************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Thu Jan 23 17:44:51 2020 Host name : nazare053.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/QZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .MAX IT 100 *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 2.800 ******************************************************************* *********** 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 1.40000000 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 1.4000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 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: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.854771 0.000000 1.000000 0.000000 IC 20.854771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24233.26 MHz ( 0.808334 cm-1) @ Nuclear repulsion energy : 28.928571428571 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 2.29 seconds Total CPU time used in HERMIT: 2.44 seconds Total wall time used in HERMIT: 0.67 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 -26.385084 -1.755111 -0.795361 Huckel EHT eigenvalues for symmetry : 2 -0.791828 Huckel EHT eigenvalues for symmetry : 3 -0.791828 Huckel EHT eigenvalues for symmetry : 5 -26.384489 -1.469612 -0.580743 Huckel EHT eigenvalues for symmetry : 6 -0.668172 Huckel EHT eigenvalues for symmetry : 7 -0.668172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 23 17:44:52 2020 Host name : nazare053.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 140 | 30 16 16 8 30 16 16 8 @ Number of basis functions 140 | 30 16 16 8 30 16 16 8 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.23 seconds WALL time used in FORMSUP is 0.23 seconds @ 1 -198.649921318 2.03D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002006 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.750990716 4.00D-01 -1.01D-01 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000614 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.756127294 7.85D-02 -5.14D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001988 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -198.756630891 2.92D-02 -5.04D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001334 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 5 -198.756673474 6.39D-03 -4.26D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001559 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.756675472 7.85D-04 -2.00D-06 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001508 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.756675513 7.57D-05 -4.13D-08 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001511 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.756675513 7.75D-06 -3.43D-10 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001511 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.756675513 8.32D-07 -5.85D-12 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.756675513401 8.32D-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 -26.43356680 -1.73337435 -0.72574347 0.45377268 0.66317637 1.44802448 1.88972610 1.99450124 2.23530662 3.95591832 4.16449620 5.07808617 5.20304920 5.29316830 6.33635170 11.19788088 11.63554008 11.69727455 11.91608751 14.23083077 14.76235753 14.89048294 14.98605903 2 B3u -0.79797809 0.55057140 1.39492952 2.07357400 4.10944733 4.43374729 5.11632188 5.36156801 11.47954168 11.84968549 14.28149575 14.83548418 15.12986102 15.17935489 31.27034136 33.78897836 3 B2u -0.79797809 0.55057140 1.39492952 2.07357400 4.10944733 4.43374729 5.11632188 5.36156801 11.47954168 11.84968549 14.28149575 14.83548418 15.12986102 15.17935489 31.27034136 33.78897836 4 B1g 1.44802448 4.16449620 5.20304920 11.69727455 11.91608751 14.89048294 14.98605903 31.19657082 5 B1u -26.43335617 -1.51430405 0.03871895 0.52672862 0.89280678 1.70884190 2.01980217 2.32868449 3.29969363 4.82590473 5.10470673 5.36578392 5.40968387 5.90094213 7.34098325 11.24762849 11.92000135 12.04120562 12.66014986 14.54479488 14.90614914 15.34896335 6 B2g -0.67867635 0.66054817 2.09478285 2.31352587 4.55018995 5.16486523 5.26119462 6.05920574 11.90932763 12.44937022 14.37033502 14.87678027 15.19023101 16.09210556 31.51274757 34.15691067 7 B3g -0.67867635 0.66054817 2.09478285 2.31352587 4.55018995 5.16486523 5.26119462 6.05920574 11.90932763 12.44937022 14.37033502 14.87678027 15.19023101 16.09210556 31.51274757 34.15691067 8 Au 1.70884190 4.82590473 5.36578392 11.92000135 12.04120562 14.90614914 15.37344873 31.36021995 E(LUMO) : 0.03871895 au (symmetry 5) - E(HOMO) : -0.67867635 au (symmetry 6) ------------------------------------------ gap : 0.71739530 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.687 0.348 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.756675513401 @ Nuclear repulsion: 28.928571428571 @ Electronic energy: -227.685246941972 @ Final gradient norm: 0.000000832258 Date and time (Linux) : Thu Jan 23 17:44:52 2020 Host name : nazare053.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 23Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0054 0.0024 0.0867 -0.0201 -0.0000 0.1084 2 F :s 0.0041 0.6558 0.1488 0.0528 -0.0340 -0.0000 0.7660 3 F :s -0.0001 0.0019 -0.0033 -0.8670 0.2363 0.0000 -1.0202 4 F :s -0.0014 0.0049 -0.0049 0.0445 0.0138 -0.0000 1.3792 5 F :s -0.0017 -0.0264 0.0880 3.1115 -0.5366 -0.0000 1.2707 6 F :pz -0.0043 -0.0702 0.6335 -0.0787 -0.2607 0.0000 -0.0733 7 F :pz 0.0021 -0.0017 -0.0096 0.1063 0.6186 0.0000 0.4741 8 F :pz 0.0027 0.0008 0.0266 -0.5354 -2.7759 -0.0000 -2.1648 9 F :pz 0.0010 0.0102 -0.0060 0.3051 1.3299 -0.0000 0.5820 10 F :dxx -0.0006 0.0014 0.0008 -0.0317 0.0067 -0.0035 -0.0321 11 F :dyy -0.0006 0.0014 0.0008 -0.0317 0.0067 0.0035 -0.0321 12 F :dzz -0.0001 0.0016 -0.0018 -0.0315 0.0081 0.0000 -0.0367 13 F :dxx 0.0013 -0.0019 0.0003 -0.0586 0.0137 -0.0276 -0.0505 14 F :dyy 0.0013 -0.0019 0.0003 -0.0586 0.0137 0.0276 -0.0505 15 F :dzz -0.0008 0.0008 -0.0031 -0.0634 0.0258 -0.0000 -0.1222 16 F :dxx 0.0001 0.0008 -0.0025 -0.5703 0.1532 -0.3543 -0.3547 17 F :dyy 0.0001 0.0008 -0.0025 -0.5703 0.1532 0.3543 -0.3547 18 F :dzz 0.0001 0.0068 -0.0214 -0.5769 0.1770 0.0000 -0.8668 19 F :fxxz -0.0001 -0.0001 0.0001 0.0032 0.0122 -0.0010 0.0074 20 F :fyyz -0.0001 -0.0001 0.0001 0.0032 0.0122 0.0010 0.0074 21 F :fzzz -0.0001 -0.0002 0.0008 0.0033 0.0113 0.0000 0.0118 22 F :fxxz -0.0001 0.0001 -0.0027 0.0576 0.2825 0.0098 0.2396 23 F :fyyz -0.0001 0.0001 -0.0027 0.0576 0.2825 -0.0098 0.2396 24 F :fzzz -0.0002 -0.0021 0.0011 0.0553 0.2889 0.0000 0.2108 25 F :g500 -0.0002 0.0002 0.0001 -0.0107 0.0030 0.0076 -0.0154 26 F :g500 -0.0003 0.0005 0.0002 -0.0214 0.0060 0.0000 -0.0308 27 F :g500 -0.0001 0.0005 -0.0000 -0.0202 0.0031 0.0069 -0.0207 28 F :g500 -0.0002 0.0002 0.0001 -0.0107 0.0030 -0.0076 -0.0154 29 F :g500 -0.0001 0.0005 -0.0000 -0.0202 0.0031 -0.0069 -0.0207 Orbital 8 9 10 11 12 13 1 F :s -0.2070 0.0015 0.0819 -0.0000 -0.3682 -0.0000 2 F :s -1.1626 0.0823 0.0702 -0.0000 -0.7985 -0.0000 3 F :s 2.0855 -0.1117 -1.4002 0.0000 4.9582 0.0000 4 F :s -2.0795 0.1878 2.3739 -0.0000 -8.0194 -0.0000 5 F :s -3.3935 -0.0403 0.6545 -0.0000 -2.5947 0.0000 6 F :pz -0.0834 -0.7429 0.3935 0.0000 0.2952 0.0000 7 F :pz 0.2482 -1.7456 -0.5719 -0.0000 -0.5805 -0.0000 8 F :pz -0.9501 7.1192 2.5558 -0.0000 3.1952 -0.0000 9 F :pz 0.3908 -0.7982 -0.3169 0.0000 -0.3415 -0.0000 10 F :dxx 0.0701 -0.0009 -0.0564 -0.0036 0.1530 0.0739 11 F :dyy 0.0701 -0.0009 -0.0564 0.0036 0.1530 -0.0739 12 F :dzz 0.0642 0.0031 0.0050 0.0000 0.1585 0.0000 13 F :dxx 0.1650 -0.0031 -0.0742 -0.0053 0.3701 0.0217 14 F :dyy 0.1650 -0.0031 -0.0742 0.0053 0.3701 -0.0217 15 F :dzz 0.1219 -0.0277 -0.1941 0.0000 0.3678 -0.0000 16 F :dxx 1.3145 -0.0538 -0.2644 -0.0255 1.3015 -0.2357 17 F :dyy 1.3145 -0.0538 -0.2644 0.0255 1.3015 0.2357 18 F :dzz 0.8855 -0.0338 -0.4928 0.0000 1.2870 -0.0000 19 F :fxxz 0.0007 -0.0285 -0.0321 0.0349 -0.0357 0.0014 20 F :fyyz 0.0007 -0.0285 -0.0321 -0.0349 -0.0357 -0.0014 21 F :fzzz 0.0035 -0.0286 -0.0139 0.0000 -0.0318 0.0000 22 F :fxxz 0.1021 -0.7630 -0.2269 -0.3535 -0.4529 -0.0299 23 F :fyyz 0.1021 -0.7630 -0.2269 0.3535 -0.4529 0.0299 24 F :fzzz 0.1005 -0.7991 -0.5162 0.0000 -0.4937 0.0000 25 F :g500 0.0222 -0.0020 -0.0290 -0.0023 0.0544 0.0479 26 F :g500 0.0444 -0.0041 -0.0580 0.0000 0.1088 -0.0000 27 F :g500 0.0480 0.0030 -0.0119 0.0027 0.1108 0.0490 28 F :g500 0.0222 -0.0020 -0.0290 0.0023 0.0544 -0.0479 29 F :g500 0.0480 0.0030 -0.0119 -0.0027 0.1108 -0.0490 30 F :g500 0.0271 0.0035 0.0201 0.0000 0.0573 0.0000 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.6900 -0.3444 -0.1584 -0.7064 0.0360 0.0000 0.5808 2 F :px -0.0059 0.4997 -0.1359 -1.6139 -0.3060 -0.0000 -1.2633 3 F :px 0.0015 -2.3748 0.6068 6.9733 1.5432 0.0000 6.8851 4 F :px -0.0173 1.0968 -0.0901 -0.6763 -0.1877 -0.0000 -0.6748 5 F :dxz -0.0013 -0.0002 -0.0093 0.0020 0.0209 -0.0000 -0.0242 6 F :dxz -0.0028 0.0027 -0.0525 0.0069 -0.0214 -0.0000 -0.0222 7 F :dxz -0.0100 0.0217 -0.6251 0.1463 -0.1619 0.0000 0.1100 8 F :fxxx 0.0002 0.0124 -0.0036 -0.0315 -0.0215 0.0140 -0.0718 9 F :fxyy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 -0.0419 -0.0718 10 F :fxzz 0.0008 0.0113 -0.0005 -0.0322 0.0257 -0.0000 -0.0747 11 F :fxxx -0.0011 0.2468 -0.0630 -0.7551 -0.0945 -0.1500 -1.0414 12 F :fxyy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 0.4500 -1.0414 13 F :fxzz 0.0029 0.2500 -0.0700 -0.7568 -0.6232 -0.0000 -0.9945 14 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 0.0009 -0.0161 15 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 -0.0028 -0.0161 16 F :g500 -0.0003 -0.0013 0.0116 -0.0011 0.0257 0.0000 -0.0114 Orbital 8 9 10 11 1 F :px 0.0769 0.4017 0.0000 5.3093 2 F :px -0.1285 -0.2895 -0.0000 -2.5272 3 F :px 0.8747 -0.1835 -0.0000 -5.8244 4 F :px -0.0970 -0.0917 -0.0000 -1.0768 5 F :dxz 0.1452 0.0290 0.0000 -0.0102 6 F :dxz 0.0595 -0.0084 -0.0000 0.1242 7 F :dxz -0.4424 0.0105 0.0000 -0.0027 8 F :fxxx -0.0120 0.0164 -0.0005 0.0573 9 F :fxyy -0.0120 0.0164 0.0016 0.0573 10 F :fxzz -0.0135 -0.0052 0.0000 0.0006 11 F :fxxx -0.1595 0.0109 -0.0014 0.5631 12 F :fxyy -0.1595 0.0109 0.0043 0.5631 13 F :fxzz -0.0770 -0.0243 0.0000 0.5808 14 F :g500 0.0889 0.1617 -0.1442 -0.0282 15 F :g500 0.0889 0.1617 0.4327 -0.0282 16 F :g500 0.0987 -0.2133 0.0000 0.0002 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.6900 -0.3444 -0.1584 -0.7064 0.0360 0.0000 0.5808 2 F :py -0.0059 0.4997 -0.1359 -1.6139 -0.3060 -0.0000 -1.2633 3 F :py 0.0015 -2.3748 0.6068 6.9733 1.5432 0.0000 6.8851 4 F :py -0.0173 1.0968 -0.0901 -0.6763 -0.1877 -0.0000 -0.6748 5 F :dyz -0.0013 -0.0002 -0.0093 0.0020 0.0209 -0.0000 -0.0242 6 F :dyz -0.0028 0.0027 -0.0525 0.0069 -0.0214 -0.0000 -0.0222 7 F :dyz -0.0100 0.0217 -0.6251 0.1463 -0.1619 0.0000 0.1100 8 F :fxxy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 -0.0419 -0.0718 9 F :fyyy 0.0002 0.0124 -0.0036 -0.0315 -0.0215 0.0140 -0.0718 10 F :fyzz 0.0008 0.0113 -0.0005 -0.0322 0.0257 -0.0000 -0.0747 11 F :fxxy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 0.4500 -1.0414 12 F :fyyy -0.0011 0.2468 -0.0630 -0.7551 -0.0945 -0.1500 -1.0414 13 F :fyzz 0.0029 0.2500 -0.0700 -0.7568 -0.6232 -0.0000 -0.9945 14 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 -0.0028 -0.0161 15 F :g500 -0.0001 -0.0006 0.0109 -0.0029 0.0166 0.0009 -0.0161 16 F :g500 -0.0003 -0.0013 0.0116 -0.0011 0.0257 0.0000 -0.0114 Orbital 8 9 10 11 1 F :py 0.0769 0.4017 0.0000 5.3093 2 F :py -0.1285 -0.2895 -0.0000 -2.5272 3 F :py 0.8747 -0.1835 -0.0000 -5.8244 4 F :py -0.0970 -0.0917 -0.0000 -1.0768 5 F :dyz 0.1452 0.0290 0.0000 -0.0102 6 F :dyz 0.0595 -0.0084 -0.0000 0.1242 7 F :dyz -0.4424 0.0105 0.0000 -0.0027 8 F :fxxy -0.0120 0.0164 0.0016 0.0573 9 F :fyyy -0.0120 0.0164 -0.0005 0.0573 10 F :fyzz -0.0135 -0.0052 0.0000 0.0006 11 F :fxxy -0.1595 0.0109 0.0043 0.5631 12 F :fyyy -0.1595 0.0109 -0.0014 0.5631 13 F :fyzz -0.0770 -0.0243 0.0000 0.5808 14 F :g500 0.0889 0.1617 0.4327 -0.0282 15 F :g500 0.0889 0.1617 -0.1442 -0.0282 16 F :g500 0.0987 -0.2133 0.0000 0.0002 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0070 0.0071 0.1478 -0.0078 -0.0000 -0.1805 0.0227 2 F :dxy 0.0553 0.0105 0.0435 0.0578 0.0000 3.9982 -0.3861 3 F :dxy 0.7086 0.0511 -0.4714 -0.0179 0.0000 0.1046 -0.0340 4 F :fxyz 0.0021 -0.0698 0.0028 0.0244 0.0000 0.0707 0.8050 5 F :fxyz -0.0195 0.7071 -0.0597 0.0238 0.0000 -0.0207 -0.3234 6 F :g500 -0.0151 0.0046 0.0958 -0.0826 -0.2041 -0.5049 0.0537 7 F :g500 -0.0151 0.0046 0.0958 -0.0826 0.2041 -0.5049 0.0537 8 F :g500 -0.0137 -0.0054 0.0981 0.4544 0.0000 -0.5133 0.0289 Orbital 8 1 F :dxy -3.7849 2 F :dxy 15.3279 3 F :dxy -0.4334 6 F :g500 -1.6349 7 F :g500 -1.6349 8 F :g500 -1.6372 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7082 -0.0042 0.0015 -0.0422 0.0876 -0.0000 -0.1236 2 F :s 0.0041 0.7073 -0.1967 -0.0285 0.1353 0.0000 -0.7370 3 F :s -0.0001 0.0098 -0.0183 0.4095 -1.0614 0.0000 1.2262 4 F :s -0.0014 -0.0001 0.0272 -0.2042 -0.9670 -0.0000 -1.6268 5 F :s -0.0015 0.0028 -0.2625 -0.6303 7.9028 -0.0000 -0.8406 6 F :pz -0.0043 0.0826 0.7048 0.3640 0.1086 0.0000 -0.5935 7 F :pz 0.0025 -0.0006 0.0403 -0.3666 -0.3332 -0.0000 -0.9247 8 F :pz 0.0020 -0.0103 -0.1986 1.8357 1.5219 -0.0000 4.3110 9 F :pz 0.0009 -0.0099 0.3655 -1.4425 -2.6439 0.0000 -0.9554 10 F :dxx -0.0006 0.0022 -0.0018 0.0158 -0.0318 -0.0030 0.0406 11 F :dyy -0.0006 0.0022 -0.0018 0.0158 -0.0318 0.0030 0.0406 12 F :dzz -0.0001 0.0006 -0.0001 0.0140 -0.0368 0.0000 0.0371 13 F :dxx 0.0013 -0.0010 -0.0017 0.0266 -0.0756 -0.0362 0.0760 14 F :dyy 0.0013 -0.0010 -0.0017 0.0266 -0.0756 0.0362 0.0760 15 F :dzz -0.0008 0.0001 0.0001 0.0319 -0.0772 -0.0000 0.1165 16 F :dxx 0.0000 0.0047 -0.0038 0.2131 -0.9287 -0.3908 0.4981 17 F :dyy 0.0000 0.0047 -0.0038 0.2131 -0.9287 0.3908 0.4981 18 F :dzz 0.0002 0.0003 0.0010 0.3008 -0.8767 -0.0000 0.9809 19 F :fxxz -0.0001 -0.0000 0.0015 -0.0113 -0.0064 0.0012 -0.0267 20 F :fyyz -0.0001 -0.0000 0.0015 -0.0113 -0.0064 -0.0012 -0.0267 21 F :fzzz -0.0001 0.0002 0.0018 -0.0092 -0.0054 0.0000 -0.0226 22 F :fxxz -0.0000 0.0004 0.0228 -0.1856 -0.1514 -0.0085 -0.4626 23 F :fyyz -0.0000 0.0004 0.0228 -0.1856 -0.1514 0.0085 -0.4626 24 F :fzzz -0.0001 0.0010 0.0237 -0.1922 -0.1501 0.0000 -0.4827 25 F :g500 -0.0002 0.0004 -0.0005 0.0059 -0.0104 0.0081 0.0175 26 F :g500 -0.0003 0.0009 -0.0009 0.0118 -0.0208 -0.0000 0.0351 27 F :g500 -0.0001 0.0006 -0.0003 0.0080 -0.0255 0.0080 0.0211 28 F :g500 -0.0002 0.0004 -0.0005 0.0059 -0.0104 -0.0081 0.0175 29 F :g500 -0.0001 0.0006 -0.0003 0.0080 -0.0255 -0.0080 0.0211 30 F :g500 0.0000 0.0001 0.0001 0.0032 -0.0141 0.0000 0.0069 Orbital 8 9 10 11 12 1 F :s 0.1951 0.0666 -0.0000 0.2357 0.0000 2 F :s 1.1153 0.3621 -0.0000 0.4598 0.0000 3 F :s -2.2265 -1.1530 0.0000 -3.3698 -0.0000 4 F :s 0.8869 1.6858 -0.0000 5.5053 -0.0000 5 F :s 8.4055 0.0959 -0.0000 1.5767 -0.0000 6 F :pz -0.1723 -0.0957 -0.0000 -0.3439 -0.0000 7 F :pz -0.4881 -2.9882 0.0000 0.7927 0.0000 8 F :pz 2.1839 11.6213 0.0000 -4.8407 -0.0000 9 F :pz -2.0901 -0.0214 0.0000 0.6051 0.0000 10 F :dxx -0.0661 -0.0306 -0.0210 -0.1179 -0.0761 11 F :dyy -0.0661 -0.0306 0.0210 -0.1179 0.0761 12 F :dzz -0.0668 -0.0123 0.0000 -0.0660 -0.0000 13 F :dxx -0.1861 -0.0493 -0.0073 -0.2515 -0.0076 14 F :dyy -0.1861 -0.0493 0.0073 -0.2515 0.0076 15 F :dzz -0.1160 -0.1705 0.0000 -0.2606 0.0000 16 F :dxx -1.7474 -0.2539 0.0374 -0.8079 0.2826 17 F :dyy -1.7474 -0.2539 -0.0374 -0.8079 -0.2826 18 F :dzz -1.1401 -1.8623 0.0000 -1.0426 0.0000 19 F :fxxz -0.0103 -0.0268 -0.0287 0.0590 0.0092 20 F :fyyz -0.0103 -0.0268 0.0287 0.0590 -0.0092 21 F :fzzz -0.0081 -0.0266 -0.0000 0.0538 -0.0000 22 F :fxxz -0.2260 -1.1681 0.3658 0.7309 -0.1277 23 F :fyyz -0.2260 -1.1681 -0.3658 0.7309 0.1277 24 F :fzzz -0.2246 -1.1854 -0.0000 0.7325 0.0000 25 F :g500 -0.0198 -0.0192 -0.0143 -0.0473 -0.0483 26 F :g500 -0.0397 -0.0384 -0.0000 -0.0946 0.0000 27 F :g500 -0.0552 -0.0081 -0.0100 -0.0582 -0.0527 28 F :g500 -0.0198 -0.0192 0.0143 -0.0473 0.0483 29 F :g500 -0.0552 -0.0081 0.0100 -0.0582 0.0527 30 F :g500 -0.0323 0.0062 0.0000 -0.0140 -0.0000 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :px 0.7445 -0.3054 -0.3689 -0.5581 0.0000 0.5157 -0.3898 2 F :px -0.0032 0.5711 -0.9690 -1.5728 -0.0000 -1.0053 1.1592 3 F :px -0.0056 -2.6458 4.1821 6.5879 0.0000 5.1794 -5.8526 4 F :px 0.0084 1.6211 -0.9340 -0.6489 0.0000 -0.5579 0.7745 5 F :dxz -0.0001 0.0024 0.0012 0.0014 0.0000 0.0874 0.1066 6 F :dxz -0.0003 0.0008 0.0920 -0.0563 0.0000 -0.0024 -0.0058 7 F :dxz 0.0020 -0.0034 0.8217 -0.5975 -0.0000 -0.2860 -0.2817 8 F :fxxx 0.0001 0.0126 -0.0177 -0.0270 0.0135 -0.0545 0.0498 9 F :fxyy 0.0001 0.0126 -0.0177 -0.0270 -0.0404 -0.0545 0.0498 10 F :fxzz 0.0008 0.0120 -0.0196 -0.0266 -0.0000 -0.0396 0.0640 11 F :fxxx 0.0003 0.2732 -0.4499 -0.7058 -0.1515 -0.7292 0.8785 12 F :fxyy 0.0003 0.2732 -0.4499 -0.7058 0.4546 -0.7292 0.8785 13 F :fxzz 0.0011 0.2715 -0.4286 -0.7274 -0.0000 -0.9596 0.6347 14 F :g500 0.0000 0.0008 -0.0179 0.0137 -0.0002 0.0593 0.0672 15 F :g500 0.0000 0.0008 -0.0179 0.0137 0.0007 0.0593 0.0672 16 F :g500 0.0001 0.0015 -0.0169 0.0109 0.0000 0.0485 0.0640 Orbital 8 9 10 11 1 F :px -0.0221 -0.0000 0.5698 5.2584 2 F :px 0.5062 0.0000 -0.2511 -2.3986 3 F :px -1.9871 -0.0000 -0.9065 -6.0769 4 F :px -0.0623 -0.0000 -0.1126 -0.9875 5 F :dxz -0.1157 0.0000 0.0264 -0.0071 6 F :dxz 0.0666 -0.0000 -0.2097 -0.0332 7 F :dxz 0.9231 0.0000 0.1588 0.0002 8 F :fxxx 0.0002 0.0023 0.0419 0.0312 9 F :fxyy 0.0002 -0.0068 0.0419 0.0312 10 F :fxzz 0.0369 -0.0000 -0.0793 0.0728 11 F :fxxx 0.3645 -0.0000 0.0995 0.5989 12 F :fxyy 0.3645 0.0001 0.0995 0.5989 13 F :fxzz -0.2794 0.0000 0.0374 0.5882 14 F :g500 -0.0685 -0.1444 -0.1446 0.0195 15 F :g500 -0.0685 0.4333 -0.1446 0.0195 16 F :g500 -0.0905 0.0000 0.2331 -0.0124 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :py 0.7445 -0.3054 -0.3689 -0.5581 0.0000 0.5157 -0.3898 2 F :py -0.0032 0.5711 -0.9690 -1.5728 -0.0000 -1.0053 1.1592 3 F :py -0.0056 -2.6458 4.1821 6.5879 0.0000 5.1794 -5.8526 4 F :py 0.0084 1.6211 -0.9340 -0.6489 0.0000 -0.5579 0.7745 5 F :dyz -0.0001 0.0024 0.0012 0.0014 0.0000 0.0874 0.1066 6 F :dyz -0.0003 0.0008 0.0920 -0.0563 0.0000 -0.0024 -0.0058 7 F :dyz 0.0020 -0.0034 0.8217 -0.5975 -0.0000 -0.2860 -0.2817 8 F :fxxy 0.0001 0.0126 -0.0177 -0.0270 -0.0404 -0.0545 0.0498 9 F :fyyy 0.0001 0.0126 -0.0177 -0.0270 0.0135 -0.0545 0.0498 10 F :fyzz 0.0008 0.0120 -0.0196 -0.0266 -0.0000 -0.0396 0.0640 11 F :fxxy 0.0003 0.2732 -0.4499 -0.7058 0.4546 -0.7292 0.8785 12 F :fyyy 0.0003 0.2732 -0.4499 -0.7058 -0.1515 -0.7292 0.8785 13 F :fyzz 0.0011 0.2715 -0.4286 -0.7274 -0.0000 -0.9596 0.6347 14 F :g500 0.0000 0.0008 -0.0179 0.0137 0.0007 0.0593 0.0672 15 F :g500 0.0000 0.0008 -0.0179 0.0137 -0.0002 0.0593 0.0672 16 F :g500 0.0001 0.0015 -0.0169 0.0109 0.0000 0.0485 0.0640 Orbital 8 9 10 11 1 F :py -0.0221 -0.0000 0.5698 5.2584 2 F :py 0.5062 0.0000 -0.2511 -2.3986 3 F :py -1.9871 -0.0000 -0.9065 -6.0769 4 F :py -0.0623 -0.0000 -0.1126 -0.9875 5 F :dyz -0.1157 0.0000 0.0264 -0.0071 6 F :dyz 0.0666 -0.0000 -0.2097 -0.0332 7 F :dyz 0.9231 0.0000 0.1588 0.0002 8 F :fxxy 0.0002 -0.0068 0.0419 0.0312 9 F :fyyy 0.0002 0.0023 0.0419 0.0312 10 F :fyzz 0.0369 -0.0000 -0.0793 0.0728 11 F :fxxy 0.3645 0.0001 0.0995 0.5989 12 F :fyyy 0.3645 -0.0000 0.0995 0.5989 13 F :fyzz -0.2794 0.0000 0.0374 0.5882 14 F :g500 -0.0685 0.4333 -0.1446 0.0195 15 F :g500 -0.0685 -0.1444 -0.1446 0.0195 16 F :g500 -0.0905 0.0000 0.2331 -0.0124 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :dxy 0.0060 -0.0420 0.1521 -0.0000 0.0027 -0.1906 0.0493 2 F :dxy 0.0723 -0.0145 0.0152 0.0000 -0.0848 3.9893 -0.8243 3 F :dxy 0.7816 0.0747 -0.5653 0.0000 0.0327 0.1264 -0.0706 4 F :fxyz -0.0024 -0.0573 -0.0184 -0.0000 -0.0510 -0.1550 -0.8109 5 F :fxyz 0.0170 0.7316 0.2554 0.0000 -0.0188 0.0604 0.3991 6 F :g500 -0.0162 -0.0286 0.0966 -0.2041 -0.0696 -0.5060 0.1132 7 F :g500 -0.0162 -0.0286 0.0966 0.2041 -0.0696 -0.5060 0.1132 8 F :g500 -0.0159 -0.0199 0.1053 0.0000 0.4718 -0.5019 0.0657 Orbital 8 1 F :dxy -3.7925 2 F :dxy 15.3447 3 F :dxy -0.4718 5 F :fxyz 0.0111 6 F :g500 -1.6349 7 F :g500 -1.6349 8 F :g500 -1.6342 Total CPU time used in SIRIUS : 0.74 seconds Total wall time used in SIRIUS : 0.36 seconds Date and time (Linux) : Thu Jan 23 17:44:52 2020 Host name : nazare053.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster MP2 energy : -199.4109874793190045 Iter. 1: Coupled cluster CC2 energy : -199.4109421031531895 Iter. 2: Coupled cluster CC2 energy : -199.4194887362484110 Iter. 3: Coupled cluster CC2 energy : -199.4213365384414942 Iter. 4: Coupled cluster CC2 energy : -199.4212350954341275 Iter. 5: Coupled cluster CC2 energy : -199.4212159005419096 Iter. 6: Coupled cluster CC2 energy : -199.4212291040174989 Iter. 7: Coupled cluster CC2 energy : -199.4212289283074142 Iter. 8: Coupled cluster CC2 energy : -199.4212288829302793 Iter. 9: Coupled cluster CC2 energy : -199.4212288689597585 Iter. 10: Coupled cluster CC2 energy : -199.4212288721653010 CC2 energy converged to within 0.10D-07 is -199.421228872165 Final 2-norm of the CC vector function: 4.51391879D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7566755134 Total MP2 energy: -199.4109874793 Total CC2 energy: -199.4212288722 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8735350099 23.7700967742 2 0.8740534677 23.7842047309 3 0.8893345053 24.2000229156 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.547693862303504 @@ 1 2 -198.547175404419818 @@ 1 3 -198.531894366838628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2797 % Double Excitation Contribution : 6.7203 % ||T1||/||T2|| : 3.7256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.680576 | | 3 3 | 1 1 | 97 | | 0.680576 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.133276 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.133276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.193163 Printed all double excitations greater than 0.051847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7842 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5602 % Double Excitation Contribution : 6.4398 % ||T1||/||T2|| : 3.8116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.699863 | | 2 2 | 1 1 | 82 | | -0.407429 | | 3 3 | 1 1 | 97 | | -0.407429 | | 5 5 | 1 2 | 140 | | 0.200599 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | 0.066250 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | -0.100910 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | -0.100910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.193453 Printed all double excitations greater than 0.050754 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0891 % Double Excitation Contribution : 6.9109 % ||T1||/||T2|| : 3.6701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.613997 | | 2 2 | 1 1 | 82 | | 0.338421 | | 3 3 | 1 1 | 97 | | 0.338421 | | 6 6 | 1 1 | 168 | | -0.382535 | | 7 7 | 1 1 | 183 | | -0.382535 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 85 57 | 49642 | -0.083886 | | 7 5 3 1 | 1 1 1 3 | 100 57 | 51022 | -0.083886 | | 2 5 6 1 | 1 1 1 3 | 169 57 | 60268 | 0.092593 | | 3 5 7 1 | 1 1 1 3 | 184 57 | 62908 | 0.092593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.192965 Printed all double excitations greater than 0.052577 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no.183 Start vector guessed from diagonal ... selected element no.168 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8205865325 22.3292954122 2 0.8538245299 23.2337473320 3 0.8556817994 23.2842862055 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.600642339708145 @@ 1 2 -198.567404342228883 @@ 1 3 -198.565547072744323 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5552 % Double Excitation Contribution (+/-): 0.5957 % / 0.8491 % ||T1||/||T2|| : 8.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.553775 | | 3 3 | 1 1 | 97 | | -0.553775 | | 5 5 | 1 2 | 140 | | -0.262490 | | 6 6 | 1 1 | 168 | | -0.364148 | | 7 7 | 1 1 | 183 | | -0.364148 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | 0.032761 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.032761 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.044841 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.044841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.198550 Printed all double excitations greater than 0.024040 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7187 % Double Excitation Contribution (+/-): 0.3500 % / 0.9312 % ||T1||/||T2|| : 8.7777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.784115 | | 5 5 | 1 2 | 140 | | -0.578186 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | -0.028430 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.033873 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.031477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198715 Printed all double excitations greater than 0.022638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9848 % Double Excitation Contribution (+/-): 0.7317 % / 1.2835 % ||T1||/||T2|| : 6.9730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.645621 | | 3 3 | 1 1 | 97 | | -0.645621 | | 6 6 | 1 1 | 168 | | 0.264209 | | 7 7 | 1 1 | 183 | | -0.264209 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.049043 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.049043 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.054422 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.054422 | | 3 2 7 6 | 1 1 1 1 | 184 169 | (-) 63020 | -0.030970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.028392 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1455539089 3.9607233375 2 0.7445130645 20.2592310469 3 0.7751148142 21.0919470171 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.275674963297206 @@ 2 2 -198.676715807683905 @@ 2 3 -198.646114057925615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9178 % Double Excitation Contribution : 5.0822 % ||T1||/||T2|| : 4.3216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.962991 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.156569 | | 5 5 2 1 | 17 6 1 3 | 62 62 | 52330 | 0.048491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8878 % Double Excitation Contribution : 7.1122 % ||T1||/||T2|| : 3.6139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 112 | | 0.953329 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.153541 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.054273 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.073410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192757 Printed all double excitations greater than 0.053337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3877 % Double Excitation Contribution : 7.6123 % ||T1||/||T2|| : 3.