************************************************************************ *************** 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 20:06:08 2020 Host name : nazare085.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVQZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 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 2.64 seconds Total CPU time used in HERMIT: 2.84 seconds Total wall time used in HERMIT: 0.72 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 20:06:09 2020 Host name : nazare085.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.25 seconds WALL time used in FORMSUP is 0.25 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 : 0.636 0.345 .-----------------------------------. | --- 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 20:06:09 2020 Host name : nazare085.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 : 0.65 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Wed Jan 22 20:06:09 2020 Host name : nazare085.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4246 Freezing HF-orbital 71 of symmetry 5 and with orbital energy -26.4244 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster MP2 energy : -199.3426233491943833 Iter. 1: Coupled cluster CC2 energy : -199.3425881867516409 Iter. 2: Coupled cluster CC2 energy : -199.3492882078704440 Iter. 3: Coupled cluster CC2 energy : -199.3504804165828261 Iter. 4: Coupled cluster CC2 energy : -199.3503890771212639 Iter. 5: Coupled cluster CC2 energy : -199.3503781587477874 Iter. 6: Coupled cluster CC2 energy : -199.3503876808746043 Iter. 7: Coupled cluster CC2 energy : -199.3503873939982043 Iter. 8: Coupled cluster CC2 energy : -199.3503874016458610 CC2 energy converged to within 0.10D-07 is -199.350387401646 Final 2-norm of the CC vector function: 5.90539396D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7726845945 Total MP2 energy: -199.3426233492 Total CC2 energy: -199.3503874016 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8909964939 24.2452479259 2 0.8951856584 24.3592408897 3 0.9049252574 24.6242688595 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.459390907723332 @@ 1 2 -198.455201743256453 @@ 1 3 -198.445462144280953 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0818 % Double Excitation Contribution : 3.9182 % ||T1||/||T2|| : 4.9519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.321554 | | 3 3 | 1 1 | 70 | | -0.321554 | | 6 6 | 1 1 | 113 | | -0.612495 | | 7 7 | 1 1 | 128 | | 0.612495 | +-----------------------------------------------------------------------------+ | 6 2 6 2 | 1 1 1 1 | 113 55 | 6383 | -0.045828 | | 7 3 7 3 | 1 1 1 1 | 128 70 | 8198 | 0.045828 | | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | -0.068501 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.068501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196043 Printed all double excitations greater than 0.039589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1663 % Double Excitation Contribution : 4.8337 % ||T1||/||T2|| : 4.4371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.816572 | | 2 2 | 1 1 | 55 | | 0.322630 | | 3 3 | 1 1 | 70 | | 0.322630 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.061169 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.068147 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.068147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9423 Printed all single excitations greater than 0.195106 Printed all double excitations greater than 0.043972 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3052 % Double Excitation Contribution : 6.6948 % ||T1||/||T2|| : 3.7332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | -0.446781 | | 2 2 | 1 1 | 55 | | 0.338265 | | 3 3 | 1 1 | 70 | | 0.338265 | | 6 6 | 1 1 | 113 | | 0.494125 | | 7 7 | 1 1 | 128 | | 0.494125 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | 28920 | 0.086022 | | 7 5 3 1 | 1 1 1 2 | 72 29 | 29880 | 0.086022 | | 2 5 6 1 | 1 1 1 2 | 114 29 | 33765 | 0.083879 | | 3 5 7 1 | 1 1 1 2 | 129 29 | 35580 | 0.083879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.193189 Printed all double excitations greater than 0.051749 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 28 Start vector guessed from diagonal ... selected element no.113 Start vector guessed from diagonal ... selected element no.128 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8307351388 22.6054530378 2 0.8688765035 23.6433323680 3 0.8762101283 23.8428904502 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.519652262876662 @@ 1 2 -198.481510898136122 @@ 1 3 -198.474177273330611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.6055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8933 % Double Excitation Contribution (+/-): 0.4855 % / 0.6212 % ||T1||/||T2|| : 9.4530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.237684 | | 2 2 | 1 1 | 55 | | -0.440901 | | 3 3 | 1 1 | 70 | | -0.440901 | | 6 6 | 1 1 | 113 | | 0.493624 | | 7 7 | 1 1 | 128 | | 0.493624 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.023727 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023727 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.024614 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.024614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.198890 Printed all double excitations greater than 0.021040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6953 % Double Excitation Contribution (+/-): 0.4207 % / 0.8839 % ||T1||/||T2|| : 8.6976 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.443028 | | 3 3 | 1 1 | 70 | | -0.443028 | | 6 6 | 1 1 | 113 | | -0.541860 | | 7 7 | 1 1 | 128 | | 0.541860 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (+) 28920 | -0.024049 | | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.026004 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (+) 29880 | 0.024049 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.026004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7630 % Double Excitation Contribution (+/-): 0.3801 % / 0.8569 % ||T1||/||T2|| : 8.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.873903 | | 5 5 | 1 1 | 85 | | -0.406049 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 1 2 | 85 28 | (+) 3598 | -0.031288 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.027344 | | 1 5 5 1 | 1 1 1 2 | 87 29 | (-) 31065 | -0.022707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.198759 Printed all double excitations greater than 0.022244 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1951643938 5.3106933037 2 0.7387603532 20.1026918099 3 0.8044772036 21.8909382760 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.155223007850310 @@ 2 2 -198.611627048450345 @@ 2 3 -198.545910198020096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7965 % Double Excitation Contribution : 4.2035 % ||T1||/||T2|| : 4.7739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.960979 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.126672 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.050865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2091 % Double Excitation Contribution : 5.7909 % ||T1||/||T2|| : 4.0334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 82 | | 0.949694 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.119091 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.055670 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | -0.048311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194123 Printed all double excitations greater than 0.048129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8370 % Double Excitation Contribution : 7.1630 % ||T1||/||T2|| : 3.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.955279 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.055428 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.166769 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.064388 | | 1 1 6 5 | 16 15 1 1 | 97 101 | 37913 | 0.059517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192704 Printed all double excitations greater than 0.053528 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 81 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475905719 4.0161437565 2 0.7240054289 19.7011898965 3 0.7878072108 21.4373246966 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.202796829789719 @@ 2 2 -198.626381972722271 @@ 2 3 -198.562580190840691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7989 % Double Excitation Contribution (+/-): 0.2961 % / 0.9050 % ||T1||/||T2|| : 9.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.972492 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.053645 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.023696 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.024645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0963 % Double Excitation Contribution (+/-): 0.6717 % / 1.2319 % ||T1||/||T2|| : 7.1785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.271352 | | 5 6 | 2 1 | 82 | | 0.930913 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.056078 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.054461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198087 Printed all double excitations greater than 0.027595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8969 % Double Excitation Contribution (+/-): 1.2102 % / 1.8929 % ||T1||/||T2|| : 5.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.938336 | | 5 6 | 2 1 | 82 | | -0.236328 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.076830 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | -0.037654 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.038326 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.086272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035231 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1951643938 5.3106933037 2 0.7387603532 20.1026918099 3 0.8044772036 21.8909382760 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.155223007850310 @@ 3 2 -198.611627048450345 @@ 3 3 -198.545910198020096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7965 % Double Excitation Contribution : 4.2035 % ||T1||/||T2|| : 4.7739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.960979 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.126672 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.050865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195751 Printed all double excitations greater than 0.041005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2091 % Double Excitation Contribution : 5.7909 % ||T1||/||T2|| : 4.0334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 90 | | 0.949694 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.119091 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.055670 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | -0.048311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194123 Printed all double excitations greater than 0.048129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8370 % Double Excitation Contribution : 7.1630 % ||T1||/||T2|| : 3.6001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.955279 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.055428 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.166769 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.064388 | | 1 1 7 5 | 7 25 1 1 | 96 111 | 39072 | 0.059517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.192704 Printed all double excitations greater than 0.053528 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 89 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475905719 4.0161437565 2 0.7240054289 19.7011898965 3 0.7878072108 21.4373246966 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.202796829789747 @@ 3 2 -198.626381972722299 @@ 3 3 -198.562580190840720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7989 % Double Excitation Contribution (+/-): 0.2961 % / 0.9050 % ||T1||/||T2|| : 9.0695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.972492 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.053645 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.023696 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.024645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198795 Printed all double excitations greater than 0.021919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0963 % Double Excitation Contribution (+/-): 0.6717 % / 1.2319 % ||T1||/||T2|| : 7.1785 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.271352 | | 5 7 | 2 1 | 90 | | 0.930913 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.056078 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.054461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198087 Printed all double excitations greater than 0.027595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8969 % Double Excitation Contribution (+/-): 1.2102 % / 1.8929 % ||T1||/||T2|| : 5.5880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.938336 | | 5 7 | 2 1 | 90 | | -0.236328 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.076830 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | -0.037654 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.038326 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.086272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035231 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8909723983 24.2445922506 2 0.8909962693 24.2452418135 3 0.9072089123 24.6864102709 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.459415003345526 @@ 4 2 -198.459391132348117 @@ 4 3 -198.443178489359411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0045 % Double Excitation Contribution : 3.9955 % ||T1||/||T2|| : 4.9018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.330678 | | 3 2 | 1 1 | 17 | | -0.331580 | | 6 7 | 1 1 | 70 | | -0.605880 | | 7 6 | 1 1 | 55 | | 0.607575 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.067054 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.067243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195964 Printed all double excitations greater than 0.039978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7113 % Double Excitation Contribution : 4.2887 % ||T1||/||T2|| : 4.7241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.318743 | | 3 2 | 1 1 | 17 | | -0.323088 | | 6 7 | 1 1 | 70 | | 0.607329 | | 7 6 | 1 1 | 55 | | 0.615281 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.067931 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.068809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8525 % Double Excitation Contribution : 8.1475 % ||T1||/||T2|| : 3.3576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.600204 | | 3 2 | 1 1 | 17 | | 0.600262 | | 6 7 | 1 1 | 70 | | 0.312310 | | 7 6 | 1 1 | 55 | | 0.312303 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.071628 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.071634 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | 0.121231 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.121224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057088 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8688763218 23.6433274235 2 0.8913243820 24.2541702151 3 0.9060766736 24.6556004882 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.481511079841852 @@ 4 2 -198.459063019616451 @@ 4 3 -198.444310728074555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6953 % Double Excitation Contribution (+/-): 0.4207 % / 0.8839 % ||T1||/||T2|| : 8.6975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.443020 | | 3 2 | 1 1 | 17 | | -0.443029 | | 6 7 | 1 1 | 70 | | 0.541862 | | 7 6 | 1 1 | 55 | | 0.541863 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.024052 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.026007 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.024051 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.026006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022845 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.2542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4832 % Double Excitation Contribution (+/-): 0.4814 % / 1.0354 % ||T1||/||T2|| : 8.0578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.340856 | | 3 2 | 1 1 | 17 | | 0.340874 | | 6 7 | 1 1 | 70 | | 0.611530 | | 7 6 | 1 1 | 55 | | -0.611524 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.031246 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.033693 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | -0.031244 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.033691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198477 Printed all double excitations greater than 0.024632 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4291 % Double Excitation Contribution (+/-): 1.4320 % / 2.1389 % ||T1||/||T2|| : 5.1966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.536416 | | 3 2 | 1 1 | 17 | | 0.536554 | | 6 7 | 1 1 | 70 | | 0.438827 | | 7 6 | 1 1 | 55 | | 0.438928 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 81 16 | (+) 1821 | -0.054091 | | 3 5 1 6 | 1 9 2 1 | 16 89 | (+) 10224 | -0.054076 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (+) 43302 | 0.040238 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.043006 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (+) 41157 | 0.040249 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.043017 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.058782 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | -0.058766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.037794 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5687263287 15.4758306399 2 0.7671208510 20.8744202109 3 0.8293056661 22.5665551072 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.781661072970365 @@ 5 2 -198.583266550687341 @@ 5 3 -198.521081735564138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4758 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6028 % Double Excitation Contribution : 3.3972 % ||T1||/||T2|| : 5.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.273638 | | 3 7 | 1 1 | 129 | | -0.273638 | | 5 1 | 1 2 | 29 | | 0.881742 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.078483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.196573 Printed all double excitations greater than 0.036863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7314 % Double Excitation Contribution : 5.2686 % ||T1||/||T2|| : 4.2403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.686128 | | 3 7 | 1 1 | 129 | | -0.686128 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.091557 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.091557 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.070454 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.070454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.194660 Printed all double excitations greater than 0.045907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5666 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7520 % Double Excitation Contribution : 6.2480 % ||T1||/||T2|| : 3.8736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.598648 | | 3 7 | 1 1 | 129 | | 0.598648 | | 5 1 | 1 2 | 29 | | 0.333820 | | 5 1 | 2 2 | 30 | | 0.264312 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.098994 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.098994 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.066008 | | 1 6 5 6 | 14 1 1 1 | 100 113 | 16116 | 0.054397 | | 6 7 2 7 | 14 1 1 1 | 70 128 | 18231 | 0.054397 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.066008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.193651 Printed all double excitations greater than 0.049992 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no.114 Start vector guessed from diagonal ... selected element no.129 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3054809779 8.3125602583 2 0.7329095773 19.9434840993 3 0.7542497259 20.5241790804 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.044906423753218 @@ 5 2 -198.617477824336561 @@ 5 3 -198.596137675794125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4934 % Double Excitation Contribution (+/-): 0.1333 % / 0.3733 % ||T1||/||T2|| : 14.0135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.969264 | | 5 1 | 2 2 | 30 | | -0.219104 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.014911 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.014723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3066 % Double Excitation Contribution (+/-): 0.7265 % / 0.9669 % ||T1||/||T2|| : 7.6193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.686584 | | 3 7 | 1 1 | 129 | | 0.686584 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.044058 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.044058 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.039339 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.039339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.198299 Printed all double excitations greater than 0.026026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0785 % Double Excitation Contribution (+/-): 0.7094 % / 1.2121 % ||T1||/||T2|| : 7.1444 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.695574 | | 3 7 | 1 1 | 129 | | 0.695574 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | -0.045285 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.045285 | | 1 6 5 6 | 14 1 1 1 | 100 113 | (-) 16116 | 0.028806 | | 6 7 2 7 | 14 1 1 1 | 70 128 | (-) 18231 | -0.028806 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | 0.042119 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.042119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027724 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3379885756 9.1971369889 2 0.6605380776 17.9741554151 3 0.8506988237 23.1486925393 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.012398826057904 @@ 6 2 -198.689849324039017 @@ 6 3 -198.499688577921887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3549 % Double Excitation Contribution : 5.6451 % ||T1||/||T2|| : 4.0883 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 | 31 | | 0.954619 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.159696 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.060471 | | 5 5 1 6 | 5 13 2 1 | 33 93 | 13189 | 0.054140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194273 Printed all double excitations greater than 0.047519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5161 % Double Excitation Contribution : 5.4839 % ||T1||/||T2|| : 4.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.962008 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.053075 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.126654 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.058200 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.048894 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.049615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2355 % Double Excitation Contribution : 4.7645 % ||T1||/||T2|| : 4.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.906408 | | 5 2 | 2 1 | 32 | | -0.337887 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 21 9 1 2 | 107 24 | 3396 | -0.047724 | | 3 2 7 1 | 6 8 1 2 | 134 23 | 3280 | 0.104582 | | 2 5 6 6 | 14 12 1 1 | 127 92 | 13140 | 0.048612 | | 5 5 2 5 | 11 18 1 1 | 41 102 | 28345 | -0.044121 | | 1 5 6 5 | 18 17 1 1 | 99 101 | 28287 | 0.046045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195177 Printed all double excitations greater than 0.043656 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 82 Start vector guessed from diagonal ... selected element no. 83 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3014111249 8.2018139251 2 0.6479402648 17.6313514896 3 0.8443475989 22.9758669195 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.048976276735431 @@ 6 2 -198.702447136882569 @@ 6 3 -198.506039802779384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5784 % Double Excitation Contribution (+/-): 0.2986 % / 1.1230 % ||T1||/||T2|| : 8.3274 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 | 31 | | 0.972586 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.064992 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.027879 | | 5 5 1 6 | 5 13 2 1 | 33 93 | (-) 13189 | 0.026680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9891 % Double Excitation Contribution (+/-): 0.7538 % / 1.2571 % ||T1||/||T2|| : 6.9806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.976975 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.062563 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.058696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2656 % Double Excitation Contribution (+/-): 0.5974 % / 1.1371 % ||T1||/||T2|| : 7.