||T1||/||T2|| : 0.0364 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 | 86 | | -0.021934 | | 3 6 | 1 1 | 71 | | 0.021934 | | 6 3 | 1 1 | 40 | | -0.010076 | | 7 2 | 1 1 | 25 | | 0.010076 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683348 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.007267 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7838 % Double Excitation Contribution : 35.2162 % ||T1||/||T2|| : 1.3563 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 | 86 | | 0.564036 | | 3 6 | 1 1 | 71 | | 0.564036 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.373640 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.373640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.160977 Printed all double excitations greater than 0.118686 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6883 % Double Excitation Contribution : 6.3117 % ||T1||/||T2|| : 3.8527 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 | 86 | | 0.679350 | | 3 6 | 1 1 | 71 | | -0.679350 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.103303 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.103303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193585 Printed all double excitations greater than 0.050246 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= 0.775359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453720 12.346343 2 0.775558 21.104000 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= 0.775558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.453715 12.346205 2 0.775554 21.103905 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.661636660538676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1322 % Double Excitation Contribution : 99.8678 % ||T1||/||T2|| : 0.0364 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 | 86 | | -0.021949 | | 3 6 | 1 1 | 71 | | 0.021949 | | 6 3 | 1 1 | 40 | | -0.010086 | | 7 2 | 1 1 | 25 | | 0.010086 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683345 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.007272 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 66.2383 % Double Excitation Contribution : 33.7617 % ||T1||/||T2|| : 1.4007 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 | 86 | | 0.570378 | | 3 6 | 1 1 | 71 | | 0.570378 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.363967 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.363967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.162774 Printed all double excitations greater than 0.116210 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.453715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461416 12.555764 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461242 12.551034 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461246 12.551141 Converged root to diff. -0.000004 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.975944970010715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1416 % Double Excitation Contribution : 99.8584 % ||T1||/||T2|| : 0.0377 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 | 86 | | -0.022883 | | 3 6 | 1 1 | 71 | | 0.022883 | | 6 3 | 1 1 | 40 | | -0.010298 | | 7 2 | 1 1 | 25 | | 0.010298 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | 0.683130 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.007526 Printed all double excitations greater than 0.199858 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.783502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4567507477 12.4288200850 2 0.6969658442 18.9654053681 3 0.7673751367 20.8813396771 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.980440186014079 @@ 8 2 -198.740225089542861 @@ 8 3 -198.669815797086812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5578 % Double Excitation Contribution (+/-): 0.1238 % / 99.3184 % ||T1||/||T2|| : 0.0749 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 | 86 | | -0.045708 | | 3 6 | 1 1 | 71 | | -0.045708 | | 6 3 | 1 1 | 40 | | -0.019623 | | 7 2 | 1 1 | 25 | | -0.019623 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.681542 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.681542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.014937 Printed all double excitations greater than 0.199441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9654 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4451 % Double Excitation Contribution (+/-): 0.1574 % / 95.3975 % ||T1||/||T2|| : 0.2157 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 | 86 | | 0.140865 | | 3 6 | 1 1 | 71 | | -0.140865 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.664202 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.664202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.042167 Printed all double excitations greater than 0.195504 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8598 % Double Excitation Contribution (+/-): 0.5937 % / 1.5465 % ||T1||/||T2|| : 6.7620 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 | 86 | | 0.690637 | | 3 6 | 1 1 | 71 | | 0.690637 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.052010 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.052010 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.039182 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.039182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197848 Printed all double excitations greater than 0.029259 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= 0.767375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457158 12.439903 2 0.698084 18.995844 3 0.767357 20.880857 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.669833548079481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5599 % Double Excitation Contribution (+/-): 0.1238 % / 99.3163 % ||T1||/||T2|| : 0.0750 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 | 86 | | -0.045815 | | 3 6 | 1 1 | 71 | | -0.045815 | | 6 3 | 1 1 | 40 | | -0.019640 | | 7 2 | 1 1 | 25 | | -0.019640 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.681530 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.681530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.014965 Printed all double excitations greater than 0.199439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5781 % Double Excitation Contribution (+/-): 0.1574 % / 95.2646 % ||T1||/||T2|| : 0.2190 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 | 86 | | 0.143083 | | 3 6 | 1 1 | 71 | | -0.143083 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.663627 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.663627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.042793 Printed all double excitations greater than 0.195368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8625 % Double Excitation Contribution (+/-): 0.5928 % / 1.5446 % ||T1||/||T2|| : 6.7664 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 | 86 | | 0.690653 | | 3 6 | 1 1 | 71 | | 0.690653 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.051974 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.051974 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.039152 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.039152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197851 Printed all double excitations greater than 0.029240 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= 0.698084 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458879 12.486727 2 0.702754 19.122901 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= 0.702754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458765 12.483640 2 0.702447 19.114561 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= 0.702447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458773 12.483843 2 0.702466 19.115082 Converged root to diff. -0.000019 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.734724562728729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5687 % Double Excitation Contribution (+/-): 0.1235 % / 99.3078 % ||T1||/||T2|| : 0.0756 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 | 86 | | -0.046238 | | 3 6 | 1 1 | 71 | | -0.046238 | | 6 3 | 1 1 | 40 | | -0.019747 | | 7 2 | 1 1 | 25 | | -0.019747 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.681453 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.681453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.015083 Printed all double excitations greater than 0.199430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1583 % Double Excitation Contribution (+/-): 0.1595 % / 94.6822 % ||T1||/||T2|| : 0.2332 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 | 86 | | 0.152419 | | 3 6 | 1 1 | 71 | | -0.152419 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.661156 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.661156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.045424 Printed all double excitations greater than 0.194773 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464488 12.639362 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464488 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464360 12.635877 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464363 12.635954 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.972828138692165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5985 % Double Excitation Contribution (+/-): 0.1229 % / 99.2787 % ||T1||/||T2|| : 0.0776 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 | 86 | | -0.047679 | | 3 6 | 1 1 | 71 | | -0.047679 | | 6 3 | 1 1 | 40 | | -0.020018 | | 7 2 | 1 1 | 25 | | -0.020018 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.681228 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.681228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.015472 Printed all double excitations greater than 0.199401 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7726845945 Total MP2 energy: -199.4149992248 Total CC2 energy: -199.4229885053 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8916976 | 24.26433 | 195705.001 | 96.09 | | ^1Ag | 2 | 0.8957241 | 24.37389 | 196588.708 | 95.13 | | ^1Ag | 3 | 0.9054795 | 24.63935 | 198729.773 | 93.30 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8313032 | 22.62091 | 182449.955 | 98.89 | | ^3Ag | 2 | 0.8694805 | 23.65977 | 190828.904 | 98.69 | | ^3Ag | 3 | 0.8764067 | 23.84824 | 192349.031 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1949031 | 5.30358 | 42776.294 | 95.79 | | ^1B3u | 2 | 0.7394657 | 20.12189 | 162293.966 | 94.20 | | ^1B3u | 3 | 0.8052078 | 21.91082 | 176722.681 | 92.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1473177 | 4.00872 | 32332.492 | 98.80 | | ^3B3u | 2 | 0.7247896 | 19.72253 | 159072.922 | 98.09 | | ^3B3u | 3 | 0.7886064 | 21.45907 | 173079.095 | 96.89 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1949031 | 5.30358 | 42776.294 | 95.79 | | ^1B2u | 2 | 0.7394657 | 20.12189 | 162293.966 | 94.20 | | ^1B2u | 3 | 0.8052078 | 21.91082 | 176722.681 | 92.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1473177 | 4.00872 | 32332.492 | 98.80 | | ^3B2u | 2 | 0.7247896 | 19.72253 | 159072.922 | 98.09 | | ^3B2u | 3 | 0.7886064 | 21.45907 | 173079.095 | 96.89 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8916484 | 24.26299 | 195694.212 | 96.01 | | ^1B1g | 2 | 0.8916974 | 24.26432 | 195704.952 | 95.71 | | ^1B1g | 3 | 0.9076425 | 24.69821 | 199204.497 | 91.83 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8694807 | 23.65977 | 190828.964 | 98.69 | | ^3B1g | 2 | 0.8919942 | 24.27240 | 195770.090 | 98.49 | | ^3B1g | 3 | 0.9065627 | 24.66883 | 198967.518 | 96.42 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5684036 | 15.46705 | 124750.179 | 96.60 | | ^1B1u | 2 | 0.7677722 | 20.89214 | 168506.519 | 94.72 | | ^1B1u | 3 | 0.8298190 | 22.58052 | 182124.210 | 93.