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.954976 | +-----------------------------------------------------------------------------+ | 2 1 5 5 | 5 11 2 2 | 101 152 | 65509 | -0.059765 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.187366 | | 1 1 6 5 | 25 10 1 2 | 136 151 | 65398 | 0.057481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192237 Printed all double excitations greater than 0.055181 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.111 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1023849665 2.7860366599 2 0.7293216836 19.8458525451 3 0.7598121590 20.6755405858 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.318843905696639 @@ 2 2 -198.691907188563732 @@ 2 3 -198.661416713169189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6154 % Double Excitation Contribution (+/-): 0.3140 % / 1.0706 % ||T1||/||T2|| : 8.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.978971 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.026457 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.065719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0175 % Double Excitation Contribution (+/-): 0.7080 % / 1.2745 % ||T1||/||T2|| : 7.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.388704 | | 5 6 | 2 1 | 112 | | 0.895992 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.060224 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.060937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0844 % Double Excitation Contribution (+/-): 1.5754 % / 2.3402 % ||T1||/||T2|| : 4.9537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.898180 | | 5 6 | 2 1 | 112 | | 0.355885 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (+) 21725 | -0.090439 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.052823 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.054576 | | 1 1 6 5 | 24 10 1 2 | 135 151 | (-) 65397 | -0.101660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039576 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1455539089 3.9607233375 2 0.7445130645 20.2592310469 3 0.7751148142 21.0919470171 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.275674963297234 @@ 3 2 -198.676715807683934 @@ 3 3 -198.646114057925644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9178 % Double Excitation Contribution : 5.0822 % ||T1||/||T2|| : 4.3216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.962991 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.156569 | | 7 5 1 1 | 10 17 3 3 | 40 73 | 53914 | 0.048491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.2592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8878 % Double Excitation Contribution : 7.1122 % ||T1||/||T2|| : 3.6139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 120 | | 0.953329 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.153541 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.054273 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.073410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.192757 Printed all double excitations greater than 0.053337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3877 % Double Excitation Contribution : 7.6123 % ||T1||/||T2|| : 3.4838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.954976 | +-----------------------------------------------------------------------------+ | 3 1 5 5 | 13 22 1 2 | 94 163 | 67108 | -0.059765 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.187366 | | 4 1 6 5 | 3 21 1 2 | 114 162 | 66982 | 0.057481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192237 Printed all double excitations greater than 0.055181 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.119 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 54 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1023849665 2.7860366599 2 0.7293216836 19.8458525451 3 0.7598121590 20.6755405858 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.318843905696667 @@ 3 2 -198.691907188563761 @@ 3 3 -198.661416713169217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6154 % Double Excitation Contribution (+/-): 0.3140 % / 1.0706 % ||T1||/||T2|| : 8.4394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.978971 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.065719 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.026457 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.198611 Printed all double excitations greater than 0.023534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0175 % Double Excitation Contribution (+/-): 0.7080 % / 1.2745 % ||T1||/||T2|| : 7.0314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.388704 | | 5 7 | 2 1 | 120 | | 0.895992 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.060224 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.060937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6755 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0844 % Double Excitation Contribution (+/-): 1.5754 % / 2.3402 % ||T1||/||T2|| : 4.9537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.898180 | | 5 7 | 2 1 | 120 | | 0.355885 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (+) 23301 | -0.090439 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.052823 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.054576 | | 4 1 6 5 | 2 21 1 2 | 113 162 | (-) 66981 | -0.101660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.196045 Printed all double excitations greater than 0.039576 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8735348115 23.7700913755 2 0.8749933949 23.8097814505 3 0.8985030103 24.4495106284 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.547694060703918 @@ 4 2 -198.546235477239520 @@ 4 3 -198.522725861816440 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.7701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7214 % Double Excitation Contribution : 7.2786 % ||T1||/||T2|| : 3.5692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.678572 | | 3 2 | 1 1 | 25 | | 0.678501 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.132871 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.132886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.192584 Printed all double excitations greater than 0.053958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8098 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2270 % Double Excitation Contribution : 6.7730 % ||T1||/||T2|| : 3.7101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.676901 | | 3 2 | 1 1 | 25 | | -0.676961 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.130045 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.130035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193108 Printed all double excitations greater than 0.052050 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2942 % Double Excitation Contribution : 6.7058 % ||T1||/||T2|| : 3.7299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 86 | | 0.681715 | | 7 6 | 1 1 | 71 | | 0.681736 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 21 2 2 | 9 49 | 67141 | 0.114192 | | 3 5 6 1 | 9 22 1 3 | 79 78 | 70111 | 0.114188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193178 Printed all double excitations greater than 0.051791 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 40 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8556815936 23.2842806044 2 0.8748568620 23.8060662012 3 0.8926783764 