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.867908 | | 5 2 | 2 1 | 32 | | -0.459858 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 6 8 1 2 | 134 23 | (-) 3280 | 0.046799 | | 4 1 7 1 | 5 10 1 2 | 113 37 | (+) 20877 | -0.048725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026340 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3379885756 9.1971369889 2 0.6605380776 17.9741554151 3 0.8506988237 23.1486925393 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.012398826057904 @@ 7 2 -198.689849324039045 @@ 7 3 -198.499688577921916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3549 % Double Excitation Contribution : 5.6451 % ||T1||/||T2|| : 4.0883 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 | 39 | | 0.954619 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.159696 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.060471 | | 6 5 2 7 | 9 17 1 1 | 65 105 | 14937 | 0.054140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.194273 Printed all double excitations greater than 0.047519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5161 % Double Excitation Contribution : 5.4839 % ||T1||/||T2|| : 4.1515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.962008 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.053075 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.126654 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.058200 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.048894 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.049615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.194439 Printed all double excitations greater than 0.046835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2355 % Double Excitation Contribution : 4.7645 % ||T1||/||T2|| : 4.4708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.906408 | | 5 3 | 2 1 | 40 | | -0.337887 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 2 9 1 2 | 115 24 | 3404 | -0.047724 | | 3 3 7 1 | 14 8 1 2 | 142 23 | 3288 | 0.104582 | | 5 5 1 7 | 16 17 1 1 | 16 105 | 14888 | 0.048612 | | 8 5 2 5 | 2 28 1 1 | 32 112 | 39240 | -0.044121 | | 1 5 7 5 | 1 27 1 1 | 90 111 | 39182 | 0.046045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.195177 Printed all double excitations greater than 0.043656 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 39 Start vector guessed from diagonal ... selected element no. 90 Start vector guessed from diagonal ... selected element no. 91 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3014111249 8.2018139251 2 0.6479402648 17.6313514896 3 0.8443475989 22.9758669195 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.048976276735431 @@ 7 2 -198.702447136882597 @@ 7 3 -198.506039802779384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5784 % Double Excitation Contribution (+/-): 0.2986 % / 1.1230 % ||T1||/||T2|| : 8.3274 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 | 39 | | 0.972586 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.064992 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.027879 | | 6 5 2 7 | 9 17 1 1 | 65 105 | (-) 14937 | 0.026680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198573 Printed all double excitations greater than 0.023846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9891 % Double Excitation Contribution (+/-): 0.7538 % / 1.2571 % ||T1||/||T2|| : 6.9806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.976975 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.062563 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.058696 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.028361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2656 % Double Excitation Contribution (+/-): 0.5974 % / 1.1371 % ||T1||/||T2|| : 7.5270 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.867908 | | 5 3 | 2 1 | 40 | | -0.459858 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 14 8 1 2 | 142 23 | (-) 3288 | 0.046799 | | 4 1 6 1 | 8 20 1 2 | 89 47 | (+) 31757 | -0.048725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198258 Printed all double excitations greater than 0.026340 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7671209334 20.8744224538 2 0.7688945726 20.9226856315 3 1.0303971010 28.0385314051 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.583266468263673 @@ 8 2 -198.581492829064842 @@ 8 3 -198.319990300610129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.8744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7315 % Double Excitation Contribution : 5.2685 % ||T1||/||T2|| : 4.2404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.686118 | | 3 6 | 1 1 | 55 | | 0.686138 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.091559 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194660 Printed all double excitations greater than 0.045907 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8932 % Double Excitation Contribution : 5.1068 % ||T1||/||T2|| : 4.3107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.686515 | | 3 6 | 1 1 | 55 | | -0.686478 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.091603 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.091608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.194826 Printed all double excitations greater than 0.045196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9497 % Double Excitation Contribution : 7.0503 % ||T1||/||T2|| : 3.6309 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 | 32 | | 0.680361 | | 7 2 | 1 1 | 17 | | 0.680461 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | 2407 | 0.117836 | | 3 3 7 2 | 6 1 1 1 | 134 17 | 2422 | 0.117817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.192821 Printed all double excitations greater than 0.053105 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 70 Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 32 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7542539400 20.5242937544 2 0.7691016057 20.9283192881 3 1.0226790830 27.8285134514 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.596133461602761 @@ 8 2 -198.581285795985366 @@ 8 3 -198.327708318630300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0786 % Double Excitation Contribution (+/-): 0.7093 % / 1.2120 % ||T1||/||T2|| : 7.1447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.695605 | | 3 6 | 1 1 | 55 | | 0.695544 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.045276 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.045281 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.042111 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.042116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198069 Printed all double excitations greater than 0.027723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9147 % Double Excitation Contribution (+/-): 0.7631 % / 1.3222 % ||T1||/||T2|| : 6.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.697331 | | 3 6 | 1 1 | 55 | | 0.697366 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.046534 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.046532 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.043300 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.043299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.197904 Printed all double excitations greater than 0.028881 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0647 % Double Excitation Contribution (+/-): 1.1315 % / 1.8038 % ||T1||/||T2|| : 5.7505 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 | 32 | | 0.694073 | | 7 2 | 1 1 | 17 | | 0.694080 | +-----------------------------------------------------------------------------+ | 2 3 6 2 | 6 1 1 1 | 119 17 | (+) 2407 | 0.054955 | | 2 3 6 2 | 6 1 1 1 | 119 17 | (-) 2407 | 0.060294 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (+) 2422 | 0.054954 | | 3 3 7 2 | 6 1 1 1 | 134 17 | (-) 2422 | 0.060293 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197043 Printed all double excitations greater than 0.034266 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3503874016458610 Iter. 1: Coupled cluster CCSD energy : -199.3308807307268467 Iter. 2: Coupled cluster CCSD energy : -199.3397188867324417 Iter. 3: Coupled cluster CCSD energy : -199.3422111642689174 Iter. 4: Coupled cluster CCSD energy : -199.3423606306982094 Iter. 5: Coupled cluster CCSD energy : -199.3424048758260199 Iter. 6: Coupled cluster CCSD energy : -199.3423927860083893 Iter. 7: Coupled cluster CCSD energy : -199.3423872476181202 Iter. 8: Coupled cluster CCSD energy : -199.3423862255171741 Iter. 9: Coupled cluster CCSD energy : -199.3423853014556357 Iter. 10: Coupled cluster CCSD energy : -199.3423852017821218 Iter. 11: Coupled cluster CCSD energy : -199.3423850791062080 Iter. 12: Coupled cluster CCSD energy : -199.3423850797111356 CCSD energy converged to within 0.10D-07 is -199.342385079711 Final 2-norm of the CC vector function: 3.43053104D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7726845945 Total RSTAR energy: -199.3503874016 Total CCSD energy: -199.3423850797 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5622695169 15.3001318536 2 0.5696725364 15.5015782612 3 0.8915384055 24.2599940900 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.780115562820981 @@ 1 2 -198.772712543335501 @@ 1 3 -198.450846674210112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3558 % Double Excitation Contribution : 99.6442 % ||T1||/||T2|| : 0.0598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.019451 | | 3 3 | 1 1 | 70 | | -0.019451 | | 6 6 | 1 1 | 113 | | 0.034914 | | 7 7 | 1 1 | 128 | | -0.034914 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.587499 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.203600 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.587499 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.203600 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.303578 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.303578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.011930 Printed all double excitations greater than 0.199644 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8356 % Double Excitation Contribution : 99.1644 % ||T1||/||T2|| : 0.0918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.021014 | | 3 3 | 1 1 | 70 | | -0.021014 | | 5 5 | 1 1 | 85 | | 0.066440 | | 6 6 | 1 1 | 113 | | -0.035279 | | 7 7 | 1 1 | 128 | | -0.035279 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.579032 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.199316 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.579032 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.199316 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.315069 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.315069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.018282 Printed all double excitations greater than 0.199163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9310 % Double Excitation Contribution : 7.0690 % ||T1||/||T2|| : 3.6258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.871880 | | 5 5 | 1 1 | 85 | | 0.341733 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | 27702 | 0.064353 | | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | 0.104654 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | -0.125349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.192801 Printed all double excitations greater than 0.053175 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8296992093 22.5772639628 2 0.8712658816 23.7083506546 3 0.8718276507 23.7236371675 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.512685870418039 @@ 1 2 -198.471119198062240 @@ 1 3 -198.470557429030151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8345 % Double Excitation Contribution (+/-): 0.3835 % / 0.7820 % ||T1||/||T2|| : 9.2087 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.255843 | | 2 2 | 1 1 | 55 | | -0.450741 | | 3 3 | 1 1 | 70 | | -0.450741 | | 5 5 | 1 1 | 85 | | 0.216349 | | 6 6 | 1 1 | 113 | | 0.473590 | | 7 7 | 1 1 | 128 | | 0.473590 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | -0.022899 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.022899 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.030643 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.030643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021592 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7360 % Double Excitation Contribution (+/-): 0.2818 % / 0.9821 % ||T1||/||T2|| : 8.8383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.474842 | | 3 3 | 1 1 | 70 | | -0.474842 | | 6 6 | 1 1 | 113 | | -0.513861 | | 7 7 | 1 1 | 128 | | 0.513861 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 57 29 | (-) 28920 | 0.023418 | | 7 5 3 1 | 1 1 1 2 | 72 29 | (-) 29880 | -0.023418 | | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.027544 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.027544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022485 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6007 % Double Excitation Contribution (+/-): 0.2506 % / 1.1487 % ||T1||/||T2|| : 8.3942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.839860 | | 5 5 | 1 1 | 85 | | -0.479999 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.034840 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.039898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.198596 Printed all double excitations greater than 0.023659 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1917563135 5.2179547207 2 0.7545692820 20.5328746468 3 0.8270594689 22.5054329715 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.150628766235457 @@ 2 2 -198.587815797665286 @@ 2 3 -198.515325610856394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1645 % Double Excitation Contribution : 5.8355 % ||T1||/||T2|| : 4.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.951499 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.172911 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.056727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9519 % Double Excitation Contribution : 5.0481 % ||T1||/||T2|| : 4.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.230517 | | 5 6 | 2 1 | 82 | | 0.927300 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.046367 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.096085 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.056027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.194887 Printed all double excitations greater than 0.044936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0995 % Double Excitation Contribution : 7.9005 % ||T1||/||T2|| : 3.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.926549 | | 5 6 | 2 1 | 82 | | -0.200775 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.064424 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.065466 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.182628 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.066998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056216 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1441298489 3.9219726933 2 0.7341872230 19.9782506074 3 0.8117806225 22.0896744123 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.198255230857256 @@ 2 2 -198.608197856701167 @@ 2 3 -198.530604457240429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5965 % Double Excitation Contribution (+/-): 0.2072 % / 1.1963 % ||T1||/||T2|| : 8.3816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.969922 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.068315 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.026253 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.028656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4414 % Double Excitation Contribution (+/-): 0.3873 % / 1.1713 % ||T1||/||T2|| : 7.9473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.393985 | | 5 6 | 2 1 | 82 | | 0.884984 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.026533 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.038053 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.046567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1549 % Double Excitation Contribution (+/-): 0.7857 % / 2.0594 % ||T1||/||T2|| : 5.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.883495 | | 1 2 | 2 1 | 32 | | 0.199663 | | 5 6 | 2 1 | 82 | | -0.370369 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (+) 11388 | -0.059130 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | 0.039418 | | 6 1 1 5 | 12 15 1 1 | 12 101 | (-) 37828 | -0.094501 | | 6 1 1 5 | 13 15 1 1 | 13 101 | (-) 37829 | 0.034608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033735 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1917563135 5.2179547207 2 0.7545692820 20.5328746468 3 0.8270594689 22.5054329715 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.150628766235457 @@ 3 2 -198.587815797665314 @@ 3 3 -198.515325610856394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1645 % Double Excitation Contribution : 5.8355 % ||T1||/||T2|| : 4.0170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.951499 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.172911 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.056727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194077 Printed all double excitations greater than 0.048314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9519 % Double Excitation Contribution : 5.0481 % ||T1||/||T2|| : 4.3370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.230517 | | 5 7 | 2 1 | 90 | | 0.927300 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.046367 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.096085 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.056027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.194887 Printed all double excitations greater than 0.044936 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0995 % Double Excitation Contribution : 7.9005 % ||T1||/||T2|| : 3.4143 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.926549 | | 5 7 | 2 1 | 90 | | -0.200775 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.064424 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.065466 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.182628 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.066998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191937 Printed all double excitations greater than 0.056216 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1441298489 3.9219726933 2 0.7341872230 19.9782506074 3 0.8117806225 22.0896744123 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.198255230857285 @@ 3 2 -198.608197856701167 @@ 3 3 -198.530604457240429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5965 % Double Excitation Contribution (+/-): 0.2072 % / 1.1963 % ||T1||/||T2|| : 8.3816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.969922 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.068315 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.026253 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.028656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.023694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4414 % Double Excitation Contribution (+/-): 0.3873 % / 1.1713 % ||T1||/||T2|| : 7.9473 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.393985 | | 5 7 | 2 1 | 90 | | 0.884984 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.026533 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.038053 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.046567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198435 Printed all double excitations greater than 0.024969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1549 % Double Excitation Contribution (+/-): 0.7857 % / 2.0594 % ||T1||/||T2|| : 5.8436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.883495 | | 1 3 | 2 1 | 40 | | 0.199663 | | 5 7 | 2 1 | 90 | | -0.370369 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (+) 12524 | -0.059130 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | 0.039418 | | 1 1 7 5 | 23 24 1 1 | 112 110 | (-) 38972 | -0.094501 | | 1 1 7 5 | 24 24 1 1 | 113 110 | (-) 38973 | 0.034608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033735 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5622694681 15.3001305250 2 0.8953057947 24.3625099637 3 0.8958934949 24.3785021012 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.780115611648654 @@ 4 2 -198.447079285057129 @@ 4 3 -198.446491584801038 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1897 % Double Excitation Contribution : 99.8103 % ||T1||/||T2|| : 0.0436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.014200 | | 3 2 | 1 1 | 17 | | -0.014200 | | 6 7 | 1 1 | 70 | | -0.025493 | | 7 6 | 1 1 | 55 | | -0.025493 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.857981 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.443336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.008711 Printed all double excitations greater than 0.199810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.3625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4051 % Double Excitation Contribution : 4.5949 % ||T1||/||T2|| : 4.5567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.442701 | | 3 2 | 1 1 | 17 | | -0.442702 | | 6 7 | 1 1 | 70 | | 0.528007 | | 7 6 | 1 1 | 55 | | 0.528008 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.045013 | | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | 0.049261 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.049261 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.047697 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | -0.047697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9920 % Double Excitation Contribution : 4.0080 % ||T1||/||T2|| : 4.8939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.438122 | | 3 2 | 1 1 | 17 | | -0.438122 | | 6 7 | 1 1 | 70 | | -0.534109 | | 7 6 | 1 1 | 55 | | 0.534109 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.050385 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.050385 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.047121 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.047121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195951 Printed all double excitations greater than 0.040040 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5484047109 14.9228512905 2 0.8712638271 23.7082947482 3 0.8945516455 24.3419885206 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.793980368823611 @@ 4 2 -198.471121252585647 @@ 4 3 -198.447833434240323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.9229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7024 % Double Excitation Contribution (+/-): 0.1428 % / 99.1548 % ||T1||/||T2|| : 0.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.023680 | | 3 2 | 1 1 | 17 | | 0.023680 | | 6 7 | 1 1 | 70 | | -0.050587 | | 7 6 | 1 1 | 55 | | 0.050587 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.876731 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.396053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.016762 Printed all double excitations greater than 0.199296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7359 % Double Excitation Contribution (+/-): 0.2822 % / 0.9819 % ||T1||/||T2|| : 8.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.474855 | | 3 2 | 1 1 | 17 | | -0.474855 | | 6 7 | 1 1 | 70 | | 0.513850 | | 7 6 | 1 1 | 55 | | 0.513850 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.023413 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | -0.023413 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.027522 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.027522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022486 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5082 % Double Excitation Contribution (+/-): 0.2716 % / 1.2202 % ||T1||/||T2|| : 8.1261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.453951 | | 3 2 | 1 1 | 17 | | 0.453951 | | 6 7 | 1 1 | 70 | | 0.532566 | | 7 6 | 1 1 | 55 | | -0.532566 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.033830 | | 8 5 1 1 | 2 26 2 2 | 10 54 | (-) 43302 | -0.024660 | | 4 5 5 1 | 3 28 1 1 | 49 28 | (-) 41157 | 0.024660 | | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | -0.024618 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.024618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024428 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5666395867 15.4190475024 2 0.7810488423 21.2534201354 3 0.8540408464 23.2396336020 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.775745493006809 @@ 5 2 -198.561336237379919 @@ 5 3 -198.488344233324398 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3707 % Double Excitation Contribution : 4.6293 % ||T1||/||T2|| : 4.5389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.261533 | | 3 7 | 1 1 | 129 | | -0.261533 | | 5 1 | 1 2 | 29 | | 0.880094 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.106661 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.052181 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.052181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.195316 Printed all double excitations greater than 0.043031 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1994 % Double Excitation Contribution : 4.8006 % ||T1||/||T2|| : 4.4532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.685143 | | 3 7 | 1 1 | 129 | | -0.685143 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.084169 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | -0.084169 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.061218 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | -0.061218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1896 % Double Excitation Contribution : 5.8104 % ||T1||/||T2|| : 4.