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3048443 | 8.29524 | 66905.588 | 99.49 | | ^3B1u | 2 | 0.7335499 | 19.96091 | 160995.583 | 98.30 | | ^3B1u | 3 | 0.7548728 | 20.54113 | 165675.429 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3375249 | 9.18452 | 74078.152 | 94.35 | | ^1B2g | 2 | 0.6615132 | 18.00069 | 145185.359 | 94.51 | | ^1B2g | 3 | 0.8514810 | 23.16998 | 186878.479 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3009446 | 8.18912 | 66049.705 | 98.58 | | ^3B2g | 2 | 0.6490307 | 17.66102 | 142445.772 | 97.98 | | ^3B2g | 3 | 0.8451033 | 22.99643 | 185478.726 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3375249 | 9.18452 | 74078.152 | 94.35 | | ^1B3g | 2 | 0.6615132 | 18.00069 | 145185.359 | 94.51 | | ^1B3g | 3 | 0.8514810 | 23.16998 | 186878.479 | 95.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3009446 | 8.18912 | 66049.705 | 98.58 | | ^3B3g | 2 | 0.6490307 | 17.66102 | 142445.772 | 97.98 | | ^3B3g | 3 | 0.8451033 | 22.99643 | 185478.726 | 98.26 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7677723 | 20.89215 | 168506.547 | 94.72 | | ^1Au | 2 | 0.7695282 | 20.93993 | 168891.915 | 94.88 | | ^1Au | 3 | 1.0308766 | 28.05158 | 226251.259 | 92.94 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7548742 | 20.54117 | 165675.731 | 98.08 | | ^3Au | 2 | 0.7697315 | 20.94546 | 168936.533 | 97.91 | | ^3Au | 3 | 1.0231422 | 27.84112 | 224553.763 | 97.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5312909023 2 ^1Ag -198.5272644353 3 ^1Ag -198.5175090253 1 ^3Ag -198.5916853346 2 ^3Ag -198.5535080327 3 ^3Ag -198.5465818267 1 ^1B3u -199.2280853663 2 ^1B3u -198.6835227791 3 ^1B3u -198.6177807150 1 ^3B3u -199.2756708308 2 ^3B3u -198.6981989379 3 ^3B3u -198.6343821178 1 ^1B2u -199.2280853663 2 ^1B2u -198.6835227791 3 ^1B2u -198.6177807150 1 ^3B2u -199.2756708308 2 ^3B2u -198.6981989379 3 ^3B2u -198.6343821178 1 ^1B1g -198.5313400585 2 ^1B1g -198.5312911237 3 ^1B1g -198.5153460248 1 ^3B1g -198.5535077615 2 ^3B1g -198.5309943367 3 ^3B1g -198.5164257803 1 ^1B1u -198.8545848623 2 ^1B1u -198.6552163040 3 ^1B1u -198.5931695412 1 ^3B1u -199.1181442125 2 ^3B1u -198.6894386490 3 ^3B1u -198.6681157008 1 ^1B2g -199.0854636067 2 ^1B2g -198.7614753291 3 ^1B2g -198.5715074964 1 ^3B2g -199.1220439025 2 ^3B2g -198.7739578078 3 ^3B2g -198.5778852374 1 ^1B3g -199.0854636067 2 ^1B3g -198.7614753291 3 ^1B3g -198.5715074964 1 ^3B3g -199.1220439025 2 ^3B3g -198.7739578078 3 ^3B3g -198.5778852374 1 ^1Au -198.6552161791 2 ^1Au -198.6534603099 3 ^1Au -198.3921119101 1 ^3Au -198.6681143256 2 ^3Au -198.6532570177 3 ^3Au -198.3998462695 Total SCF energy: -198.7726845945 Total RSTAR energy: -199.4229885053 Total CCSD energy: -199.4155232530 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5692346 | 15.48966 | 124932.559 | 0.37 | | ^1Ag | 2 | 0.5765656 | 15.68915 | 126541.519 | 0.86 | | ^1Ag | 3 | 0.8921772 | 24.27738 | 195810.260 | 93.00 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8303581 | 22.59519 | 182242.546 | 98.84 | | ^3Ag | 2 | 0.8718083 | 23.72311 | 191339.801 | 98.60 | | ^3Ag | 3 | 0.8720273 | 23.72907 | 191387.858 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1916038 | 5.21380 | 42052.172 | 94.22 | | ^1B3u | 2 | 0.7555789 | 20.56035 | 165830.395 | 94.98 | | ^1B3u | 3 | 0.8284047 | 22.54204 | 181813.819 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1438736 | 3.91500 | 31576.595 | 98.61 | | ^3B3u | 2 | 0.7352574 | 20.00737 | 161370.336 | 98.45 | | ^3B3u | 3 | 0.8131837 | 22.12785 | 178473.181 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1916038 | 5.21380 | 42052.172 | 94.22 | | ^1B2u | 2 | 0.7555789 | 20.56035 | 165830.395 | 94.98 | | ^1B2u | 3 | 0.8284047 | 22.54204 | 181813.819 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1438736 | 3.91500 | 31576.595 | 98.61 | | ^3B2u | 2 | 0.7352574 | 20.00737 | 161370.336 | 98.45 | | ^3B2u | 3 | 0.8131837 | 22.12785 | 178473.181 | 97.18 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5692347 | 15.48967 | 124932.582 | 0.20 | | ^1B1g | 2 | 0.8961671 | 24.38595 | 196685.943 | 95.44 | | ^1B1g | 3 | 0.8967034 | 24.40054 | 196803.645 | 96.01 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5554049 | 15.11334 | 121897.291 | 0.72 | | ^3B1g | 2 | 0.8720254 | 23.72902 | 191387.445 | 98.74 | | ^3B1g | 3 | 0.8954014 | 24.36511 | 196517.896 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5663713 | 15.41175 | 124304.121 | 95.41 | | ^1B1u | 2 | 0.7819662 | 21.27838 | 171621.740 | 95.22 | | ^1B1u | 3 | 0.8549356 | 23.26398 | 187636.680 | 94.23 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2902503 | 7.89811 | 63702.575 | 99.42 | | ^3B1u | 2 | 0.6190825 | 16.84609 | 135872.898 | 3.26 | | ^3B1u | 3 | 0.7429360 | 20.21632 | 163055.612 | 98.49 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3229106 | 8.78684 | 70870.679 | 89.49 | | ^1B2g | 2 | 0.6779119 | 18.44692 | 148784.455 | 95.04 | | ^1B2g | 3 | 0.8530803 | 23.21350 | 187229.483 | 73.43 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2942034 | 8.00568 | 64570.176 | 97.97 | | ^3B2g | 2 | 0.6625869 | 18.02991 | 145421.018 | 98.37 | | ^3B2g | 3 | 0.8061705 | 21.93702 | 176933.980 | 47.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3229106 | 8.78684 | 70870.679 | 89.49 | | ^1B3g | 2 | 0.6779119 | 18.44692 | 148784.455 | 95.04 | | ^1B3g | 3 | 0.8530803 | 23.21350 | 187229.483 | 73.43 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2942034 | 8.00568 | 64570.176 | 97.97 | | ^3B3g | 2 | 0.6625869 | 18.02991 | 145421.018 | 98.37 | | ^3B3g | 3 | 0.8061705 | 21.93702 | 176933.980 | 47.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6140587 | 16.70939 | 134770.303 | 0.51 | | ^1Au | 2 | 0.7819649 | 21.27835 | 171621.459 | 95.22 | | ^1Au | 3 | 0.7847304 | 21.35360 | 172228.413 | 95.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6168900 | 16.78643 | 135391.694 | 2.35 | | ^3Au | 2 | 0.7677940 | 20.89274 | 168511.296 | 98.39 | | ^3Au | 3 | 0.7835023 | 21.32018 | 171958.880 | 98.34 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8462886252 2 ^1Ag -198.8389576618 3 ^1Ag -198.5233460550 1 ^3Ag -198.5851651106 2 ^3Ag -198.5437149638 3 ^3Ag -198.5434959987 1 ^1B3u -199.2239194561 2 ^1B3u -198.6599443708 3 ^1B3u -198.5871185345 1 ^3B3u -199.2716496993 2 ^3B3u -198.6802658944 3 ^3B3u -198.6023396008 1 ^1B2u -199.2239194561 2 ^1B2u -198.6599443708 3 ^1B2u -198.5871185345 1 ^3B2u -199.2716496993 2 ^3B2u -198.6802658944 3 ^3B2u -198.6023396008 1 ^1B1g -198.8462885195 2 ^1B1g -198.5193561486 3 ^1B1g -198.5188198604 1 ^3B1g -198.8601183243 2 ^3B1g -198.5434978808 3 ^3B1g -198.5201218266 1 ^1B1u -198.8491519983 2 ^1B1u -198.6335570603 3 ^1B1u -198.5605876263 1 ^3B1u -199.1252729612 2 ^3B1u -198.7964407742 3 ^3B1u -198.6725872118 1 ^1B2g -199.0926126756 2 ^1B2g -198.7376113894 3 ^1B2g -198.5624429511 1 ^3B2g -199.1213198795 2 ^3B2g -198.7529363347 3 ^3B2g -198.6093527141 1 ^1B3g -199.0926126756 2 ^1B3g -198.7376113894 3 ^1B3g -198.5624429511 1 ^3B3g -199.1213198795 2 ^3B3g -198.7529363347 3 ^3B3g -198.6093527141 1 ^1Au -198.8014645665 2 ^1Au -198.6335583441 3 ^1Au -198.6307928568 1 ^3Au -198.7986333007 2 ^3Au -198.6477292856 3 ^3Au -198.6320209369 Total SCF energy: -198.7726845945 Total RSTAR energy: -199.4155232530 Total CC3 energy: -199.4371909338 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4053851 | 11.03109 | 88971.755 | 0.16 | | ^1Ag | 2 | 0.4183762 | 11.38459 | 91822.951 | 0.43 | | ^1Ag | 3 | 0.8203426 | 22.32266 | 180044.392 | 38.10 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8305873 | 22.60143 | 182292.831 | 98.31 | | ^3Ag | 2 | 0.8674939 | 23.60571 | 190392.908 | 97.82 | | ^3Ag | 3 | 0.8716239 | 23.71809 | 191299.336 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1889452 | 5.14146 | 41468.670 | 92.30 | | ^1B3u | 2 | 0.7525588 | 20.47817 | 165167.569 | 92.69 | | ^1B3u | 3 | 0.8200230 | 22.31396 | 179974.240 | 87.02 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1434414 | 3.90324 | 31481.752 | 98.22 | | ^3B3u | 2 | 0.7326291 | 19.93585 | 160793.493 | 97.65 | | ^3B3u | 3 | 0.7898922 | 21.49406 | 173361.287 | 15.44 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1889452 | 5.14146 | 41468.670 | 92.30 | | ^1B2u | 2 | 0.7525588 | 20.47817 | 165167.569 | 92.69 | | ^1B2u | 3 | 0.8200230 | 22.31396 | 179974.240 | 87.02 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1434414 | 3.90324 | 31481.752 | 98.22 | | ^3B2u | 2 | 0.7326291 | 19.93585 | 160793.493 | 97.65 | | ^3B2u | 3 | 0.7898922 | 21.49406 | 173361.287 | 15.44 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4053848 | 11.03108 | 88971.686 | 0.09 | | ^1B1g | 2 | 0.8477477 | 23.06839 | 186059.118 | 4.83 | | ^1B1g | 3 | 0.8964077 | 24.39249 | 196738.751 | 93.92 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3859409 | 10.50199 | 84704.239 | 0.31 | | ^3B1g | 2 | 0.7807792 | 21.24608 | 171361.230 | 3.80 | | ^3B1g | 3 | 0.8716230 | 23.71807 | 191299.124 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5576811 | 15.17528 | 122396.860 | 94.13 | | ^1B1u | 2 | 0.7755537 | 21.10389 | 170214.369 | 66.28 | | ^1B1u | 3 | 0.7924817 | 21.56452 | 173929.619 | 41.11 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2949132 | 8.02500 | 64725.969 | 99.35 | | ^3B1u | 2 | 0.4670616 | 12.70939 | 102508.176 | 1.01 | | ^3B1u | 3 | 0.7432730 | 20.22549 | 163129.574 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3104861 | 8.44876 | 68143.825 | 83.09 | | ^1B2g | 2 | 0.6763476 | 18.40435 | 148441.135 | 93.16 | | ^1B2g | 3 | 0.7249715 | 19.72748 | 159112.846 | 12.85 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2880695 | 7.83877 | 63223.955 | 96.74 | | ^3B2g | 2 | 0.6496572 | 17.67807 | 142583.273 | 31.88 | | ^3B2g | 3 | 0.6626486 | 18.03159 | 145434.558 | 95.48 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3104861 | 8.44876 | 68143.825 | 83.09 | | ^1B3g | 2 | 0.6763476 | 18.40435 | 148441.135 | 93.16 | | ^1B3g | 3 | 0.7249715 | 19.72748 | 159112.846 | 12.85 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2880695 | 7.83877 | 63223.955 | 96.74 | | ^3B3g | 2 | 0.6496572 | 17.67807 | 142583.273 | 31.88 | | ^3B3g | 3 | 0.6626486 | 18.03159 | 145434.558 | 95.48 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4612460 | 12.55114 | 101231.787 | 0.14 | | ^1Au | 2 | 0.7755543 | 21.10391 | 170214.487 | 66.24 | | ^1Au | 3 | 0.7838728 | 21.33026 | 172040.199 | 93.69 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4643628 | 12.63595 | 101915.852 | 0.60 | | ^3Au | 2 | 0.7024664 | 19.11508 | 154173.546 | 5.16 | | ^3Au | 3 | 0.7673574 | 20.88086 | 168415.478 | 97.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.0318057871 2 ^1Ag -199.0188147797 3 ^1Ag -198.6168483148 1 ^3Ag -198.6066036728 2 ^3Ag -198.5696970058 3 ^3Ag -198.5655670165 1 ^1B3u -199.2482457685 2 ^1B3u -198.6846321102 3 ^1B3u -198.6171679531 1 ^3B3u -199.2937495145 2 ^3B3u -198.7045618687 3 ^3B3u -198.6472987824 1 ^1B2u -199.2482457685 2 ^1B2u -198.6846321102 3 ^1B2u -198.6171679531 1 ^3B2u -199.2937495145 2 ^3B2u -198.7045618687 3 ^3B2u -198.6472987824 1 ^1B1g -199.0318061024 2 ^1B1g -198.5894432071 3 ^1B1g -198.5407832200 1 ^3B1g -199.0512500204 2 ^3B1g -198.6564117133 3 ^3B1g -198.5655679824 1 ^1B1u -198.8795098013 2 ^1B1u -198.6616371975 3 ^1B1u -198.6447092734 1 ^3B1u -199.1422777161 2 ^3B1u -198.9701293134 3 ^3B1u -198.6939178992 1 ^1B2g -199.1267048181 2 ^1B2g -198.7608433490 3 ^1B2g -198.7122194567 1 ^3B2g -199.1491213942 2 ^3B2g -198.7875337329 3 ^3B2g -198.7745423250 1 ^1B3g -199.1267048181 2 ^1B3g -198.7608433490 3 ^1B3g -198.7122194567 1 ^3B3g -199.1491213942 2 ^3B3g -198.7875337329 3 ^3B3g -198.7745423250 1 ^1Au -198.9759449700 2 ^1Au -198.6616366605 3 ^1Au -198.6533181020 1 ^3Au -198.9728281387 2 ^3Au -198.7347245627 3 ^3Au -198.6698335481 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 195687.099 49484.813 Date and time (Linux) : Thu Jan 23 09:47:20 2020 Host name : nazare065.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 54 hours 21 minutes 30 seconds Total wall time used in DALTON: 13 hours 44 minutes 46 seconds Date and time (Linux) : Thu Jan 23 09:47:20 2020 Host name : nazare065.cluster