24.2910142759 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.565547278582386 @@ 4 2 -198.546372010143216 @@ 4 3 -198.528550495773487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9847 % Double Excitation Contribution (+/-): 0.7317 % / 1.2836 % ||T1||/||T2|| : 6.9729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.645632 | | 3 2 | 1 1 | 25 | | 0.645618 | | 6 7 | 1 1 | 86 | | 0.264207 | | 7 6 | 1 1 | 71 | | 0.264193 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.049045 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.049045 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.054425 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.054425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1381 % Double Excitation Contribution (+/-): 1.0771 % / 1.7848 % ||T1||/||T2|| : 5.8260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.691207 | | 3 2 | 1 1 | 25 | | -0.691196 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | 0.060323 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.060321 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.066450 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.066447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197117 Printed all double excitations greater than 0.033834 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.2910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3600 % Double Excitation Contribution (+/-): 1.4829 % / 2.1571 % ||T1||/||T2|| : 5.1451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.235516 | | 3 2 | 1 1 | 25 | | -0.235517 | | 6 7 | 1 1 | 86 | | 0.651302 | | 7 6 | 1 1 | 71 | | 0.651348 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | 0.043481 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | 0.043478 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (+) 67141 | 0.056424 | | 8 5 1 1 | 1 21 2 2 | 9 49 | (-) 67141 | -0.060812 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (+) 70111 | 0.056420 | | 3 5 6 1 | 9 22 1 3 | 79 78 | (-) 70111 | -0.060807 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | 0.046489 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | 0.046487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038158 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5181235989 14.0988603185 2 0.7746329902 21.0788359181 3 0.8308822409 22.6094558903 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.903105273242943 @@ 5 2 -198.646595881964544 @@ 5 3 -198.590346631266158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5647 % Double Excitation Contribution : 3.4353 % ||T1||/||T2|| : 5.3018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.245211 | | 3 7 | 1 1 | 184 | | 0.245211 | | 5 1 | 1 3 | 57 | | 0.898780 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.077680 | | 7 1 3 1 | 13 2 1 2 | 112 29 | 5656 | 0.043424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.196535 Printed all double excitations greater than 0.037069 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8406 % Double Excitation Contribution : 6.1594 % ||T1||/||T2|| : 3.9032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.683288 | | 3 7 | 1 1 | 184 | | -0.683288 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.112105 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.112105 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.072434 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.072434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193743 Printed all double excitations greater than 0.049636 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.6095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5553 % Double Excitation Contribution : 7.4447 % ||T1||/||T2|| : 3.5259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.597198 | | 3 7 | 1 1 | 184 | | 0.597198 | | 5 1 | 1 3 | 57 | | -0.272280 | | 5 1 | 2 3 | 58 | | 0.296930 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.120522 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.120522 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.067983 | | 1 6 5 6 | 13 1 1 1 | 127 168 | 33193 | -0.056223 | | 6 7 2 7 | 13 1 1 1 | 97 183 | 36133 | -0.056223 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | -0.067983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.192411 Printed all double excitations greater than 0.054570 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 57 Start vector guessed from diagonal ... selected element no.169 Start vector guessed from diagonal ... selected element no.184 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2168068732 5.8996151272 2 0.7409326005 20.1618016666 3 0.7619379181 20.7333854344 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.204421998922044 @@ 5 2 -198.680296271639634 @@ 5 3 -198.659290954033509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5065 % Double Excitation Contribution (+/-): 0.1265 % / 0.3671 % ||T1||/||T2|| : 14.1993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.978735 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.014136 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.014418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.014050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9876 % Double Excitation Contribution (+/-): 0.8737 % / 1.1386 % ||T1||/||T2|| : 6.9780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.685021 | | 3 7 | 1 1 | 184 | | 0.685021 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | 0.053468 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.053468 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | -0.047665 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.047665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028371 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6960 % Double Excitation Contribution (+/-): 0.8816 % / 1.4223 % ||T1||/||T2|| : 6.5118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.694643 | | 3 7 | 1 1 | 184 | | 0.694643 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | (-) 11114 | -0.055402 | | 5 1 1 1 | 13 3 2 3 | 41 57 | (-) 11129 | 0.055402 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (+) 45607 | 0.051177 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (+) 68091 | -0.051177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030358 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2514461353 6.8421973962 2 0.6700263040 18.2323431897 3 0.8436670844 22.9573491785 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.169782736848134 @@ 6 2 -198.751202568138581 @@ 6 3 -198.577561787779160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4249 % Double Excitation Contribution : 6.5751 % ||T1||/||T2|| : 3.7695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.956089 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | 8433 | 0.055415 | | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.188863 | | 6 5 2 6 | 3 15 1 1 | 87 125 | 24639 | -0.055864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193313 Printed all double excitations greater than 0.051284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5965 % Double Excitation Contribution : 6.4035 % ||T1||/||T2|| : 3.8231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.958975 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.155880 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.051576 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.060987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193491 Printed all double excitations greater than 0.050610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5241 % Double Excitation Contribution : 7.4759 % ||T1||/||T2|| : 3.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 47 | | 0.934061 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.064807 | | 1 2 5 1 | 4 13 1 3 | 118 43 | 8434 | 0.059543 | | 2 2 6 1 | 2 12 1 3 | 170 42 | 8288 | 0.168395 | | 6 5 2 6 | 4 15 1 1 | 88 125 | 24640 | -0.055714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.112 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2190456703 5.9605358953 2 0.6576955575 17.8968065073 3 0.8345197815 22.7084384045 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.202183201820759 @@ 6 2 -198.763533314701533 @@ 6 3 -198.586709090690988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3959 % Double Excitation Contribution (+/-): 0.3069 % / 1.2971 % ||T1||/||T2|| : 7.8321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.978723 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 3 13 1 3 | 117 43 | (-) 8433 | 0.025786 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.077163 | | 6 5 2 6 | 3 15 1 1 | 87 125 | (-) 24639 | -0.027747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5926 % Double Excitation Contribution (+/-): 0.9312 % / 1.4762 % ||T1||/||T2|| : 6.