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.596413 | | 3 7 | 1 1 | 129 | | 0.596413 | | 5 1 | 1 2 | 29 | | 0.308980 | | 5 1 | 2 2 | 30 | | 0.317394 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | 4031 | 0.088483 | | 5 1 1 1 | 14 2 2 2 | 42 29 | 4046 | 0.088483 | | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.060724 | | 3 1 7 1 | 15 1 1 2 | 143 28 | 4004 | -0.049172 | | 7 6 3 6 | 14 1 1 1 | 85 113 | 16101 | 0.053353 | | 7 7 3 7 | 14 1 1 1 | 85 128 | 18246 | 0.053353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.194103 Printed all double excitations greater than 0.048210 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 2 7.41075324D-01 6.12917997D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 7.41075324D-01-6.12917997D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.29116762 2 0.74107532 3 0.74107532 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00612918 3 -0.00612918 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2911353525 7.9221959346 2 0.6124154100 16.6646710165 3 0.7420740602 20.1928623643 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.051249727189088 @@ 5 2 -198.729969669751739 @@ 5 3 -198.600311019512361 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4229 % Double Excitation Contribution (+/-): 0.1212 % / 0.4559 % ||T1||/||T2|| : 13.1254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.967918 | | 5 1 | 2 2 | 30 | | -0.222264 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003321 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.007992 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.009812 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.011622 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005552 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003557 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.007735 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003229 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003533 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004263 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.003905 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006691 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.011940 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.003961 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003622 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003622 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004326 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005283 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003340 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005283 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003340 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.009567 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009100 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003196 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003196 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010413 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003226 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003305 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003506 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005412 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004220 | | 6 1 2 1 | 5 1 1 1 | 61 1 | (-) 61 | -0.003182 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.007735 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.012069 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.005573 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003373 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.004745 | | 7 1 3 1 | 5 1 1 1 | 76 1 | (-) 76 | -0.003182 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007305 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.004754 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003158 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003893 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.004461 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.005667 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003241 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003430 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003158 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003893 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.004461 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.005667 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003241 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003430 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004517 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003430 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004183 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003989 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004166 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003074 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004517 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003430 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004183 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005213 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004096 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003421 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003138 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.004008 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004096 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003421 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003138 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.004008 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003967 | | 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003234 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005407 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.003907 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004039 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005572 | | 6 6 2 6 | 8 1 1 1 | 64 113 | (-) 16080 | 0.003072 | | 6 6 2 6 | 6 2 1 1 | 62 114 | (+) 16221 | -0.003064 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003229 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004336 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.003907 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.006482 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.009758 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.003907 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004039 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005572 | | 5 7 1 7 | 21 1 2 1 | 49 128 | (-) 18210 | 0.003072 | | 5 7 1 7 | 19 2 2 1 | 47 129 | (+) 18351 | -0.003064 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003229 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004336 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.006482 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.009758 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.003907 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.006991 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004126 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004145 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003569 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.008644 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003224 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003327 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004007 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.005147 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.003774 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004412 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006064 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003534 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.006991 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004126 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004145 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003569 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.008644 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003224 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003327 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004007 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.005147 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.003774 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004412 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006064 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199422 Printed all double excitations greater than 0.003039 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0213 % Double Excitation Contribution (+/-): 0.1377 % / 96.8411 % ||T1||/||T2|| : 0.1765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.114291 | | 3 7 | 1 1 | 129 | | -0.114291 | | 5 1 | 1 2 | 29 | | 0.036306 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.674416 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.674416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.034764 Printed all double excitations greater than 0.196956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4999 % Double Excitation Contribution (+/-): 0.4788 % / 1.0213 % ||T1||/||T2|| : 8.1032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.680393 | | 3 7 | 1 1 | 129 | | 0.680393 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.041790 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.041790 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.031359 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.025782 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.031359 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.025782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198494 Printed all double excitations greater than 0.024496 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3228578585 8.7854092315 2 0.6766202943 18.4117747927 3 0.8506670755 23.1478286269 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.019527221260887 @@ 6 2 -198.665764785403098 @@ 6 3 -198.491718004184634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3234 % Double Excitation Contribution : 10.6766 % ||T1||/||T2|| : 2.8924 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 | 31 | | 0.927097 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.262387 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.075194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189022 Printed all double excitations greater than 0.065350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0198 % Double Excitation Contribution : 4.9802 % ||T1||/||T2|| : 4.3680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.960061 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.049250 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.114698 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.046647 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.050877 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.047271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9618 % Double Excitation Contribution : 31.0382 % ||T1||/||T2|| : 1.4906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.749126 | | 5 2 | 2 1 | 32 | | -0.322422 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.502215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.166087 Printed all double excitations greater than 0.111424 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2944354610 8.0119964549 2 0.6612006411 17.9921846838 3 0.8004888186 21.7824087987 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.047949618689699 @@ 6 2 -198.681184438648359 @@ 6 3 -198.541896261110338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9432 % Double Excitation Contribution (+/-): 0.1808 % / 1.8759 % ||T1||/||T2|| : 6.9007 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 | 31 | | 0.967647 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.101969 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.034746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3661 % Double Excitation Contribution (+/-): 0.4602 % / 1.1738 % ||T1||/||T2|| : 7.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.971479 | +-----------------------------------------------------------------------------+ | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.057679 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.044713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.7858 % Double Excitation Contribution (+/-): 2.2060 % / 54.0082 % ||T1||/||T2|| : 0.8826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.566621 | | 5 2 | 1 1 | 31 | | 0.241211 | | 5 2 | 2 1 | 32 | | -0.186939 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.682360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.132342 Printed all double excitations greater than 0.149952 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3228578585 8.7854092315 2 0.6766202943 18.4117747927 3 0.8506670755 23.1478286269 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.019527221260887 @@ 7 2 -198.665764785403098 @@ 7 3 -198.491718004184634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7854 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3234 % Double Excitation Contribution : 10.6766 % ||T1||/||T2|| : 2.8924 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 | 39 | | 0.927097 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.262387 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.075194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189022 Printed all double excitations greater than 0.065350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0198 % Double Excitation Contribution : 4.9802 % ||T1||/||T2|| : 4.3680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.960061 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.049250 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.114698 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.046647 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.050877 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.047271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.194956 Printed all double excitations greater than 0.044633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.9618 % Double Excitation Contribution : 31.0382 % ||T1||/||T2|| : 1.4906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.749126 | | 5 3 | 2 1 | 40 | | -0.322422 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.502215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.166087 Printed all double excitations greater than 0.111424 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2944354610 8.0119964549 2 0.6612006411 17.9921846838 3 0.8004888186 21.7824087987 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.047949618689699 @@ 7 2 -198.681184438648359 @@ 7 3 -198.541896261110367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9432 % Double Excitation Contribution (+/-): 0.1808 % / 1.8759 % ||T1||/||T2|| : 6.9007 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 | 39 | | 0.967647 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.101969 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.034746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.028683 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3661 % Double Excitation Contribution (+/-): 0.4602 % / 1.1738 % ||T1||/||T2|| : 7.7590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.971479 | +-----------------------------------------------------------------------------+ | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.057679 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.044713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025565 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.7858 % Double Excitation Contribution (+/-): 2.2060 % / 54.0082 % ||T1||/||T2|| : 0.8826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.566621 | | 5 3 | 1 1 | 39 | | 0.241211 | | 5 3 | 2 1 | 40 | | -0.186939 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.682360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.132342 Printed all double excitations greater than 0.149952 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6073602362 16.5271127407 2 0.7810475037 21.2533837103 3 0.7838231584 21.3289131152 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.735024843524400 @@ 8 2 -198.561337575978030 @@ 8 3 -198.558561921336832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4851 % Double Excitation Contribution : 99.5149 % ||T1||/||T2|| : 0.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.046292 | | 3 6 | 1 1 | 55 | | 0.046292 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683705 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.013929 Printed all double excitations greater than 0.199514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1994 % Double Excitation Contribution : 4.8006 % ||T1||/||T2|| : 4.4531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.685144 | | 3 6 | 1 1 | 55 | | 0.685143 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | 0.084169 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.084169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043821 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2004 % Double Excitation Contribution : 4.7996 % ||T1||/||T2|| : 4.4537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.684718 | | 3 6 | 1 1 | 55 | | -0.684718 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.084374 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.084374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195141 Printed all double excitations greater than 0.043816 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6102048942 16.6045198223 2 0.7669229215 20.8690342753 3 0.7826030606 21.2957125646 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.732180185534105 @@ 8 2 -198.575462158249820 @@ 8 3 -198.559782019158945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2016 % Double Excitation Contribution (+/-): 0.1412 % / 97.6572 % ||T1||/||T2|| : 0.1500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.099960 | | 3 6 | 1 1 | 55 | | -0.099960 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.677409 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.677409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.029675 Printed all double excitations greater than 0.197786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3906 % Double Excitation Contribution (+/-): 0.4278 % / 1.1816 % ||T1||/||T2|| : 7.8189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.692416 | | 3 6 | 1 1 | 55 | | 0.692416 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.042512 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.042512 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032284 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.032284 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3277 % Double Excitation Contribution (+/-): 0.4556 % / 1.2167 % ||T1||/||T2|| : 7.6679 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.695826 | | 3 6 | 1 1 | 55 | | 0.695826 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.042860 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | -0.042860 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.032365 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | 0.032365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025864 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 142 Number of t2 amplitudes : 54733 Total number of amplitudes in ccsd : 54875 Iter. 1: Coupled cluster RSTAR energy : -199.3423850797111356 Iter. 1: Coupled cluster CC3 energy : -199.3634969444605929 Iter. 2: Coupled cluster CC3 energy : -199.3621534547804686 Iter. 3: Coupled cluster CC3 energy : -199.3631996605427616 Iter. 4: Coupled cluster CC3 energy : -199.3632997431393505 Iter. 5: Coupled cluster CC3 energy : -199.3632818215600082 Iter. 6: Coupled cluster CC3 energy : -199.3632785206010283 Iter. 7: Coupled cluster CC3 energy : -199.3632816647307493 Iter. 8: Coupled cluster CC3 energy : -199.3632790904094350 Iter. 9: Coupled cluster CC3 energy : -199.3632795794559911 Iter. 10: Coupled cluster CC3 energy : -199.3632793748762992 Iter. 11: Coupled cluster CC3 energy : -199.3632794873208240 Iter. 12: Coupled cluster CC3 energy : -199.3632794902327987 CC3 energy converged to within 0.10D-07 is -199.363279490233 Final 2-norm of the CC vector function: 3.50864149D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7726845945 Total RSTAR energy: -199.3423850797 Total CC3 energy: -199.3632794902 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54875 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.891538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3914470632 10.6518164350 2 0.4058800074 11.0445568251 3 0.8194852193 22.2993271561 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.971832427016153 @@ 1 2 -198.957399482809791 @@ 1 3 -198.543794270957363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1468 % Double Excitation Contribution : 99.8532 % ||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 | 55 | | 0.010993 | | 3 3 | 1 1 | 70 | | -0.010993 | | 6 6 | 1 1 | 113 | | 0.021567 | | 6 6 | 2 1 | 114 | | 0.008441 | | 7 7 | 1 1 | 128 | | -0.021567 | | 7 7 | 2 1 | 129 | | -0.008441 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.609949 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.208161 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.609949 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.208161 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.257308 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.257308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.007662 Printed all double excitations greater than 0.199853 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.0446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4208 % Double Excitation Contribution : 99.5792 % ||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 | 55 | | -0.013106 | | 3 3 | 1 1 | 70 | | -0.013106 | | 5 5 | 1 1 | 85 | | 0.049937 | | 6 6 | 1 1 | 113 | | -0.021862 | | 7 7 | 1 1 | 128 | | -0.021862 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.593960 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.203190 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.593960 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.203190 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.287230 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.287230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.012973 Printed all double excitations greater than 0.199579 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9884 % Double Excitation Contribution : 63.0116 % ||T1||/||T2|| : 0.7662 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.568725 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.528033 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.200545 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.320729 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.320729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9210 Printed all single excitations greater than 0.121636 Printed all double excitations greater than 0.158760 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= 0.819485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393833 10.716732 2 0.408060 11.103890 3 0.821822 22.362901 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= 0.821822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.393760 10.714762 2 0.407993 11.102067 3 0.821747 22.360871 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.541532567545090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1489 % Double Excitation Contribution : 99.8511 % ||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 | 55 | | 0.011105 | | 3 3 | 1 1 | 70 | | -0.011105 | | 6 6 | 1 1 | 113 | | 0.021755 | | 6 6 | 2 1 | 114 | | 0.008451 | | 7 7 | 1 1 | 128 | | -0.021755 | | 7 7 | 2 1 | 129 | | -0.008451 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.609086 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.208587 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.609086 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.208587 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.258822 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.258822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.007719 Printed all double excitations greater than 0.199851 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.1021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4230 % Double Excitation Contribution : 99.5770 % ||T1||/||T2|| : 0.0652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.013200 | | 3 3 | 1 1 | 70 | | -0.013200 | | 5 5 | 1 1 | 85 | | 0.049950 | | 6 6 | 1 1 | 113 | | -0.022035 | | 7 7 | 1 1 | 128 | | -0.022035 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.593320 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.203564 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.593320 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.203564 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.288190 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.288190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.013007 Printed all double excitations greater than 0.199577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7507 % Double Excitation Contribution : 62.2493 % ||T1||/||T2|| : 0.7787 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 85 | | -0.573615 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 29 29 | 27730 | -0.528976 | | 5 5 1 1 | 2 1 2 2 | 30 29 | 27759 | 0.202137 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.314769 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.314769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9208 Printed all single excitations greater than 0.122883 Printed all double excitations greater than 0.157796 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= 0.407993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405934 11.046037 2 0.419223 11.407633 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= 0.419223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405631 11.037784 2 0.418943 11.400009 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= 0.418943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405638 11.037981 2 0.418949 11.400192 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 -198.944330136972695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1597 % Double Excitation Contribution : 99.8403 % ||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 | 55 | | 0.011676 | | 3 3 | 1 1 | 70 | | -0.011676 | | 6 6 | 1 1 | 113 | | 0.022632 | | 6 6 | 2 1 | 114 | | 0.008501 | | 7 7 | 1 1 | 128 | | -0.022632 | | 7 7 | 2 1 | 129 | | -0.008501 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.605176 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.210310 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.605176 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.210310 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.265659 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.265659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.007992 Printed all double excitations greater than 0.199840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4354 % Double Excitation Contribution : 99.5646 % ||T1||/||T2|| : 0.0661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | -0.013711 | | 3 3 | 1 1 | 70 | | -0.013711 | | 5 5 | 1 1 | 85 | | 0.050133 | | 6 6 | 1 1 | 113 | | -0.022862 | | 7 7 | 1 1 | 128 | | -0.022862 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | -0.590349 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | 0.205147 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.590349 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.205147 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | 0.292658 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.292658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.013198 Printed all double excitations greater than 0.199564 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405996 11.047724 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405987 11.047474 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 -198.957292284127931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1600 % Double Excitation Contribution : 99.8400 % ||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 | 55 | | 0.011683 | | 3 3 | 1 1 | 70 | | -0.011683 | | 6 6 | 1 1 | 113 | | 0.022660 | | 6 6 | 2 1 | 114 | | 0.008502 | | 7 7 | 1 1 | 128 | | -0.022660 | | 7 7 | 2 1 | 129 | | -0.008502 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 81 81 | 13474 | 0.605074 | | 5 5 6 6 | 2 1 1 1 | 82 81 | 13555 | -0.210370 | | 5 5 7 7 | 1 1 1 1 | 89 89 | 20944 | -0.605074 | | 5 5 7 7 | 2 1 1 1 | 90 89 | 21033 | 0.210370 | | 5 5 2 2 | 1 1 1 1 | 31 31 | 38087 | -0.265824 | | 5 5 3 3 | 1 1 1 1 | 39 39 | 45157 | 0.265824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.008000 Printed all double excitations greater than 0.199840 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 109608 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.871828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8303746743 22.5956443014 2 0.8677106452 23.6116077507 3 0.8713163957 23.7097252124 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.532904815904885 @@ 1 2 -198.495568844991482 @@ 1 3 -198.491963094512414 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3128 % Double Excitation Contribution (+/-): 0.5153 % / 1.1719 % ||T1||/||T2|| : 7.