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.976020 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.076758 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.071341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0811 % Double Excitation Contribution (+/-): 1.1032 % / 1.8158 % ||T1||/||T2|| : 5.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.305282 | | 5 2 | 2 1 | 47 | | 0.925192 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.035291 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (+) 8288 | 0.080695 | | 2 2 6 1 | 2 12 1 3 | 170 42 | (-) 8288 | 0.080901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034170 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2514461353 6.8421973962 2 0.6700263040 18.2323431897 3 0.8436670844 22.9573491785 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.169782736848163 @@ 7 2 -198.751202568138581 @@ 7 3 -198.577561787779217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4249 % Double Excitation Contribution : 6.5751 % ||T1||/||T2|| : 3.7695 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.956089 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | 8441 | 0.055415 | | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.188863 | | 7 5 3 7 | 8 18 1 1 | 107 136 | 26837 | -0.055864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193313 Printed all double excitations greater than 0.051284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5965 % Double Excitation Contribution : 6.4035 % ||T1||/||T2|| : 3.8231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.958975 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.155880 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.051576 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.060987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.193491 Printed all double excitations greater than 0.050610 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5241 % Double Excitation Contribution : 7.4759 % ||T1||/||T2|| : 3.5180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 55 | | 0.934061 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.064807 | | 1 3 5 1 | 12 13 1 3 | 126 43 | 8442 | 0.059543 | | 2 3 6 1 | 10 12 1 3 | 178 42 | 8296 | 0.168395 | | 7 5 3 7 | 9 18 1 1 | 108 136 | 26838 | -0.055714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 54 Start vector guessed from diagonal ... selected element no.120 Start vector guessed from diagonal ... selected element no. 55 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2190456703 5.9605358953 2 0.6576955575 17.8968065073 3 0.8345197815 22.7084384045 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.202183201820787 @@ 7 2 -198.763533314701561 @@ 7 3 -198.586709090691016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3959 % Double Excitation Contribution (+/-): 0.3069 % / 1.2971 % ||T1||/||T2|| : 7.8321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.978723 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 11 13 1 3 | 125 43 | (-) 8441 | 0.025786 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.077163 | | 7 5 3 7 | 8 18 1 1 | 107 136 | (-) 26837 | -0.027747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198389 Printed all double excitations greater than 0.025330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5926 % Double Excitation Contribution (+/-): 0.9312 % / 1.4762 % ||T1||/||T2|| : 6.3670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.976020 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.076758 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.071341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197578 Printed all double excitations greater than 0.031032 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7084 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0811 % Double Excitation Contribution (+/-): 1.1032 % / 1.8158 % ||T1||/||T2|| : 5.7671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.305282 | | 5 3 | 2 1 | 55 | | 0.925192 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.035291 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (+) 8296 | 0.080695 | | 2 3 6 1 | 10 12 1 3 | 178 42 | (-) 8296 | 0.080901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.197059 Printed all double excitations greater than 0.034170 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7746333873 21.0788467228 2 0.7761840331 21.1210419414 3 0.9963901357 27.1131548064 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.646595484897318 @@ 8 2 -198.645044839097380 @@ 8 3 -198.424838736432804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8406 % Double Excitation Contribution : 6.1594 % ||T1||/||T2|| : 3.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.683294 | | 3 6 | 1 1 | 71 | | 0.683282 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.112103 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.112105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.193743 Printed all double excitations greater than 0.049636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0074 % Double Excitation Contribution : 5.9926 % ||T1||/||T2|| : 3.9607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.683701 | | 3 6 | 1 1 | 71 | | -0.683697 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.112159 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.112159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.193915 Printed all double excitations greater than 0.048960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1835 % Double Excitation Contribution : 7.8165 % ||T1||/||T2|| : 3.4342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.677731 | | 7 2 | 1 1 | 25 | | 0.677432 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | 5671 | 0.135893 | | 1 3 5 2 | 1 5 2 1 | 142 29 | 5686 | 0.135961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192024 Printed all double excitations greater than 0.055916 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 86 Start vector guessed from diagonal ... selected element no. 71 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7619402413 20.7334486510 2 0.7763219220 21.1247940911 3 0.9880547236 26.8863367044 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.659288630865433 @@ 8 2 -198.644906950129496 @@ 8 3 -198.433174148561704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.7334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6961 % Double Excitation Contribution (+/-): 0.8816 % / 1.4223 % ||T1||/||T2|| : 6.5119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.694608 | | 3 6 | 1 1 | 71 | | 0.694678 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.055404 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.055397 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.051178 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.051172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197683 Printed all double excitations greater than 0.030357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4848 % Double Excitation Contribution (+/-): 0.9561 % / 1.5590 % ||T1||/||T2|| : 6.2257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.696276 | | 3 6 | 1 1 | 71 | | -0.696195 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.057105 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.057111 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.052790 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.052795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.197469 Printed all double excitations greater than 0.031719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6355 % Double Excitation Contribution (+/-): 1.3346 % / 2.0299 % ||T1||/||T2|| : 5.3593 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 40 | | 0.693118 | | 7 2 | 1 1 | 25 | | 0.692983 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 13 5 1 1 | 127 29 | (+) 5671 | 0.063587 | | 1 3 5 2 | 13 5 1 1 | 127 29 | (-) 5671 | 0.069856 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (+) 5686 | 0.063603 | | 1 3 5 2 | 1 5 2 1 | 142 29 | (-) 5686 | 0.069873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196607 Printed all double excitations greater than 0.036685 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4212288721653010 Iter. 1: Coupled cluster