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.264000 | | 2 2 | 1 1 | 55 | | -0.454475 | | 3 3 | 1 1 | 70 | | -0.454475 | | 5 5 | 1 1 | 85 | | 0.232747 | | 6 6 | 1 1 | 113 | | 0.461198 | | 7 7 | 1 1 | 128 | | 0.461198 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041305 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8575 % Double Excitation Contribution (+/-): 0.3619 % / 1.7806 % ||T1||/||T2|| : 6.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.823516 | | 5 5 | 1 1 | 85 | | -0.502155 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.033719 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.033719 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.041798 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.047243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1749 % Double Excitation Contribution (+/-): 0.3649 % / 1.4602 % ||T1||/||T2|| : 7.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.487919 | | 3 3 | 1 1 | 70 | | -0.487919 | | 6 6 | 1 1 | 113 | | -0.498575 | | 7 7 | 1 1 | 128 | | 0.498575 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.038482 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.038482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027019 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= 0.871316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830373 22.595610 2 0.867711 23.611608 3 0.871315 23.709685 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 -198.491964557885836 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3128 % Double Excitation Contribution (+/-): 0.5153 % / 1.1719 % ||T1||/||T2|| : 7.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.263997 | | 2 2 | 1 1 | 55 | | -0.454475 | | 3 3 | 1 1 | 70 | | -0.454475 | | 5 5 | 1 1 | 85 | | 0.232749 | | 6 6 | 1 1 | 113 | | 0.461198 | | 7 7 | 1 1 | 128 | | 0.461198 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041305 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8575 % Double Excitation Contribution (+/-): 0.3619 % / 1.7806 % ||T1||/||T2|| : 6.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.823517 | | 5 5 | 1 1 | 85 | | -0.502155 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.033719 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.033719 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.041798 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.047243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1749 % Double Excitation Contribution (+/-): 0.3649 % / 1.4602 % ||T1||/||T2|| : 7.3342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 55 | | 0.487919 | | 3 3 | 1 1 | 70 | | -0.487919 | | 6 6 | 1 1 | 113 | | -0.498575 | | 7 7 | 1 1 | 128 | | 0.498575 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | -0.038482 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.038482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198166 Printed all double excitations greater than 0.027019 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= 0.867711 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830365 22.595372 2 0.867711 23.611613 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 -198.495568634712583 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3128 % Double Excitation Contribution (+/-): 0.5153 % / 1.1719 % ||T1||/||T2|| : 7.6335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.263981 | | 2 2 | 1 1 | 55 | | -0.454476 | | 3 3 | 1 1 | 70 | | -0.454476 | | 5 5 | 1 1 | 85 | | 0.232759 | | 6 6 | 1 1 | 113 | | 0.461199 | | 7 7 | 1 1 | 128 | | 0.461199 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041305 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8575 % Double Excitation Contribution (+/-): 0.3619 % / 1.7805 % ||T1||/||T2|| : 6.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.823523 | | 5 5 | 1 1 | 85 | | -0.502149 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 81 31 | (-) 13424 | 0.033719 | | 5 1 7 3 | 1 1 1 1 | 89 39 | (-) 20894 | 0.033719 | | 5 5 1 1 | 1 1 2 1 | 29 1 | (-) 27702 | -0.041797 | | 5 5 1 1 | 2 1 2 2 | 30 29 | (-) 27759 | 0.047243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029274 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.830365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.830352 22.595019 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 -198.532927792172529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.5950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3210 % Double Excitation Contribution (+/-): 0.5134 % / 1.1656 % ||T1||/||T2|| : 7.6524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 28 | | 0.263633 | | 2 2 | 1 1 | 55 | | -0.454527 | | 3 3 | 1 1 | 70 | | -0.454527 | | 5 5 | 1 1 | 85 | | 0.232405 | | 6 6 | 1 1 | 113 | | 0.461379 | | 7 7 | 1 1 | 128 | | 0.461379 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 2 | 114 29 | (-) 33765 | 0.041165 | | 3 5 7 1 | 1 1 1 2 | 129 29 | (-) 35580 | 0.041165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025915 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.827059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1878160878 5.1107357253 2 0.7520418472 20.4640996459 3 0.8194315376 22.2978664037 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.175463402455847 @@ 2 2 -198.611237643039544 @@ 2 3 -198.543847952620155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0452 % Double Excitation Contribution : 7.9548 % ||T1||/||T2|| : 3.4016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.940401 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.214298 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.066806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191880 Printed all double excitations greater than 0.056409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6130 % Double Excitation Contribution : 7.3870 % ||T1||/||T2|| : 3.5408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.208346 | | 5 6 | 2 1 | 82 | | 0.919566 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066270 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.116995 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.065306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0337 % Double Excitation Contribution : 12.9663 % ||T1||/||T2|| : 2.5908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.912152 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.098164 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.078191 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.252136 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.186584 Printed all double excitations greater than 0.072018 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= 0.819432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187836 5.111264 2 0.752044 20.464157 3 0.819434 22.297936 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 -198.543845388126471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0481 % Double Excitation Contribution : 7.9519 % ||T1||/||T2|| : 3.4023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.940418 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.214254 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.066797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191883 Printed all double excitations greater than 0.056398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6192 % Double Excitation Contribution : 7.3808 % ||T1||/||T2|| : 3.5424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.208380 | | 5 6 | 2 1 | 82 | | 0.919597 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.066240 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.116942 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.065290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0475 % Double Excitation Contribution : 12.9525 % ||T1||/||T2|| : 2.5924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.912210 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | 11388 | 0.098118 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | -0.078146 | | 6 1 1 5 | 12 15 1 1 | 12 101 | 37828 | 0.251966 | | 6 1 1 5 | 13 15 1 1 | 13 101 | 37829 | -0.083250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.186599 Printed all double excitations greater than 0.071979 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= 0.752044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187988 5.115413 2 0.752040 20.464038 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.611239925997552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0821 % Double Excitation Contribution : 7.9179 % ||T1||/||T2|| : 3.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.940612 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.213639 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.066682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191919 Printed all double excitations greater than 0.056278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6848 % Double Excitation Contribution : 7.3152 % ||T1||/||T2|| : 3.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.208432 | | 5 6 | 2 1 | 82 | | 0.919945 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 25 15 1 1 | 105 99 | 11473 | -0.065688 | | 5 5 2 1 | 24 11 1 2 | 54 39 | 30678 | 0.116645 | | 5 5 2 1 | 25 11 1 2 | 55 39 | 30679 | -0.065142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054093 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189171 5.147598 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189169 5.147544 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 -199.174110712360203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3165 % Double Excitation Contribution : 7.6835 % ||T1||/||T2|| : 3.4663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.941944 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | 30535 | 0.209418 | | 6 5 1 1 | 13 10 2 2 | 28 38 | 30536 | -0.065823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192163 Printed all double excitations greater than 0.055438 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.811781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1424710527 3.8768345547 2 0.7320257839 19.9194348584 3 0.7902164485 21.5028833890 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.220808437501120 @@ 2 2 -198.631253706290806 @@ 2 3 -198.573063041737043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1606 % Double Excitation Contribution (+/-): 0.2371 % / 1.6023 % ||T1||/||T2|| : 7.3052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.967342 | | 5 6 | 2 1 | 82 | | -0.199316 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.084971 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030720 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6237 % Double Excitation Contribution (+/-): 0.5676 % / 1.8087 % ||T1||/||T2|| : 6.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.385868 | | 5 6 | 2 1 | 82 | | 0.881572 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.042045 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047528 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2434 % Double Excitation Contribution (+/-): 4.5662 % / 79.1904 % ||T1||/||T2|| : 0.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.170380 | | 1 2 | 2 1 | 32 | | 0.205060 | | 1 2 | 6 1 | 36 | | -0.090415 | | 2 1 | 1 2 | 16 | | -0.092533 | | 5 6 | 1 1 | 81 | | 0.183357 | | 5 6 | 2 1 | 82 | | -0.180983 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.837899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.080606 Printed all double excitations greater than 0.183037 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= 0.790216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142513 3.877984 2 0.732025 19.919409 3 0.790860 21.520403 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= 0.790860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142513 3.877979 2 0.732027 19.919476 3 0.790843 21.519941 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.572436168449798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1629 % Double Excitation Contribution (+/-): 0.2370 % / 1.6002 % ||T1||/||T2|| : 7.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.967361 | | 5 6 | 2 1 | 82 | | -0.199283 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.084891 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030706 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6306 % Double Excitation Contribution (+/-): 0.5660 % / 1.8034 % ||T1||/||T2|| : 6.4191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.385848 | | 5 6 | 2 1 | 82 | | 0.881650 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.041965 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047446 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7499 % Double Excitation Contribution (+/-): 4.5457 % / 78.7044 % ||T1||/||T2|| : 0.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.181517 | | 1 2 | 2 1 | 32 | | 0.207101 | | 1 2 | 6 1 | 36 | | -0.090234 | | 2 1 | 1 2 | 16 | | -0.092881 | | 5 6 | 1 1 | 81 | | 0.182227 | | 5 6 | 2 1 | 82 | | -0.182476 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | 0.835218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.081853 Printed all double excitations greater than 0.182483 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= 0.732027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142621 3.880922 2 0.732038 19.919774 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.631241260041747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1691 % Double Excitation Contribution (+/-): 0.2365 % / 1.5944 % ||T1||/||T2|| : 7.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.967413 | | 5 6 | 2 1 | 82 | | -0.199187 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.084688 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030666 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.033177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6501 % Double Excitation Contribution (+/-): 0.5617 % / 1.7882 % ||T1||/||T2|| : 6.4463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 31 | | 0.385873 | | 5 6 | 2 1 | 82 | | 0.881817 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 5 15 2 1 | 20 99 | (-) 11388 | 0.041585 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (+) 30678 | 0.047253 | | 5 5 2 1 | 24 11 1 2 | 54 39 | (-) 30678 | -0.060107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030659 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143654 3.909031 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143654 3.909027 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 -199.219625380958547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2224 % Double Excitation Contribution (+/-): 0.2329 % / 1.5448 % ||T1||/||T2|| : 7.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 81 | | 0.967839 | | 5 6 | 2 1 | 82 | | -0.198448 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 10 2 2 | 27 38 | (-) 30535 | -0.082856 | | 6 5 1 1 | 13 10 2 2 | 28 38 | (-) 30536 | 0.030276 | | 4 5 7 1 | 4 10 1 2 | 112 38 | (-) 30620 | -0.032478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026666 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.827059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1878160878 5.1107357253 2 0.7520418472 20.4640996459 3 0.8194315376 22.2978664037 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.175463402455847 @@ 3 2 -198.611237643039544 @@ 3 3 -198.543847952620126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0452 % Double Excitation Contribution : 7.9548 % ||T1||/||T2|| : 3.4016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.940401 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.214298 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.066806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191880 Printed all double excitations greater than 0.056409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6130 % Double Excitation Contribution : 7.3870 % ||T1||/||T2|| : 3.5408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.208346 | | 5 7 | 2 1 | 90 | | 0.919566 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066270 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.116995 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.065306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054358 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0337 % Double Excitation Contribution : 12.9663 % ||T1||/||T2|| : 2.5908 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.912152 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.098164 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.078191 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.252136 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.083278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.186584 Printed all double excitations greater than 0.072018 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= 0.819432 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187836 5.111264 2 0.752044 20.464157 3 0.819434 22.297936 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 -198.543845388126471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0481 % Double Excitation Contribution : 7.9519 % ||T1||/||T2|| : 3.4023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.940418 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.214254 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.066797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.191883 Printed all double excitations greater than 0.056398 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6192 % Double Excitation Contribution : 7.3808 % ||T1||/||T2|| : 3.5424 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.208380 | | 5 7 | 2 1 | 90 | | 0.919597 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.066240 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.116942 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.065290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192478 Printed all double excitations greater than 0.054335 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0475 % Double Excitation Contribution : 12.9525 % ||T1||/||T2|| : 2.5924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.912210 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | 12524 | 0.098118 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | -0.078146 | | 1 1 7 5 | 23 24 1 1 | 112 110 | 38972 | 0.251966 | | 1 1 7 5 | 24 24 1 1 | 113 110 | 38973 | -0.083250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.186599 Printed all double excitations greater than 0.071979 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= 0.752044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187988 5.115413 2 0.752040 20.464038 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.611239925997552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0821 % Double Excitation Contribution : 7.9179 % ||T1||/||T2|| : 3.4102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.940612 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.213639 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.066682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.191919 Printed all double excitations greater than 0.056278 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.4640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6848 % Double Excitation Contribution : 7.3152 % ||T1||/||T2|| : 3.5595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.208432 | | 5 7 | 2 1 | 90 | | 0.919945 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 8 25 1 1 | 96 109 | 12624 | -0.065688 | | 8 5 2 1 | 8 21 1 2 | 38 49 | 31822 | 0.116645 | | 5 5 3 1 | 1 21 1 2 | 39 49 | 31823 | -0.065142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.192546 Printed all double excitations greater than 0.054093 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189171 5.147598 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189171 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189169 5.147544 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 -199.174110712360203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3165 % Double Excitation Contribution : 7.6835 % ||T1||/||T2|| : 3.4663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.941944 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | 31679 | 0.209418 | | 7 5 1 1 | 12 20 1 2 | 12 48 | 31680 | -0.065823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.192163 Printed all double excitations greater than 0.055438 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.811781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1424710527 3.8768345547 2 0.7320257839 19.9194348584 3 0.7902164485 21.5028833890 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.220808437501120 @@ 3 2 -198.631253706290806 @@ 3 3 -198.573063041737043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1606 % Double Excitation Contribution (+/-): 0.2371 % / 1.6023 % ||T1||/||T2|| : 7.3052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.967342 | | 5 7 | 2 1 | 90 | | -0.199316 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.084971 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030720 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198152 Printed all double excitations greater than 0.027125 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6237 % Double Excitation Contribution (+/-): 0.5676 % / 1.8087 % ||T1||/||T2|| : 6.4096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.385868 | | 5 7 | 2 1 | 90 | | 0.881572 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.042045 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047528 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.197609 Printed all double excitations greater than 0.030830 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2434 % Double Excitation Contribution (+/-): 4.5662 % / 79.1904 % ||T1||/||T2|| : 0.4404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.170380 | | 1 3 | 2 1 | 40 | | 0.205060 | | 1 3 | 6 1 | 44 | | -0.090415 | | 3 1 | 1 2 | 16 | | -0.092533 | | 5 7 | 1 1 | 89 | | 0.183357 | | 5 7 | 2 1 | 90 | | -0.180983 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.837899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9253 Printed all single excitations greater than 0.080606 Printed all double excitations greater than 0.183037 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= 0.790216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142513 3.877984 2 0.732025 19.919409 3 0.790860 21.520403 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= 0.790860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142513 3.877979 2 0.732027 19.919476 3 0.790843 21.519941 Converged root to diff. 0.000017 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.572436168449769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1629 % Double Excitation Contribution (+/-): 0.2370 % / 1.6002 % ||T1||/||T2|| : 7.3098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.967361 | | 5 7 | 2 1 | 90 | | -0.199283 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.084891 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030706 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.198154 Printed all double excitations greater than 0.027108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6306 % Double Excitation Contribution (+/-): 0.5660 % / 1.8034 % ||T1||/||T2|| : 6.4191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.385848 | | 5 7 | 2 1 | 90 | | 0.881650 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.041965 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047446 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.197616 Printed all double excitations greater than 0.030786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.7499 % Double Excitation Contribution (+/-): 4.5457 % / 78.7044 % ||T1||/||T2|| : 0.4486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.181517 | | 1 3 | 2 1 | 40 | | 0.207101 | | 1 3 | 6 1 | 44 | | -0.090234 | | 3 1 | 1 2 | 16 | | -0.092881 | | 5 7 | 1 1 | 89 | | 0.182227 | | 5 7 | 2 1 | 90 | | -0.182476 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | 0.835218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.081853 Printed all double excitations greater than 0.182483 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= 0.732027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.142621 3.880922 2 0.732038 19.919774 Converged root to diff. -0.000011 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.631241260041747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1691 % Double Excitation Contribution (+/-): 0.2365 % / 1.5944 % ||T1||/||T2|| : 7.3225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.967413 | | 5 7 | 2 1 | 90 | | -0.199187 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.084688 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030666 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.033177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198161 Printed all double excitations greater than 0.027062 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6501 % Double Excitation Contribution (+/-): 0.5617 % / 1.7882 % ||T1||/||T2|| : 6.4463 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 39 | | 0.385873 | | 5 7 | 2 1 | 90 | | 0.881817 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 24 24 1 1 | 112 108 | (-) 12524 | 0.041585 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (+) 31822 | 0.047253 | | 8 5 2 1 | 8 21 1 2 | 38 49 | (-) 31822 | -0.060107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.197636 Printed all double excitations greater than 0.030659 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.142621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143654 3.909031 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.143654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.143654 3.909027 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 -199.219625380958547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2224 % Double Excitation Contribution (+/-): 0.2329 % / 1.5448 % ||T1||/||T2|| : 7.4333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 89 | | 0.967839 | | 5 7 | 2 1 | 90 | | -0.198448 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 11 20 1 2 | 11 48 | (-) 31679 | -0.082856 | | 7 5 1 1 | 12 20 1 2 | 12 48 | (-) 31680 | 0.030276 | | 1 5 7 1 | 22 20 1 2 | 111 48 | (-) 31779 | -0.032478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198214 Printed all double excitations greater than 0.026666 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.895893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3913005910 10.6478307243 2 0.8455331870 23.0081284135 3 0.8960619922 24.3830871457 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.971978899193857 @@ 4 2 -198.517746303241466 @@ 4 3 -198.467217498032909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0781 % Double Excitation Contribution : 99.9219 % ||T1||/||T2|| : 0.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.008018 | | 3 2 | 1 1 | 17 | | -0.008018 | | 6 7 | 1 1 | 70 | | -0.015735 | | 6 7 | 2 1 | 71 | | -0.006159 | | 7 6 | 1 1 | 55 | | -0.015735 | | 7 6 | 2 1 | 56 | | -0.006159 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.890368 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.375425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.005590 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4379 % Double Excitation Contribution : 95.5621 % ||T1||/||T2|| : 0.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.127404 | | 3 2 | 1 1 | 17 | | -0.127404 | | 6 7 | 1 1 | 70 | | 0.075005 | | 7 6 | 1 1 | 55 | | 0.075005 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.364316 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.042133 Printed all double excitations greater than 0.195512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9325 % Double Excitation Contribution : 6.0675 % ||T1||/||T2|| : 3.9346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.452396 | | 3 2 | 1 1 | 17 | | -0.452396 | | 6 7 | 1 1 | 70 | | -0.512097 | | 7 6 | 1 1 | 55 | | 0.512097 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.057138 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057138 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.068090 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.068090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049265 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= 0.896062 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.391295 10.647676 2 0.845523 23.007843 3 0.896062 24.383092 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 -198.467217312202962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0781 % Double Excitation Contribution : 99.9219 % ||T1||/||T2|| : 0.0280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.008017 | | 3 2 | 1 1 | 17 | | -0.008017 | | 6 7 | 1 1 | 70 | | -0.015736 | | 6 7 | 2 1 | 71 | | -0.006160 | | 7 6 | 1 1 | 55 | | -0.015736 | | 7 6 | 2 1 | 56 | | -0.006160 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.890370 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.375420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.005590 Printed all double excitations greater than 0.199922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.4379 % Double Excitation Contribution : 95.5621 % ||T1||/||T2|| : 0.2155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.127404 | | 3 2 | 1 1 | 17 | | -0.127404 | | 6 7 | 1 1 | 70 | | 0.075004 | | 7 6 | 1 1 | 55 | | 0.075004 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.364311 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.866549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.042133 Printed all double excitations greater than 0.195512 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.3831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9325 % Double Excitation Contribution : 6.0675 % ||T1||/||T2|| : 3.9346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | 0.452396 | | 3 2 | 1 1 | 17 | | -0.452396 | | 6 7 | 1 1 | 70 | | -0.512097 | | 7 6 | 1 1 | 55 | | 0.512097 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 2 26 2 2 | 10 54 | 43302 | -0.057138 | | 4 5 5 1 | 3 28 1 1 | 49 28 | 41157 | 0.057138 | | 7 1 2 5 | 7 7 1 1 | 23 93 | 46591 | -0.068090 | | 3 2 6 6 | 14 5 1 1 | 68 118 | 48736 | 0.068090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049265 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= 0.845523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392981 10.693549 2 0.848631 23.092420 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= 0.848631 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392878 10.690763 2 0.848443 23.087314 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= 0.848443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.392885 10.690932 2 0.848454 23.087619 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.514825070320484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0789 % Double Excitation Contribution : 99.9211 % ||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 | 32 | | -0.008080 | | 3 2 | 1 1 | 17 | | -0.008080 | | 6 7 | 1 1 | 70 | | -0.015828 | | 6 7 | 2 1 | 71 | | -0.006166 | | 7 6 | 1 1 | 55 | | -0.015828 | | 7 6 | 2 1 | 56 | | -0.006166 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.889608 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.376945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.005619 Printed all double excitations greater than 0.199921 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0186 % Double Excitation Contribution : 94.9814 % ||T1||/||T2|| : 0.2299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.134640 | | 3 2 | 1 1 | 17 | | -0.134640 | | 6 7 | 1 1 | 70 | | 0.081304 | | 7 6 | 1 1 | 55 | | 0.081304 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | 0.363898 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.862937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.044804 Printed all double excitations greater than 0.194917 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.392885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.406335 11.056939 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.406335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405977 11.047200 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.405977 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.405987 11.047460 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 -198.957292783589281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.0475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0854 % Double Excitation Contribution : 99.9146 % ||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 | 32 | | -0.008540 | | 3 2 | 1 1 | 17 | | -0.008540 | | 6 7 | 1 1 | 70 | | -0.016548 | | 6 7 | 2 1 | 71 | | -0.006211 | | 7 6 | 1 1 | 55 | | -0.016548 | | 7 6 | 2 1 | 56 | | -0.006211 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | 10289 | -0.883867 | | 8 5 2 2 | 1 9 1 1 | 31 39 | 29823 | 0.388331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.005843 Printed all double excitations greater than 0.199915 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.894552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3695979677 10.0572723016 2 0.7746221211 21.0785401535 3 0.8713318389 23.7101454417 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.993681522559370 @@ 4 2 -198.588657369181561 @@ 4 3 -198.491947651369571 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2824 % Double Excitation Contribution (+/-): 0.1319 % / 99.5857 % ||T1||/||T2|| : 0.0532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.013156 | | 3 2 | 1 1 | 17 | | 0.013156 | | 6 7 | 1 1 | 70 | | -0.030430 | | 6 7 | 2 1 | 71 | | -0.012545 | | 7 6 | 1 1 | 55 | | 0.030430 | | 7 6 | 2 1 | 56 | | 0.012545 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.917262 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.299396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.010629 Printed all double excitations greater than 0.199717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3694 % Double Excitation Contribution (+/-): 0.1339 % / 96.4967 % ||T1||/||T2|| : 0.1867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.118783 | | 3 2 | 1 1 | 17 | | 0.118783 | | 6 7 | 1 1 | 70 | | 0.045483 | | 7 6 | 1 1 | 55 | | -0.045483 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.295418 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.900124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.036712 Printed all double excitations greater than 0.196602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1700 % Double Excitation Contribution (+/-): 0.3655 % / 1.4645 % ||T1||/||T2|| : 7.3243 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.487985 | | 3 2 | 1 1 | 17 | | -0.487985 | | 6 7 | 1 1 | 70 | | 0.498486 | | 7 6 | 1 1 | 55 | | 0.498486 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.038562 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.038562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198162 Printed all double excitations greater than 0.027055 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= 0.871332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.370481 10.081289 2 0.776096 21.118643 3 0.871314 23.709665 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 -198.491965290004202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2840 % Double Excitation Contribution (+/-): 0.1318 % / 99.5842 % ||T1||/||T2|| : 0.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.013202 | | 3 2 | 1 1 | 17 | | 0.013202 | | 6 7 | 1 1 | 70 | | -0.030531 | | 6 7 | 2 1 | 71 | | -0.012551 | | 7 6 | 1 1 | 55 | | 0.030531 | | 7 6 | 2 1 | 56 | | 0.012551 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.916826 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.300507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.010658 Printed all double excitations greater than 0.199716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4681 % Double Excitation Contribution (+/-): 0.1338 % / 96.3981 % ||T1||/||T2|| : 0.1895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.120392 | | 3 2 | 1 1 | 17 | | 0.120392 | | 6 7 | 1 1 | 70 | | 0.046577 | | 7 6 | 1 1 | 55 | | -0.046577 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.296081 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.899204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.037246 Printed all double excitations greater than 0.196501 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1729 % Double Excitation Contribution (+/-): 0.3649 % / 1.4622 % ||T1||/||T2|| : 7.3302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.488001 | | 3 2 | 1 1 | 17 | | -0.488001 | | 6 7 | 1 1 | 70 | | 0.498487 | | 7 6 | 1 1 | 55 | | 0.498487 | +-----------------------------------------------------------------------------+ | 7 1 2 5 | 7 7 1 1 | 23 93 | (-) 46591 | 0.038525 | | 3 2 6 6 | 14 5 1 1 | 68 118 | (-) 48736 | 0.038525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198164 Printed all double excitations greater than 0.027034 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= 0.776096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373976 10.176407 2 0.781910 21.276863 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= 0.781910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373768 10.170746 2 0.781566 21.267497 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= 0.781566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.373780 10.171081 2 0.781586 21.268031 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 -198.581693725901829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2897 % Double Excitation Contribution (+/-): 0.1315 % / 99.5788 % ||T1||/||T2|| : 0.0539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.013390 | | 3 2 | 1 1 | 17 | | 0.013390 | | 6 7 | 1 1 | 70 | | -0.030899 | | 6 7 | 2 1 | 71 | | -0.012579 | | 7 6 | 1 1 | 55 | | 0.030899 | | 7 6 | 2 1 | 56 | | 0.012579 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.915211 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.304557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.010766 Printed all double excitations greater than 0.199710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.2680 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.8674 % Double Excitation Contribution (+/-): 0.1340 % / 95.9986 % ||T1||/||T2|| : 0.2006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.126550 | | 3 2 | 1 1 | 17 | | 0.126550 | | 6 7 | 1 1 | 70 | | 0.051139 | | 7 6 | 1 1 | 55 | | -0.051139 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | -0.298400 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.895643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.039332 Printed all double excitations greater than 0.196094 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.373780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386906 10.528241 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386523 10.517830 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386523 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386534 10.518133 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 -198.976745190272226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3123 % Double Excitation Contribution (+/-): 0.1304 % / 99.5573 % ||T1||/||T2|| : 0.0560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 32 | | -0.014094 | | 3 2 | 1 1 | 17 | | 0.014094 | | 6 7 | 1 1 | 70 | | -0.032302 | | 6 7 | 2 1 | 71 | | -0.012684 | | 7 6 | 1 1 | 55 | | 0.032302 | | 7 6 | 2 1 | 56 | | 0.012684 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 81 89 | (-) 10289 | 0.909367 | | 8 5 2 2 | 1 9 1 1 | 31 39 | (-) 29823 | -0.318898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.011177 Printed all double excitations greater than 0.199687 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 54417 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.854041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5559902091 15.1292631961 2 0.7734519860 21.0466991601 3 0.7902269740 21.5031698026 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.807289281158830 @@ 5 2 -198.589827504190936 @@ 5 3 -198.573052516233588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0237 % Double Excitation Contribution : 5.9763 % ||T1||/||T2|| : 3.9665 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.226402 | | 3 7 | 1 1 | 129 | | -0.226402 | | 5 1 | 1 2 | 29 | | 0.894732 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117303 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.079917 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.079917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.193932 Printed all double excitations greater than 0.048893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.9525 % Double Excitation Contribution : 45.0475 % ||T1||/||T2|| : 1.1045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.519174 | | 3 7 | 1 1 | 129 | | -0.519174 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.433779 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.433779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.148260 Printed all double excitations greater than 0.134235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.7850 % Double Excitation Contribution : 50.2150 % ||T1||/||T2|| : 0.9957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.496758 | | 3 7 | 1 1 | 129 | | -0.496758 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.466955 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.466955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.141117 Printed all double excitations greater than 0.141725 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= 0.790227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556430 15.141218 2 0.775182 21.093772 3 0.792848 21.574494 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= 0.792848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556413 15.140772 2 0.775123 21.092169 3 0.792732 21.571334 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= 0.792732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556414 15.140791 2 0.775126 21.092238 3 0.792737 21.571472 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 -198.570542440905200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0526 % Double Excitation Contribution : 5.9474 % ||T1||/||T2|| : 3.9767 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.227387 | | 3 7 | 1 1 | 129 | | -0.227387 | | 5 1 | 1 2 | 29 | | 0.894340 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117284 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.079154 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.079154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193961 Printed all double excitations greater than 0.048775 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.8537 % Double Excitation Contribution : 34.1463 % ||T1||/||T2|| : 1.3887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.568719 | | 3 7 | 1 1 | 129 | | -0.568719 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.366651 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.366651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.162301 Printed all double excitations greater than 0.116870 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.4699 % Double Excitation Contribution : 61.5301 % ||T1||/||T2|| : 0.7907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.436920 | | 3 7 | 1 1 | 129 | | -0.436920 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.523159 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | -0.523159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.124048 Printed all double excitations greater than 0.156882 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= 0.775126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556531 15.143970 2 0.775506 21.102587 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= 0.775506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.556528 15.143906 2 0.775500 21.102424 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.587779668368938 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1439 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0590 % Double Excitation Contribution : 5.9410 % ||T1||/||T2|| : 3.9790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.227595 | | 3 7 | 1 1 | 129 | | -0.227595 | | 5 1 | 1 2 | 29 | | 0.894255 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117287 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.078982 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.078982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9641 Printed all single excitations greater than 0.193968 Printed all double excitations greater than 0.048748 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4543 % Double Excitation Contribution : 31.5457 % ||T1||/||T2|| : 1.4731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.579931 | | 3 7 | 1 1 | 129 | | -0.579931 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | -0.348814 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.348814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.165474 Printed all double excitations greater than 0.112331 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.556528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557884 15.180802 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.557884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.557877 15.180605 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 -198.805402487897652 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1472 % Double Excitation Contribution : 5.8528 % ||T1||/||T2|| : 4.0107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.230546 | | 3 7 | 1 1 | 129 | | -0.230546 | | 5 1 | 1 2 | 29 | | 0.893065 | +-----------------------------------------------------------------------------+ | 6 1 2 1 | 1 2 1 2 | 57 29 | 4061 | 0.117195 | | 2 1 5 2 | 15 1 1 1 | 81 31 | 23867 | 0.076675 | | 4 1 6 3 | 8 1 1 1 | 89 39 | 38259 | 0.076675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.194059 Printed all double excitations greater than 0.048385 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 108691 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.742074 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2947122720 8.0195288640 2 0.4613975231 12.5552652738 3 0.7429038947 20.2154433091 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.068567218262388 @@ 5 2 -198.901881967162296 @@ 5 3 -198.620375595556936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3383 % Double Excitation Contribution (+/-): 0.1324 % / 0.5294 % ||T1||/||T2|| : 12.2523 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.967976 | | 5 1 | 2 2 | 30 | | -0.220998 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003393 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008750 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010773 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012256 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005721 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003627 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008268 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003490 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003710 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004937 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004056 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006961 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012735 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004283 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003536 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003536 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004454 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006071 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003452 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006071 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003452 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010377 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009790 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003351 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003351 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010859 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003347 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003421 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003541 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005555 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004347 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008268 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013838 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006131 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003477 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005148 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007831 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005076 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003752 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004000 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005120 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006464 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003402 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003614 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003752 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004000 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005120 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006464 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003402 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003614 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004777 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003487 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004262 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003927 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004194 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003314 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004777 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003487 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004262 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005562 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004113 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003422 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003276 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003912 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004113 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003422 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003276 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003912 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003918 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005537 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004187 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004122 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005551 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003283 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004004 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007071 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010551 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004187 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004122 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005551 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003283 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007071 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010551 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004004 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008156 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004309 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004555 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003777 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.010056 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003441 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003384 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004632 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010402 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005337 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004866 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006546 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003724 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008156 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004309 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004555 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003777 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.010056 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003441 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003384 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004632 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010402 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005337 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004866 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006546 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9929 % Double Excitation Contribution (+/-): 0.1179 % / 98.8892 % ||T1||/||T2|| : 0.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.048137 | | 3 7 | 1 1 | 129 | | -0.048137 | | 5 1 | 1 2 | 29 | | 0.058612 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.680211 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.680211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.019929 Printed all double excitations greater than 0.199005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1001 % Double Excitation Contribution (+/-): 0.6598 % / 1.2401 % ||T1||/||T2|| : 7.1857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.679349 | | 3 7 | 1 1 | 129 | | 0.679350 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.050470 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.050470 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.037943 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.037943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 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= 0.742904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.294711 8.019498 2 0.461377 12.554712 3 0.742907 20.215536 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.620372196739339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3383 % Double Excitation Contribution (+/-): 0.1324 % / 0.5294 % ||T1||/||T2|| : 12.2522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.967976 | | 5 1 | 2 2 | 30 | | -0.220998 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003393 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008750 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010773 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012256 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005721 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003627 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008268 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003490 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003710 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004937 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004056 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006961 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012735 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004283 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003536 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003536 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004454 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006071 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003452 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006071 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003452 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010377 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009790 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003351 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003351 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010859 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003347 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003421 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003541 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005555 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004347 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008268 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013838 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006131 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003477 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005148 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007831 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005076 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003752 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.004000 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005120 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006464 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003402 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003614 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003752 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.004000 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005120 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006464 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003402 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003614 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004777 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003487 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004262 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003927 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004194 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003314 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004777 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003487 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004262 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005562 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004113 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003422 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003276 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003912 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004113 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003422 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003276 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003912 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003918 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005537 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004187 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004122 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005551 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003283 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004004 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007071 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010551 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004187 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004122 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005551 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003283 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007071 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010551 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004004 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008156 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004309 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004555 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003777 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.010056 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003441 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003384 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004632 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010404 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005337 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004866 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006546 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003724 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008156 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004309 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004555 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003777 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.010056 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003441 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003384 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004632 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010404 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005337 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004866 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006546 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199337 Printed all double excitations greater than 0.003254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9928 % Double Excitation Contribution (+/-): 0.1179 % / 98.8892 % ||T1||/||T2|| : 0.1001 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.048131 | | 3 7 | 1 1 | 129 | | -0.048131 | | 5 1 | 1 2 | 29 | | 0.058618 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.680212 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.680212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.019928 Printed all double excitations greater than 0.199005 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1001 % Double Excitation Contribution (+/-): 0.6598 % / 1.2401 % ||T1||/||T2|| : 7.1857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | 0.679349 | | 3 7 | 1 1 | 129 | | 0.679350 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 4031 | 0.050470 | | 5 1 1 1 | 14 2 2 2 | 42 29 | (-) 4046 | 0.050470 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (+) 23802 | -0.037943 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (+) 38186 | -0.037943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9649 Printed all single excitations greater than 0.198091 Printed all double excitations greater than 0.027567 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= 0.461377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295185 8.032395 2 0.467951 12.733584 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= 0.467951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295177 8.032183 2 0.467806 12.729659 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= 0.467806 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295177 8.032188 2 0.467810 12.729745 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 -198.895469962124452 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3435 % Double Excitation Contribution (+/-): 0.1318 % / 0.5248 % ||T1||/||T2|| : 12.3012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.967992 | | 5 1 | 2 2 | 30 | | -0.220981 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003390 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008710 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010722 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012233 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005716 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003625 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008246 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003478 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003704 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004906 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004049 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006950 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012703 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004269 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003536 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003536 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004453 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.006020 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003449 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.006020 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003449 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010345 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009756 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003344 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003344 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010843 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003343 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003418 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003540 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005551 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004344 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008246 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013739 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006099 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003471 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005128 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007806 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005064 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003716 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003993 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005075 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006411 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003396 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003605 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003716 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003993 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005075 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006411 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003396 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003605 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004766 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003485 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004260 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003931 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004195 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003303 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004766 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003485 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004260 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005549 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004117 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003425 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003267 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003921 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004117 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003425 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003267 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003921 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003924 | | 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003244 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005536 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004168 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004115 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005560 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003281 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004001 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007042 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010513 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004168 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004115 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005560 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003281 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007042 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010513 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004001 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008089 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004304 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004535 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003768 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009974 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003432 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003383 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004589 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.010011 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005217 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004831 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006524 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003716 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008089 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004304 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004535 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003768 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009974 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003432 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003383 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004589 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.010011 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005217 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004831 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006524 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.003241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.7297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0133 % Double Excitation Contribution (+/-): 0.1170 % / 98.8697 % ||T1||/||T2|| : 0.1012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 114 | | -0.050013 | | 3 7 | 1 1 | 129 | | -0.050013 | | 5 1 | 1 2 | 29 | | 0.056871 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | 0.679986 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | 0.679986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.020132 Printed all double excitations greater than 0.198984 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295438 8.039286 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295438 8.039278 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 -199.067841438626573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3458 % Double Excitation Contribution (+/-): 0.1314 % / 0.5228 % ||T1||/||T2|| : 12.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 29 | | 0.967999 | | 5 1 | 2 2 | 30 | | -0.220971 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003389 | | 5 1 1 1 | 28 1 1 1 | 28 1 | (-) 28 | 0.008688 | | 5 1 1 1 | 1 1 2 1 | 29 1 | (-) 29 | 0.010692 | | 5 1 1 1 | 4 1 2 1 | 32 1 | (-) 32 | -0.012219 | | 5 1 1 1 | 10 1 2 1 | 38 1 | (-) 38 | 0.005713 | | 5 1 1 1 | 11 1 2 1 | 39 1 | (-) 39 | -0.003624 | | 5 1 1 1 | 28 1 2 1 | 56 1 | (-) 56 | 0.008229 | | 5 1 1 1 | 27 2 1 1 | 27 2 | (-) 170 | -0.003470 | | 5 1 1 1 | 3 2 2 1 | 31 2 | (-) 174 | 0.003700 | | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 4005 | -0.004888 | | 5 1 1 1 | 3 2 1 2 | 3 29 | (-) 4007 | -0.004045 | | 5 1 1 1 | 4 2 1 2 | 4 29 | (-) 4008 | -0.006944 | | 5 1 1 1 | 5 2 1 2 | 5 29 | (-) 4009 | 0.012685 | | 5 1 1 1 | 6 2 1 2 | 6 29 | (-) 4010 | 0.004260 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 4032 | 0.003534 | | 5 1 1 1 | 15 2 2 2 | 43 29 | (-) 4047 | 0.003534 | | 5 1 1 1 | 4 3 1 2 | 4 30 | (-) 4151 | -0.004452 | | 5 1 1 1 | 26 3 1 2 | 26 30 | (-) 4173 | -0.005993 | | 5 1 1 1 | 28 3 1 2 | 28 30 | (-) 4175 | 0.003447 | | 5 1 1 1 | 13 3 2 2 | 41 30 | (-) 4188 | -0.005993 | | 5 1 1 1 | 15 3 2 2 | 43 30 | (-) 4190 | 0.003447 | | 5 1 1 1 | 28 3 2 2 | 56 30 | (-) 4203 | -0.010328 | | 5 1 1 1 | 27 4 2 2 | 55 31 | (-) 4345 | -0.009737 | | 5 1 1 1 | 23 6 1 2 | 23 33 | (-) 4599 | -0.003340 | | 5 1 1 1 | 10 6 2 2 | 38 33 | (-) 4614 | -0.003340 | | 5 1 1 1 | 24 7 2 2 | 52 34 | (-) 4771 | 0.010834 | | 5 1 1 1 | 25 7 2 2 | 53 34 | (-) 4772 | -0.003341 | | 5 1 1 1 | 23 8 2 2 | 51 35 | (-) 4913 | -0.003417 | | 5 1 1 1 | 21 10 2 2 | 49 37 | (-) 5197 | 0.003539 | | 5 1 1 1 | 20 11 2 2 | 48 38 | (-) 5339 | 0.005549 | | 5 1 1 1 | 18 13 2 2 | 46 40 | (-) 5623 | 0.004342 | | 6 1 2 1 | 15 1 1 1 | 71 1 | (-) 71 | 0.008229 | | 6 1 2 1 | 1 2 1 2 | 57 29 | (-) 4061 | 0.013685 | | 6 1 2 1 | 2 2 1 2 | 58 29 | (+) 4062 | 0.006081 | | 6 1 2 1 | 5 2 1 2 | 61 29 | (+) 4065 | 0.003467 | | 6 1 2 1 | 1 3 1 2 | 57 30 | (-) 4204 | 0.005116 | | 7 1 3 1 | 14 1 1 1 | 85 1 | (-) 85 | -0.007790 | | 7 1 3 1 | 15 1 1 1 | 86 1 | (-) 86 | 0.005055 | | 7 1 3 1 | 14 2 1 2 | 85 29 | (-) 4089 | -0.003698 | | 7 1 3 1 | 15 2 1 2 | 86 29 | (-) 4090 | -0.003989 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (+) 4231 | -0.005050 | | 7 1 3 1 | 13 3 1 2 | 84 30 | (-) 4231 | 0.006381 | | 7 1 3 1 | 14 3 1 2 | 85 30 | (-) 4232 | 0.003393 | | 7 1 3 1 | 10 6 1 2 | 81 33 | (-) 4657 | 0.003599 | | 1 1 5 1 | 14 2 1 2 | 100 29 | (-) 4104 | -0.003698 | | 1 1 5 1 | 15 2 1 2 | 101 29 | (-) 4105 | -0.003989 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (+) 4246 | -0.005050 | | 1 1 5 1 | 13 3 1 2 | 99 30 | (-) 4246 | 0.006381 | | 1 1 5 1 | 14 3 1 2 | 100 30 | (-) 4247 | 0.003393 | | 1 1 5 1 | 10 6 1 2 | 96 33 | (-) 4672 | 0.003599 | | 2 1 6 1 | 1 1 1 1 | 114 1 | (-) 114 | -0.004762 | | 2 1 6 1 | 2 1 1 1 | 115 1 | (-) 115 | -0.003485 | | 2 1 6 1 | 5 1 1 1 | 118 1 | (-) 118 | -0.004260 | | 2 1 6 1 | 8 1 1 2 | 121 28 | (+) 3982 | 0.003935 | | 2 1 6 1 | 9 1 1 2 | 122 28 | (+) 3983 | 0.004196 | | 2 1 6 1 | 2 2 1 2 | 115 29 | (-) 4119 | 0.003296 | | 3 1 7 1 | 1 1 1 1 | 129 1 | (-) 129 | -0.004762 | | 3 1 7 1 | 2 1 1 1 | 130 1 | (-) 130 | -0.003485 | | 3 1 7 1 | 5 1 1 1 | 133 1 | (-) 133 | -0.004260 | | 3 1 7 1 | 15 1 1 2 | 143 28 | (-) 4004 | 0.005540 | | 5 2 1 2 | 27 5 1 1 | 27 59 | (-) 8321 | 0.004118 | | 5 2 1 2 | 24 8 1 1 | 24 62 | (-) 8747 | 0.003425 | | 2 2 6 2 | 3 2 1 1 | 116 56 | (-) 7981 | 0.003261 | | 2 2 6 2 | 7 2 1 1 | 120 56 | (-) 7985 | -0.003926 | | 5 3 1 3 | 12 5 1 1 | 12 74 | (-) 10451 | 0.004118 | | 5 3 1 3 | 9 8 1 1 | 9 77 | (-) 10877 | 0.003425 | | 1 3 5 3 | 15 2 1 1 | 101 71 | (-) 10111 | 0.003261 | | 1 3 5 3 | 19 2 1 1 | 105 71 | (-) 10115 | -0.003926 | | 1 5 5 5 | 4 2 1 1 | 90 86 | (-) 12245 | -0.003927 | | 1 5 5 5 | 1 5 1 1 | 87 89 | (-) 12671 | -0.003244 | | 3 5 7 5 | 14 2 1 1 | 142 86 | (-) 12297 | -0.005534 | | 6 6 2 6 | 3 1 1 1 | 59 113 | (-) 16075 | -0.004156 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (+) 16079 | 0.004111 | | 6 6 2 6 | 7 1 1 1 | 63 113 | (-) 16079 | 0.005566 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (+) 16363 | -0.003281 | | 6 6 2 6 | 5 3 1 1 | 61 115 | (-) 16363 | -0.004377 | | 1 6 5 6 | 23 7 1 1 | 109 119 | (-) 16983 | 0.004000 | | 2 6 6 6 | 2 1 1 1 | 115 113 | (-) 16131 | 0.007024 | | 2 6 6 6 | 1 2 1 1 | 114 114 | (-) 16273 | -0.010493 | | 5 7 1 7 | 16 1 2 1 | 44 128 | (-) 18205 | -0.004156 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (+) 18209 | 0.004111 | | 5 7 1 7 | 20 1 2 1 | 48 128 | (-) 18209 | 0.005566 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (+) 18493 | -0.003281 | | 5 7 1 7 | 18 3 2 1 | 46 130 | (-) 18493 | -0.004377 | | 1 7 5 7 | 14 1 1 1 | 100 128 | (-) 18261 | 0.007024 | | 1 7 5 7 | 13 2 1 1 | 99 129 | (-) 18403 | -0.010493 | | 1 7 5 7 | 8 7 1 1 | 94 134 | (-) 19113 | 0.004000 | | 2 2 5 1 | 15 1 1 2 | 81 16 | (-) 22127 | -0.008053 | | 2 2 5 1 | 15 3 1 2 | 81 18 | (-) 22359 | 0.004301 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (+) 23788 | 0.004525 | | 6 1 1 2 | 2 1 1 1 | 2 31 | (-) 23788 | 0.003763 | | 6 1 1 2 | 1 1 2 1 | 16 31 | (-) 23802 | -0.009929 | | 6 1 1 2 | 3 1 2 1 | 18 31 | (-) 23804 | 0.003428 | | 6 1 1 2 | 4 1 2 1 | 19 31 | (-) 23805 | 0.003382 | | 6 1 1 2 | 1 2 2 1 | 16 32 | (+) 23918 | -0.004566 | | 2 1 5 2 | 15 1 1 1 | 81 31 | (-) 23867 | -0.009938 | | 1 1 6 2 | 1 1 1 1 | 82 31 | (-) 23868 | 0.005174 | | 2 6 5 5 | 15 2 1 1 | 81 67 | (+) 28043 | -0.004812 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (+) 28159 | 0.006510 | | 2 6 5 5 | 15 3 1 1 | 81 68 | (-) 28159 | -0.003709 | | 4 3 6 1 | 8 1 1 2 | 89 16 | (-) 35591 | -0.008053 | | 4 3 6 1 | 8 3 1 2 | 89 18 | (-) 35823 | 0.004301 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (+) 38172 | 0.004525 | | 7 1 1 3 | 2 1 1 1 | 2 39 | (-) 38172 | 0.003763 | | 7 1 1 3 | 1 1 2 1 | 16 39 | (-) 38186 | -0.009929 | | 7 1 1 3 | 3 1 2 1 | 18 39 | (-) 38188 | 0.003428 | | 7 1 1 3 | 4 1 2 1 | 19 39 | (-) 38189 | 0.003382 | | 7 1 1 3 | 1 2 2 1 | 16 40 | (+) 38302 | -0.004566 | | 4 1 6 3 | 8 1 1 1 | 89 39 | (-) 38259 | -0.009938 | | 1 1 7 3 | 1 1 1 1 | 90 39 | (-) 38260 | 0.005174 | | 4 7 6 5 | 8 2 1 1 | 89 67 | (+) 41507 | -0.004812 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (+) 41623 | 0.006510 | | 4 7 6 5 | 8 3 1 1 | 89 68 | (-) 41623 | -0.003709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.003235 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.850667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3088317242 8.4037387037 2 0.6757811689 18.3889410283 3 0.7219333288 19.6448051842 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.054447766024197 @@ 6 2 -198.687498321352251 @@ 6 3 -198.641346161424082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2320 % Double Excitation Contribution : 17.7680 % ||T1||/||T2|| : 2.1513 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 | 31 | | 0.888994 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.360604 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.093202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.181364 Printed all double excitations greater than 0.084304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0384 % Double Excitation Contribution : 6.9616 % ||T1||/||T2|| : 3.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.951152 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.056922 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.142708 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.057103 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061875 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8021 % Double Excitation Contribution : 87.1979 % ||T1||/||T2|| : 0.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.124156 | | 5 2 | 1 1 | 31 | | 0.320356 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.869750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.071560 Printed all double excitations greater than 0.186760 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= 0.721933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309377 8.418576 2 0.675634 18.384940 3 0.725730 19.748115 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= 0.725730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309362 8.418177 2 0.675637 18.385014 3 0.725622 19.745170 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= 0.725622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309363 8.418189 2 0.675637 18.385007 3 0.725625 19.745254 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 -198.637654729458063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4698 % Double Excitation Contribution : 17.5302 % ||T1||/||T2|| : 2.1690 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 | 31 | | 0.890324 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.357673 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.092818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.181626 Printed all double excitations greater than 0.083738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1310 % Double Excitation Contribution : 6.8690 % ||T1||/||T2|| : 3.6821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.951594 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.056673 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.141464 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056568 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061366 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8027 % Double Excitation Contribution : 87.1973 % ||T1||/||T2|| : 0.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 83 | | 0.127663 | | 5 2 | 1 1 | 31 | | 0.318684 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | -0.869491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.071562 Printed all double excitations greater than 0.186759 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= 0.675637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309567 8.423735 2 0.675589 18.383719 Converged root to diff. 0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.687690240044731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5584 % Double Excitation Contribution : 17.4416 % ||T1||/||T2|| : 2.1756 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 | 31 | | 0.890819 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.356567 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.092680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.181723 Printed all double excitations greater than 0.083526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1651 % Double Excitation Contribution : 6.8349 % ||T1||/||T2|| : 3.6920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.951761 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 20 9 1 2 | 106 24 | 3395 | -0.056581 | | 3 2 7 1 | 5 8 1 2 | 133 23 | 3279 | 0.141007 | | 2 5 6 6 | 13 12 1 1 | 126 92 | 13139 | 0.056370 | | 6 5 1 5 | 15 17 1 1 | 15 101 | 28203 | -0.061176 | | 2 5 5 5 | 7 16 1 1 | 73 100 | 28145 | 0.059104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193044 Printed all double excitations greater than 0.052287 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310957 8.461571 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310952 8.461445 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 -199.052327107145061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1367 % Double Excitation Contribution : 16.8633 % ||T1||/||T2|| : 2.2204 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 | 31 | | 0.894040 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | 3329 | 0.349323 | | 5 2 1 1 | 13 10 1 2 | 13 25 | 3445 | -0.091692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.182359 Printed all double excitations greater than 0.082130 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.800489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2870814200 7.8118828204 2 0.6458153365 17.5735292512 3 0.6618878172 18.0108836986 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.076198070186166 @@ 6 2 -198.717464153696824 @@ 6 3 -198.701391673002121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5648 % Double Excitation Contribution (+/-): 0.1924 % / 3.2428 % ||T1||/||T2|| : 5.3019 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 | 31 | | 0.960266 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.147715 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.044035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196535 Printed all double excitations greater than 0.037068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8396 % Double Excitation Contribution (+/-): 2.8892 % / 67.2712 % ||T1||/||T2|| : 0.6522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.270293 | | 1 6 | 2 1 | 83 | | 0.203749 | | 5 2 | 1 1 | 31 | | 0.407235 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.769015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.109251 Printed all double excitations greater than 0.167524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution (+/-): 0.7323 % / 3.1958 % ||T1||/||T2|| : 4.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.961868 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.112458 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.043934 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.071833 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.053982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039639 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= 0.661888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287483 7.822805 2 0.649936 17.685670 3 0.661933 18.012126 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.701346035548227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6220 % Double Excitation Contribution (+/-): 0.1918 % / 3.1861 % ||T1||/||T2|| : 5.3482 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 | 31 | | 0.960610 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.146053 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.043788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0037 % Double Excitation Contribution (+/-): 2.7299 % / 63.2664 % ||T1||/||T2|| : 0.7178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.350235 | | 1 6 | 2 1 | 83 | | 0.210831 | | 5 2 | 1 1 | 31 | | 0.393723 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.745376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.116625 Printed all double excitations greater than 0.162476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7042 % Double Excitation Contribution (+/-): 0.7758 % / 4.5200 % ||T1||/||T2|| : 4.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.953871 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.155672 | | 5 2 1 1 | 13 9 2 2 | 41 24 | (-) 3330 | -0.052008 | | 3 2 7 1 | 5 8 1 2 | 133 23 | (-) 3279 | 0.070966 | | 4 1 7 1 | 4 10 1 2 | 112 37 | (+) 20876 | -0.052808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046025 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= 0.649936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287517 7.823744 2 0.650270 17.694739 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= 0.650270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287517 7.823739 2 0.650262 17.694525 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.713017651112892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6265 % Double Excitation Contribution (+/-): 0.1918 % / 3.1817 % ||T1||/||T2|| : 5.3519 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 | 31 | | 0.960636 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.145919 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.043772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5358 % Double Excitation Contribution (+/-): 2.7107 % / 62.7535 % ||T1||/||T2|| : 0.7263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 82 | | 0.359274 | | 1 6 | 2 1 | 83 | | 0.211403 | | 5 2 | 1 1 | 31 | | 0.392040 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | -0.742310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.117534 Printed all double excitations greater than 0.161820 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288483 7.850031 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288484 7.850040 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 -199.074795832633868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7516 % Double Excitation Contribution (+/-): 0.1908 % / 3.0575 % ||T1||/||T2|| : 5.4575 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 | 31 | | 0.961387 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 12 9 2 2 | 40 24 | (-) 3329 | 0.142231 | | 5 2 1 1 | 13 10 1 2 | 13 25 | (-) 3445 | -0.043220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036046 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 52664 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.850667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3088317242 8.4037387037 2 0.6757811689 18.3889410283 3 0.7219333288 19.6448051842 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.054447766024197 @@ 7 2 -198.687498321352251 @@ 7 3 -198.641346161424053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2320 % Double Excitation Contribution : 17.7680 % ||T1||/||T2|| : 2.1513 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 | 39 | | 0.888994 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.360604 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.093202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.181364 Printed all double excitations greater than 0.084304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0384 % Double Excitation Contribution : 6.9616 % ||T1||/||T2|| : 3.6557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.951152 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.056922 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.142708 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.057103 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061875 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.192913 Printed all double excitations greater than 0.052770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8021 % Double Excitation Contribution : 87.1979 % ||T1||/||T2|| : 0.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.124156 | | 5 3 | 1 1 | 39 | | 0.320356 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.869750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9352 Printed all single excitations greater than 0.071560 Printed all double excitations greater than 0.186760 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= 0.721933 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309377 8.418576 2 0.675634 18.384940 3 0.725730 19.748115 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= 0.725730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309362 8.418177 2 0.675637 18.385014 3 0.725622 19.745170 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= 0.725622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309363 8.418189 2 0.675637 18.385007 3 0.725625 19.745254 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 -198.637654729458063 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4698 % Double Excitation Contribution : 17.5302 % ||T1||/||T2|| : 2.1690 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 | 39 | | 0.890324 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.357673 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.092818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.181626 Printed all double excitations greater than 0.083738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1310 % Double Excitation Contribution : 6.8690 % ||T1||/||T2|| : 3.6821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.951594 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.056673 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.141464 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056568 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061366 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193009 Printed all double excitations greater than 0.052418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.8027 % Double Excitation Contribution : 87.1973 % ||T1||/||T2|| : 0.3832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 91 | | 0.127663 | | 5 3 | 1 1 | 39 | | 0.318684 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | -0.869491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9348 Printed all single excitations greater than 0.071562 Printed all double excitations greater than 0.186759 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= 0.675637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309567 8.423735 2 0.675589 18.383719 Converged root to diff. 0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.687690240044731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5584 % Double Excitation Contribution : 17.4416 % ||T1||/||T2|| : 2.1756 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 | 39 | | 0.890819 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.356567 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.092680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.181723 Printed all double excitations greater than 0.083526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1651 % Double Excitation Contribution : 6.8349 % ||T1||/||T2|| : 3.6920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.951761 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 1 9 1 2 | 114 24 | 3403 | -0.056581 | | 3 3 7 1 | 13 8 1 2 | 141 23 | 3287 | 0.141007 | | 5 5 1 7 | 15 17 1 1 | 15 105 | 14887 | 0.056370 | | 7 5 1 5 | 6 27 1 1 | 6 111 | 39098 | -0.061176 | | 5 5 3 5 | 26 26 1 1 | 64 110 | 39040 | 0.059104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.193044 Printed all double excitations greater than 0.052287 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310957 8.461571 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.310957 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310952 8.461445 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 -199.052327107145061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1367 % Double Excitation Contribution : 16.8633 % ||T1||/||T2|| : 2.2204 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 | 39 | | 0.894040 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | 3337 | 0.349323 | | 5 3 1 1 | 21 10 1 2 | 21 25 | 3453 | -0.091692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.182359 Printed all double excitations greater than 0.082130 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 105212 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.800489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2870814200 7.8118828204 2 0.6458153365 17.5735292512 3 0.6618878172 18.0108836986 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.076198070186166 @@ 7 2 -198.717464153696795 @@ 7 3 -198.701391673002121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5648 % Double Excitation Contribution (+/-): 0.1924 % / 3.2428 % ||T1||/||T2|| : 5.3019 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 | 39 | | 0.960266 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.147715 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.044035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196535 Printed all double excitations greater than 0.037068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.8396 % Double Excitation Contribution (+/-): 2.8892 % / 67.2712 % ||T1||/||T2|| : 0.6522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.270293 | | 1 7 | 2 1 | 91 | | 0.203749 | | 5 3 | 1 1 | 39 | | 0.407235 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.769015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.109251 Printed all double excitations greater than 0.167524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0720 % Double Excitation Contribution (+/-): 0.7323 % / 3.1958 % ||T1||/||T2|| : 4.9455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.961868 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.112458 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.043934 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.071833 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.053982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.196033 Printed all double excitations greater than 0.039639 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= 0.661888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287483 7.822805 2 0.649936 17.685670 3 0.661933 18.012126 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.701346035548227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6220 % Double Excitation Contribution (+/-): 0.1918 % / 3.1861 % ||T1||/||T2|| : 5.3482 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 | 39 | | 0.960610 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.146053 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.043788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196593 Printed all double excitations greater than 0.036758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0037 % Double Excitation Contribution (+/-): 2.7299 % / 63.2664 % ||T1||/||T2|| : 0.7178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.350235 | | 1 7 | 2 1 | 91 | | 0.210831 | | 5 3 | 1 1 | 39 | | 0.393723 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.745376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.116625 Printed all double excitations greater than 0.162476 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7042 % Double Excitation Contribution (+/-): 0.7758 % / 4.5200 % ||T1||/||T2|| : 4.2288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.953871 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.155672 | | 5 3 1 1 | 21 9 2 2 | 49 24 | (-) 3338 | -0.052008 | | 3 3 7 1 | 13 8 1 2 | 141 23 | (-) 3287 | 0.070966 | | 4 1 6 1 | 7 20 1 2 | 88 47 | (+) 31756 | -0.052808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.194632 Printed all double excitations greater than 0.046025 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= 0.649936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287517 7.823744 2 0.650270 17.694739 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= 0.650270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287517 7.823739 2 0.650262 17.694525 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.713017651112892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6265 % Double Excitation Contribution (+/-): 0.1918 % / 3.1817 % ||T1||/||T2|| : 5.3519 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 | 39 | | 0.960636 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.145919 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.043772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.196598 Printed all double excitations greater than 0.036734 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5358 % Double Excitation Contribution (+/-): 2.7107 % / 62.7535 % ||T1||/||T2|| : 0.7263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 90 | | 0.359274 | | 1 7 | 2 1 | 91 | | 0.211403 | | 5 3 | 1 1 | 39 | | 0.392040 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | -0.742310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.117534 Printed all double excitations greater than 0.161820 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288483 7.850031 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288484 7.850040 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 -199.074795832633868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7516 % Double Excitation Contribution (+/-): 0.1908 % / 3.0575 % ||T1||/||T2|| : 5.4575 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 | 39 | | 0.961387 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 20 9 2 2 | 48 24 | (-) 3337 | 0.142231 | | 5 3 1 1 | 21 10 1 2 | 21 25 | (-) 3453 | -0.043220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196725 Printed all double excitations greater than 0.036046 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 50936 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.783823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4543163008 12.3625754132 2 0.7753234781 21.0976250495 3 0.7834983609 21.3200749251 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.908963189460650 @@ 8 2 -198.587956012135749 @@ 8 3 -198.579781129379256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1327 % Double Excitation Contribution : 99.8673 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.022009 | | 3 6 | 1 1 | 55 | | 0.022009 | | 6 3 | 1 1 | 32 | | -0.010087 | | 7 2 | 1 1 | 17 | | 0.010087 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683599 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.007287 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.1983 % Double Excitation Contribution : 32.8017 % ||T1||/||T2|| : 1.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.574544 | | 3 6 | 1 1 | 55 | | 0.574544 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.357532 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.357532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.163949 Printed all double excitations greater than 0.114546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6920 % Double Excitation Contribution : 6.3080 % ||T1||/||T2|| : 3.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.679383 | | 3 6 | 1 1 | 55 | | -0.679383 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.103216 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.103216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193589 Printed all double excitations greater than 0.050232 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= 0.783498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454325 12.362799 2 0.775329 21.097773 3 0.783498 21.320054 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.579781915109635 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3628 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1327 % Double Excitation Contribution : 99.8673 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.022010 | | 3 6 | 1 1 | 55 | | 0.022010 | | 6 3 | 1 1 | 32 | | -0.010087 | | 7 2 | 1 1 | 17 | | 0.010087 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683599 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.007287 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.1983 % Double Excitation Contribution : 32.8017 % ||T1||/||T2|| : 1.4313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.574544 | | 3 6 | 1 1 | 55 | | 0.574544 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.357532 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.357532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.163949 Printed all double excitations greater than 0.114546 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.3201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6920 % Double Excitation Contribution : 6.3080 % ||T1||/||T2|| : 3.8539 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.679383 | | 3 6 | 1 1 | 55 | | -0.679383 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | 2369 | -0.103216 | | 1 3 5 2 | 10 1 1 1 | 96 17 | 2384 | 0.103216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.193589 Printed all double excitations greater than 0.050232 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= 0.775329 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454531 12.368420 2 0.775502 21.102491 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= 0.775502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.454527 12.368301 2 0.775500 21.102416 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 -198.587779934503118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1329 % Double Excitation Contribution : 99.8671 % ||T1||/||T2|| : 0.0365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.022024 | | 3 6 | 1 1 | 55 | | 0.022024 | | 6 3 | 1 1 | 32 | | -0.010096 | | 7 2 | 1 1 | 17 | | 0.010096 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683596 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.007291 Printed all double excitations greater than 0.199867 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4235 % Double Excitation Contribution : 31.5765 % ||T1||/||T2|| : 1.4720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.579796 | | 3 6 | 1 1 | 55 | | 0.579796 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | -0.349031 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.349031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.165437 Printed all double excitations greater than 0.112386 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.454527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.462155 12.575873 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.462155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461984 12.571221 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.461984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.461988 12.571325 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 -198.901291767659075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1424 % Double Excitation Contribution : 99.8576 % ||T1||/||T2|| : 0.0378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.022957 | | 3 6 | 1 1 | 55 | | 0.022957 | | 6 3 | 1 1 | 32 | | -0.010307 | | 7 2 | 1 1 | 17 | | 0.010307 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | 15581 | 0.683379 | | 3 1 5 2 | 15 9 1 1 | 81 39 | 29957 | -0.683379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.007546 Printed all double excitations greater than 0.199858 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 101788 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.782603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4575895098 12.4516439613 2 0.6977328228 18.9862759166 3 0.7670140216 20.8715132352 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.905689980445175 @@ 8 2 -198.665546667449803 @@ 8 3 -198.596265468669856 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5611 % Double Excitation Contribution (+/-): 0.1242 % / 99.3147 % ||T1||/||T2|| : 0.0751 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.045875 | | 3 6 | 1 1 | 55 | | -0.045875 | | 6 3 | 1 1 | 32 | | -0.019641 | | 7 2 | 1 1 | 17 | | -0.019641 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681781 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.014981 Printed all double excitations greater than 0.199438 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5671 % Double Excitation Contribution (+/-): 0.1597 % / 95.2732 % ||T1||/||T2|| : 0.2188 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.142915 | | 3 6 | 1 1 | 55 | | -0.142915 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.663975 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.663975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.042741 Printed all double excitations greater than 0.195380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8607 % Double Excitation Contribution (+/-): 0.5938 % / 1.5456 % ||T1||/||T2|| : 6.7634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690671 | | 3 6 | 1 1 | 55 | | 0.690671 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.051966 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.051966 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.039199 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.039199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029253 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= 0.767014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.457981 12.462284 2 0.698811 19.015609 3 0.766997 20.871039 Converged root to diff. 0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.596282883095171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5632 % Double Excitation Contribution (+/-): 0.1241 % / 99.3127 % ||T1||/||T2|| : 0.0753 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.045978 | | 3 6 | 1 1 | 55 | | -0.045978 | | 6 3 | 1 1 | 32 | | -0.019658 | | 7 2 | 1 1 | 17 | | -0.019658 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681769 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.015009 Printed all double excitations greater than 0.199436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7001 % Double Excitation Contribution (+/-): 0.1597 % / 95.1403 % ||T1||/||T2|| : 0.2221 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.145105 | | 3 6 | 1 1 | 55 | | -0.145105 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.663402 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.663402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.043359 Printed all double excitations greater than 0.195243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8633 % Double Excitation Contribution (+/-): 0.5930 % / 1.5437 % ||T1||/||T2|| : 6.7677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.690686 | | 3 6 | 1 1 | 55 | | 0.690686 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 10 1 1 1 | 81 17 | (-) 2369 | 0.051931 | | 1 3 5 2 | 10 1 1 1 | 96 17 | (-) 2384 | 0.051931 | | 6 4 1 2 | 1 1 2 1 | 16 31 | (+) 15508 | -0.039170 | | 7 1 1 2 | 1 9 2 1 | 16 39 | (+) 29892 | -0.039170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029235 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= 0.698811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459663 12.508067 2 0.703395 19.140350 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= 0.703395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459552 12.505058 2 0.703095 19.132182 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= 0.703095 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459560 12.505255 2 0.703113 19.132691 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 -198.660166009326531 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5719 % Double Excitation Contribution (+/-): 0.1239 % / 99.3043 % ||T1||/||T2|| : 0.0758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.046397 | | 3 6 | 1 1 | 55 | | -0.046397 | | 6 3 | 1 1 | 32 | | -0.019763 | | 7 2 | 1 1 | 17 | | -0.019763 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681691 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.015124 Printed all double excitations greater than 0.199427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2910 % Double Excitation Contribution (+/-): 0.1619 % / 94.5471 % ||T1||/||T2|| : 0.2364 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | 0.154491 | | 3 6 | 1 1 | 55 | | -0.154491 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | -0.660898 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.660898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.046004 Printed all double excitations greater than 0.194637 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465233 12.659626 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465107 12.656192 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465109 12.656268 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 -198.898170195728142 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6018 % Double Excitation Contribution (+/-): 0.1232 % / 99.2750 % ||T1||/||T2|| : 0.0778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 70 | | -0.047839 | | 3 6 | 1 1 | 55 | | -0.047839 | | 6 3 | 1 1 | 32 | | -0.020033 | | 7 2 | 1 1 | 17 | | -0.020033 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 89 31 | (-) 15581 | 0.681464 | | 3 1 5 2 | 15 9 1 1 | 81 39 | (-) 29957 | 0.681464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.015515 Printed all double excitations greater than 0.199397 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7726845945 Total MP2 energy: -199.3426233492 Total CC2 energy: -199.3503874016 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8909965 | 24.24525 | 195551.125 | 96.08 | | ^1Ag | 2 | 0.8951857 | 24.35924 | 196470.541 | 95.17 | | ^1Ag | 3 | 0.9049253 | 24.62427 | 198608.135 | 93.31 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8307351 | 22.60545 | 182325.287 | 98.89 | | ^3Ag | 2 | 0.8688765 | 23.64333 | 190696.349 | 98.70 | | ^3Ag | 3 | 0.8762101 | 23.84289 | 192305.893 | 98.76 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1951644 | 5.31069 | 42833.633 | 95.80 | | ^1B3u | 2 | 0.7387604 | 20.10269 | 162139.155 | 94.21 | | ^1B3u | 3 | 0.8044772 | 21.89094 | 176562.336 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1475906 | 4.01614 | 32392.386 | 98.80 | | ^3B3u | 2 | 0.7240054 | 19.70119 | 158900.823 | 98.10 | | ^3B3u | 3 | 0.7878072 | 21.43732 | 172903.696 | 96.90 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1951644 | 5.31069 | 42833.633 | 95.80 | | ^1B2u | 2 | 0.7387604 | 20.10269 | 162139.155 | 94.21 | | ^1B2u | 3 | 0.8044772 | 21.89094 | 176562.336 | 92.84 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1475906 | 4.01614 | 32392.386 | 98.80 | | ^3B2u | 2 | 0.7240054 | 19.70119 | 158900.823 | 98.10 | | ^3B2u | 3 | 0.7878072 | 21.43732 | 172903.696 | 96.90 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8909724 | 24.24459 | 195545.837 | 96.00 | | ^1B1g | 2 | 0.8909963 | 24.24524 | 195551.076 | 95.71 | | ^1B1g | 3 | 0.9072089 | 24.68641 | 199109.340 | 91.85 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8688763 | 23.64333 | 190696.309 | 98.70 | | ^3B1g | 2 | 0.8913244 | 24.25417 | 195623.088 | 98.48 | | ^3B1g | 3 | 0.9060767 | 24.65560 | 198860.842 | 96.43 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5687263 | 15.47583 | 124821.000 | 96.60 | | ^1B1u | 2 | 0.7671209 | 20.87442 | 168363.564 | 94.73 | | ^1B1u | 3 | 0.8293057 | 22.56656 | 182011.554 | 93.75 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.3054810 | 8.31256 | 67045.324 | 99.49 | | ^3B1u | 2 | 0.7329096 | 19.94348 | 160855.058 | 98.31 | | ^3B1u | 3 | 0.7542497 | 20.52418 | 165538.679 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3379886 | 9.19714 | 74179.917 | 94.35 | | ^1B2g | 2 | 0.6605381 | 17.97416 | 144971.350 | 94.52 | | ^1B2g | 3 | 0.8506988 | 23.14869 | 186706.809 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3014111 | 8.20181 | 66152.095 | 98.58 | | ^3B2g | 2 | 0.6479403 | 17.63135 | 142206.449 | 97.99 | | ^3B2g | 3 | 0.8443476 | 22.97587 | 185312.876 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3379886 | 9.19714 | 74179.917 | 94.35 | | ^1B3g | 2 | 0.6605381 | 17.97416 | 144971.350 | 94.52 | | ^1B3g | 3 | 0.8506988 | 23.14869 | 186706.809 | 95.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3014111 | 8.20181 | 66152.095 | 98.58 | | ^3B3g | 2 | 0.6479403 | 17.63135 | 142206.449 | 97.99 | | ^3B3g | 3 | 0.8443476 | 22.97587 | 185312.876 | 98.27 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7671209 | 20.87442 | 168363.583 | 94.73 | | ^1Au | 2 | 0.7688946 | 20.92269 | 168752.851 | 94.89 | | ^1Au | 3 | 1.0303971 | 28.03853 | 226146.022 | 92.95 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7542539 | 20.52429 | 165539.604 | 98.08 | | ^3Au | 2 | 0.7691016 | 20.92832 | 168798.290 | 97.91 | | ^3Au | 3 | 1.0226791 | 27.82851 | 224452.113 | 97.06 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.4593909077 2 ^1Ag -198.4552017433 3 ^1Ag -198.4454621443 1 ^3Ag -198.5196522629 2 ^3Ag -198.4815108981 3 ^3Ag -198.4741772733 1 ^1B3u -199.1552230079 2 ^1B3u -198.6116270485 3 ^1B3u -198.5459101980 1 ^3B3u -199.2027968298 2 ^3B3u -198.6263819727 3 ^3B3u -198.5625801908 1 ^1B2u -199.1552230079 2 ^1B2u -198.6116270485 3 ^1B2u -198.5459101980 1 ^3B2u -199.2027968298 2 ^3B2u -198.6263819727 3 ^3B2u -198.5625801908 1 ^1B1g -198.4594150033 2 ^1B1g -198.4593911323 3 ^1B1g -198.4431784894 1 ^3B1g -198.4815110798 2 ^3B1g -198.4590630196 3 ^3B1g -198.4443107281 1 ^1B1u -198.7816610730 2 ^1B1u -198.5832665507 3 ^1B1u -198.5210817356 1 ^3B1u -199.0449064238 2 ^3B1u -198.6174778243 3 ^3B1u -198.5961376758 1 ^1B2g -199.0123988261 2 ^1B2g -198.6898493240 3 ^1B2g -198.4996885779 1 ^3B2g -199.0489762767 2 ^3B2g -198.7024471369 3 ^3B2g -198.5060398028 1 ^1B3g -199.0123988261 2 ^1B3g -198.6898493240 3 ^1B3g -198.4996885779 1 ^3B3g -199.0489762767 2 ^3B3g -198.7024471369 3 ^3B3g -198.5060398028 1 ^1Au -198.5832664683 2 ^1Au -198.5814928291 3 ^1Au -198.3199903006 1 ^3Au -198.5961334616 2 ^3Au -198.5812857960 3 ^3Au -198.3277083186 Total SCF energy: -198.7726845945 Total RSTAR energy: -199.3503874016 Total CCSD energy: -199.3423850797 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5622695 | 15.30013 | 123403.894 | 0.36 | | ^1Ag | 2 | 0.5696725 | 15.50158 | 125028.669 | 0.84 | | ^1Ag | 3 | 0.8915384 | 24.25999 | 195670.061 | 92.93 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8296992 | 22.57726 | 182097.926 | 98.83 | | ^3Ag | 2 | 0.8712659 | 23.70835 | 191220.756 | 98.74 | | ^3Ag | 3 | 0.8718277 | 23.72364 | 191344.050 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1917563 | 5.21795 | 42085.646 | 94.16 | | ^1B3u | 2 | 0.7545693 | 20.53287 | 165608.813 | 94.95 | | ^1B3u | 3 | 0.8270595 | 22.50543 | 181518.570 | 92.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1441298 | 3.92197 | 31632.845 | 98.60 | | ^3B3u | 2 | 0.7341872 | 19.97825 | 161135.469 | 98.44 | | ^3B3u | 3 | 0.8117806 | 22.08967 | 178165.251 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1917563 | 5.21795 | 42085.646 | 94.16 | | ^1B2u | 2 | 0.7545693 | 20.53287 | 165608.813 | 94.95 | | ^1B2u | 3 | 0.8270595 | 22.50543 | 181518.570 | 92.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1441298 | 3.92197 | 31632.845 | 98.60 | | ^3B2u | 2 | 0.7341872 | 19.97825 | 161135.469 | 98.44 | | ^3B2u | 3 | 0.8117806 | 22.08967 | 178165.251 | 97.15 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5622695 | 15.30013 | 123403.883 | 0.19 | | ^1B1g | 2 | 0.8953058 | 24.36251 | 196496.907 | 95.41 | | ^1B1g | 3 | 0.8958935 | 24.37850 | 196625.893 | 95.99 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5484047 | 14.92285 | 120360.921 | 0.70 | | ^3B1g | 2 | 0.8712638 | 23.70829 | 191220.306 | 98.74 | | ^3B1g | 3 | 0.8945516 | 24.34199 | 196331.391 | 98.51 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5666396 | 15.41905 | 124363.013 | 95.37 | | ^1B1u | 2 | 0.7810488 | 21.25342 | 171420.405 | 95.20 | | ^1B1u | 3 | 0.8540408 | 23.23963 | 187440.298 | 94.19 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2911354 | 7.92220 | 63896.824 | 99.42 | | ^3B1u | 2 | 0.6124154 | 16.66467 | 134409.645 | 3.02 | | ^3B1u | 3 | 0.7420741 | 20.19286 | 162866.429 | 98.50 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3228579 | 8.78541 | 70859.109 | 89.32 | | ^1B2g | 2 | 0.6766203 | 18.41177 | 148500.988 | 95.02 | | ^1B2g | 3 | 0.8506671 | 23.14783 | 186699.841 | 68.96 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2944355 | 8.01200 | 64621.114 | 97.94 | | ^3B2g | 2 | 0.6612006 | 17.99218 | 145116.766 | 98.37 | | ^3B2g | 3 | 0.8004888 | 21.78241 | 175686.987 | 43.79 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3228579 | 8.78541 | 70859.109 | 89.32 | | ^1B3g | 2 | 0.6766203 | 18.41177 | 148500.988 | 95.02 | | ^1B3g | 3 | 0.8506671 | 23.14783 | 186699.841 | 68.96 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2944355 | 8.01200 | 64621.114 | 97.94 | | ^3B3g | 2 | 0.6612006 | 17.99218 | 145116.766 | 98.37 | | ^3B3g | 3 | 0.8004888 | 21.78241 | 175686.987 | 43.79 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.6073602 | 16.52711 | 133300.163 | 0.49 | | ^1Au | 2 | 0.7810475 | 21.25338 | 171420.111 | 95.20 | | ^1Au | 3 | 0.7838232 | 21.32891 | 172029.297 | 95.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.6102049 | 16.60452 | 133924.493 | 2.20 | | ^3Au | 2 | 0.7669229 | 20.86903 | 168320.124 | 98.39 | | ^3Au | 3 | 0.7826031 | 21.29571 | 171761.517 | 98.33 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7801155628 2 ^1Ag -198.7727125433 3 ^1Ag -198.4508466742 1 ^3Ag -198.5126858704 2 ^3Ag -198.4711191981 3 ^3Ag -198.4705574290 1 ^1B3u -199.1506287662 2 ^1B3u -198.5878157977 3 ^1B3u -198.5153256109 1 ^3B3u -199.1982552309 2 ^3B3u -198.6081978567 3 ^3B3u -198.5306044572 1 ^1B2u -199.1506287662 2 ^1B2u -198.5878157977 3 ^1B2u -198.5153256109 1 ^3B2u -199.1982552309 2 ^3B2u -198.6081978567 3 ^3B2u -198.5306044572 1 ^1B1g -198.7801156116 2 ^1B1g -198.4470792851 3 ^1B1g -198.4464915848 1 ^3B1g -198.7939803688 2 ^3B1g -198.4711212526 3 ^3B1g -198.4478334342 1 ^1B1u -198.7757454930 2 ^1B1u -198.5613362374 3 ^1B1u -198.4883442333 1 ^3B1u -199.0512497272 2 ^3B1u -198.7299696698 3 ^3B1u -198.6003110195 1 ^1B2g -199.0195272213 2 ^1B2g -198.6657647854 3 ^1B2g -198.4917180042 1 ^3B2g -199.0479496187 2 ^3B2g -198.6811844386 3 ^3B2g -198.5418962611 1 ^1B3g -199.0195272213 2 ^1B3g -198.6657647854 3 ^1B3g -198.4917180042 1 ^3B3g -199.0479496187 2 ^3B3g -198.6811844386 3 ^3B3g -198.5418962611 1 ^1Au -198.7350248435 2 ^1Au -198.5613375760 3 ^1Au -198.5585619213 1 ^3Au -198.7321801855 2 ^3Au -198.5754621582 3 ^3Au -198.5597820192 Total SCF energy: -198.7726845945 Total RSTAR energy: -199.3423850797 Total CC3 energy: -199.3632794902 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4059872 | 11.04747 | 89103.892 | 0.16 | | ^1Ag | 2 | 0.4189494 | 11.40019 | 91948.754 | 0.44 | | ^1Ag | 3 | 0.8217469 | 22.36087 | 180352.601 | 37.75 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8303517 | 22.59502 | 182241.131 | 98.32 | | ^3Ag | 2 | 0.8677109 | 23.61161 | 190440.518 | 97.86 | | ^3Ag | 3 | 0.8713149 | 23.70969 | 191231.522 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1891688 | 5.14754 | 41517.747 | 92.32 | | ^1B3u | 2 | 0.7520396 | 20.46404 | 165053.605 | 92.68 | | ^1B3u | 3 | 0.8194341 | 22.29794 | 179844.996 | 87.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1436541 | 3.90903 | 31528.432 | 98.22 | | ^3B3u | 2 | 0.7320382 | 19.91977 | 160663.819 | 97.65 | | ^3B3u | 3 | 0.7908433 | 21.51994 | 173570.045 | 16.75 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1891688 | 5.14754 | 41517.747 | 92.32 | | ^1B2u | 2 | 0.7520396 | 20.46404 | 165053.605 | 92.68 | | ^1B2u | 3 | 0.8194341 | 22.29794 | 179844.996 | 87.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1436541 | 3.90903 | 31528.432 | 98.22 | | ^3B2u | 2 | 0.7320382 | 19.91977 | 160663.819 | 97.65 | | ^3B2u | 3 | 0.7908433 | 21.51994 | 173570.045 | 16.75 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4059867 | 11.04746 | 89103.782 | 0.09 | | ^1B1g | 2 | 0.8484544 | 23.08762 | 186214.219 | 5.02 | | ^1B1g | 3 | 0.8960622 | 24.38309 | 196662.914 | 93.93 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3865343 | 10.51813 | 84834.472 | 0.31 | | ^3B1g | 2 | 0.7815858 | 21.26803 | 171538.246 | 3.87 | | ^3B1g | 3 | 0.8713142 | 23.70967 | 191231.361 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5578770 | 15.18061 | 122439.848 | 94.15 | | ^1B1u | 2 | 0.7754998 | 21.10242 | 170202.536 | 68.45 | | ^1B1u | 3 | 0.7927370 | 21.57147 | 173985.670 | 38.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2954381 | 8.03928 | 64841.157 | 99.35 | | ^3B1u | 2 | 0.4678095 | 12.72974 | 102672.323 | 1.01 | | ^3B1u | 3 | 0.7429073 | 20.21554 | 163049.303 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3109524 | 8.46144 | 68246.159 | 83.14 | | ^1B2g | 2 | 0.6755893 | 18.38372 | 148274.700 | 93.17 | | ^1B2g | 3 | 0.7256248 | 19.74525 | 159256.225 | 12.80 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2884837 | 7.85004 | 63314.844 | 96.75 | | ^3B2g | 2 | 0.6502618 | 17.69452 | 142715.976 | 34.54 | | ^3B2g | 3 | 0.6619335 | 18.01213 | 145277.600 | 94.70 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3109524 | 8.46144 | 68246.159 | 83.14 | | ^1B3g | 2 | 0.6755893 | 18.38372 | 148274.700 | 93.17 | | ^1B3g | 3 | 0.7256248 | 19.74525 | 159256.225 | 12.80 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2884837 | 7.85004 | 63314.844 | 96.75 | | ^3B3g | 2 | 0.6502618 | 17.69452 | 142715.976 | 34.54 | | ^3B3g | 3 | 0.6619335 | 18.01213 | 145277.600 | 94.70 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4619877 | 12.57133 | 101394.584 | 0.14 | | ^1Au | 2 | 0.7754996 | 21.10242 | 170202.478 | 68.42 | | ^1Au | 3 | 0.7834976 | 21.32005 | 171957.840 | 93.69 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4651093 | 12.65627 | 102079.690 | 0.60 | | ^3Au | 2 | 0.7031135 | 19.13269 | 154315.571 | 5.29 | | ^3Au | 3 | 0.7669966 | 20.87104 | 168336.296 | 97.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9572922841 2 ^1Ag -198.9443301370 3 ^1Ag -198.5415325675 1 ^3Ag -198.5329277922 2 ^3Ag -198.4955686347 3 ^3Ag -198.4919645579 1 ^1B3u -199.1741107124 2 ^1B3u -198.6112399260 3 ^1B3u -198.5438453881 1 ^3B3u -199.2196253810 2 ^3B3u -198.6312412600 3 ^3B3u -198.5724361684 1 ^1B2u -199.1741107124 2 ^1B2u -198.6112399260 3 ^1B2u -198.5438453881 1 ^3B2u -199.2196253810 2 ^3B2u -198.6312412600 3 ^3B2u -198.5724361684 1 ^1B1g -198.9572927836 2 ^1B1g -198.5148250703 3 ^1B1g -198.4672173122 1 ^3B1g -198.9767451903 2 ^3B1g -198.5816937259 3 ^3B1g -198.4919652900 1 ^1B1u -198.8054024879 2 ^1B1u -198.5877796684 3 ^1B1u -198.5705424409 1 ^3B1u -199.0678414386 2 ^3B1u -198.8954699621 3 ^3B1u -198.6203721967 1 ^1B2g -199.0523271071 2 ^1B2g -198.6876902400 3 ^1B2g -198.6376547295 1 ^3B2g -199.0747958326 2 ^3B2g -198.7130176511 3 ^3B2g -198.7013460355 1 ^1B3g -199.0523271071 2 ^1B3g -198.6876902400 3 ^1B3g -198.6376547295 1 ^3B3g -199.0747958326 2 ^3B3g -198.7130176511 3 ^3B3g -198.7013460355 1 ^1Au -198.9012917677 2 ^1Au -198.5877799345 3 ^1Au -198.5797819151 1 ^3Au -198.8981701957 2 ^3Au -198.6601660093 3 ^3Au -198.5962828831 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 123174.406 30893.017 Date and time (Linux) : Thu Jan 23 04:41:02 2020 Host name : nazare085.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 hours 12 minutes 58 seconds Total wall time used in DALTON: 8 hours 34 minutes 54 seconds Date and time (Linux) : Thu Jan 23 04:41:02 2020 Host name : nazare085.cluster