CCSD energy : -199.3960481256296760 Iter. 2: Coupled cluster CCSD energy : -199.4061785103511113 Iter. 3: Coupled cluster CCSD energy : -199.4103171191071340 Iter. 4: Coupled cluster CCSD energy : -199.4106068052141154 Iter. 5: Coupled cluster CCSD energy : -199.4106881976669001 Iter. 6: Coupled cluster CCSD energy : -199.4106849329914724 Iter. 7: Coupled cluster CCSD energy : -199.4106743981834029 Iter. 8: Coupled cluster CCSD energy : -199.4106705328759404 Iter. 9: Coupled cluster CCSD energy : -199.4106686423147323 Iter. 10: Coupled cluster CCSD energy : -199.4106684138193373 Iter. 11: Coupled cluster CCSD energy : -199.4106680891030123 Iter. 12: Coupled cluster CCSD energy : -199.4106681158128538 Iter. 13: Coupled cluster CCSD energy : -199.4106681297135992 Iter. 14: Coupled cluster CCSD energy : -199.4106681249695043 CCSD energy converged to within 0.10D-07 is -199.410668124970 Final 2-norm of the CC vector function: 1.46813109D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7566755134 Total RSTAR energy: -199.4212288722 Total CCSD energy: -199.4106681250 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4532119362 12.3325241248 2 0.4586439584 12.4803369683 3 0.8284541316 22.5433836757 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.957456188756822 @@ 1 2 -198.952024166545129 @@ 1 3 -198.582213993355680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2102 % Double Excitation Contribution : 99.7898 % ||T1||/||T2|| : 0.0459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.018099 | | 3 3 | 1 1 | 97 | | 0.018099 | | 6 6 | 1 1 | 168 | | 0.024295 | | 7 7 | 1 1 | 183 | | -0.024295 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.580390 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.580390 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.349711 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.349711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.009169 Printed all double excitations greater than 0.199790 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.4803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3974 % Double Excitation Contribution : 99.6026 % ||T1||/||T2|| : 0.0632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.018792 | | 3 3 | 1 1 | 97 | | -0.018792 | | 5 5 | 1 2 | 140 | | -0.041346 | | 6 6 | 1 1 | 168 | | 0.024773 | | 7 7 | 1 1 | 183 | | 0.024773 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.572486 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.572486 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.360694 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.360694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9588 Printed all single excitations greater than 0.012608 Printed all double excitations greater than 0.199602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.7009 % Double Excitation Contribution : 50.2991 % ||T1||/||T2|| : 0.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.658977 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.599085 | | 5 5 1 1 | 2 1 3 3 | 58 57 | 47725 | -0.176561 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.147964 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.147964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9317 Printed all single excitations greater than 0.140998 Printed all double excitations greater than 0.141844 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8205526771 22.3283741607 2 0.8455820318 23.0094575491 3 0.8620574545 23.4577766055 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.590115447883505 @@ 1 2 -198.565086093143265 @@ 1 3 -198.548610670468037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5454 % Double Excitation Contribution (+/-): 0.3767 % / 1.0779 % ||T1||/||T2|| : 8.2309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.509761 | | 3 3 | 1 1 | 97 | | -0.509761 | | 5 5 | 1 2 | 140 | | -0.342956 | | 6 6 | 1 1 | 168 | | -0.389908 | | 7 7 | 1 1 | 183 | | -0.389908 | +-----------------------------------------------------------------------------+ | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.043754 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.043754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3102 % Double Excitation Contribution (+/-): 0.2650 % / 1.4249 % ||T1||/||T2|| : 7.6274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.730839 | | 5 5 | 1 2 | 140 | | -0.626474 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.054478 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.045415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.198303 Printed all double excitations greater than 0.025999 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4418 % Double Excitation Contribution (+/-): 0.3258 % / 1.2324 % ||T1||/||T2|| : 7.9483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.581977 | | 3 3 | 1 1 | 97 | | -0.581977 | | 6 6 | 1 1 | 168 | | 0.386559 | | 7 7 | 1 1 | 183 | | -0.386559 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (+) 25639 | -0.026583 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (+) 37286 | 0.026583 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | -0.045543 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.045543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024966 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1404913168 3.8229632006 2 0.7646106531 20.8061142520 3 0.8085818670 22.0026318494 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.270176808131225 @@ 2 2 -198.646057471887644 @@ 2 3 -198.602086257924981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4376 % Double Excitation Contribution : 7.5624 % ||T1||/||T2|| : 3.4962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.949425 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.220212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192289 Printed all double excitations greater than 0.055000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9176 % Double Excitation Contribution : 5.0824 % ||T1||/||T2|| : 4.3215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.368641 | | 5 6 | 2 1 | 112 | | 0.889979 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.099499 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.050316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8272 % Double Excitation Contribution : 9.1728 % ||T1||/||T2|| : 3.1467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.875395 | | 5 6 | 2 1 | 112 | | 0.342023 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | 21725 | 0.076392 | | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.063762 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.082912 | | 1 1 6 5 | 24 10 1 2 | 135 151 | 65397 | 0.199574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190607 Printed all double excitations greater than 0.060573 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985765722 2.6824049804 2 0.7390510061 20.1106008773 3 0.7918437486 21.5471644761 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.312091552762524 @@ 2 2 -198.671617118885081 @@ 2 3 -198.618824376416910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3168 % Double Excitation Contribution (+/-): 0.1961 % / 1.4871 % ||T1||/||T2|| : 7.6427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.976268 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.029267 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.087552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2774 % Double Excitation Contribution (+/-): 0.3705 % / 1.3521 % ||T1||/||T2|| : 7.5533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.563549 | | 5 6 | 2 1 | 112 | | 0.795404 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.036428 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.030991 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.034975 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.047599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1195 % Double Excitation Contribution (+/-): 1.5048 % / 22.3757 % ||T1||/||T2|| : 1.7854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | 0.675445 | | 1 2 | 2 1 | 47 | | -0.289452 | | 5 6 | 2 1 | 112 | | 0.446164 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.436561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.174493 Printed all double excitations greater than 0.097735 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1404913168 3.8229632006 2 0.7646106531 20.8061142520 3 0.8085818670 22.0026318494 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.270176808131254 @@ 3 2 -198.646057471887644 @@ 3 3 -198.602086257924981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4376 % Double Excitation Contribution : 7.5624 % ||T1||/||T2|| : 3.4962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.949425 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.220212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.192289 Printed all double excitations greater than 0.055000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9176 % Double Excitation Contribution : 5.0824 % ||T1||/||T2|| : 4.3215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.368641 | | 5 7 | 2 1 | 120 | | 0.889979 | +-----------------------------------------------------------------------------+ | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.099499 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.050316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.194851 Printed all double excitations greater than 0.045088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8272 % Double Excitation Contribution : 9.1728 % ||T1||/||T2|| : 3.1467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.875395 | | 5 7 | 2 1 | 120 | | 0.342023 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | 23301 | 0.076392 | | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.063762 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.082912 | | 4 1 6 5 | 2 21 1 2 | 113 162 | 66981 | 0.199574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.190607 Printed all double excitations greater than 0.060573 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0985765722 2.6824049804 2 0.7390510061 20.1106008773 3 0.7918437486 21.5471644761 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.312091552762524 @@ 3 2 -198.671617118885109 @@ 3 3 -198.618824376416910 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3168 % Double Excitation Contribution (+/-): 0.1961 % / 1.4871 % ||T1||/||T2|| : 7.6427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.976268 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.087552 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.029267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.198310 Printed all double excitations greater than 0.025947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.1106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2774 % Double Excitation Contribution (+/-): 0.3705 % / 1.3521 % ||T1||/||T2|| : 7.5533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.563549 | | 5 7 | 2 1 | 120 | | 0.795404 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.036428 | | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.030991 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.034975 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.047599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.198270 Printed all double excitations greater than 0.026249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.1195 % Double Excitation Contribution (+/-): 1.5048 % / 22.3757 % ||T1||/||T2|| : 1.7854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | 0.675445 | | 1 3 | 2 1 | 55 | | -0.289452 | | 5 7 | 2 1 | 120 | | 0.446164 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.436561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.174493 Printed all double excitations greater than 0.097735 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4532123454 12.3325352598 2 0.8855085884 24.0959144208 3 0.8871962189 24.1418371813 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.957455779554465 @@ 4 2 -198.525159536547335 @@ 4 3 -198.523471906098905 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.3325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1095 % Double Excitation Contribution : 99.8905 % ||T1||/||T2|| : 0.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.013064 | | 3 2 | 1 1 | 25 | | 0.013064 | | 6 7 | 1 1 | 86 | | -0.017535 | | 7 6 | 1 1 | 71 | | -0.017535 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.837891 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.504872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.006618 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2702 % Double Excitation Contribution : 6.7298 % ||T1||/||T2|| : 3.7228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.589677 | | 3 2 | 1 1 | 25 | | 0.589677 | | 6 7 | 1 1 | 86 | | 0.341295 | | 7 6 | 1 1 | 71 | | 0.341295 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.058007 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.089804 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.094251 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.094251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.193153 Printed all double excitations greater than 0.051884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8988 % Double Excitation Contribution : 5.1012 % ||T1||/||T2|| : 4.3131 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.589615 | | 3 2 | 1 1 | 25 | | -0.589614 | | 6 7 | 1 1 | 86 | | 0.352412 | | 7 6 | 1 1 | 71 | | -0.352412 | +-----------------------------------------------------------------------------+ | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | -0.094396 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.094396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045172 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4437202812 12.0742430539 2 0.8620552535 23.4577167142 3 0.8729996546 23.7555290159 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.966947843755491 @@ 4 2 -198.548612871433505 @@ 4 3 -198.537668470392362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4110 % Double Excitation Contribution (+/-): 0.1095 % / 99.4795 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.022869 | | 3 2 | 1 1 | 25 | | 0.022869 | | 6 7 | 1 1 | 86 | | 0.035377 | | 7 6 | 1 1 | 71 | | -0.035377 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.858710 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.463329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.012821 Printed all double excitations greater than 0.199589 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.4577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4417 % Double Excitation Contribution (+/-): 0.3263 % / 1.2320 % ||T1||/||T2|| : 7.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.581972 | | 3 2 | 1 1 | 25 | | 0.581972 | | 6 7 | 1 1 | 86 | | 0.386565 | | 7 6 | 1 1 | 71 | | 0.386565 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | (+) 4491 | -0.026619 | | 3 5 1 6 | 1 9 3 1 | 31 119 | (+) 17259 | -0.026619 | | 8 1 1 5 | 1 26 3 1 | 17 140 | (-) 76249 | -0.045513 | | 2 2 7 6 | 2 1 1 1 | 87 169 | (-) 79219 | -0.045513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198436 Printed all double excitations greater than 0.024967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.9219 % Double Excitation Contribution (+/-): 0.2572 % / 19.8208 % ||T1||/||T2|| : 1.9951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.541668 | | 3 2 | 1 1 | 25 | | -0.541668 | | 6 7 | 1 1 | 86 | | 0.321395 | | 7 6 | 1 1 | 71 | | -0.321395 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.190391 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | -0.364193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.178798 Printed all double excitations greater than 0.089617 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5155458840 14.0287171286 2 0.7940835570 21.6081127637 3 0.8629617328 23.4823832704 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.895122240923769 @@ 5 2 -198.616584567994352 @@ 5 3 -198.547706392144534 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8736 % Double Excitation Contribution : 5.1264 % ||T1||/||T2|| : 4.3020 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.235777 | | 3 7 | 1 1 | 184 | | 0.235777 | | 5 1 | 1 3 | 57 | | 0.892335 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.109358 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.068647 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.068647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.194806 Printed all double excitations greater than 0.045283 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5754 % Double Excitation Contribution : 5.4246 % ||T1||/||T2|| : 4.1755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.681826 | | 3 7 | 1 1 | 184 | | -0.681826 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.097697 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | -0.097697 | | 7 6 3 6 | 13 1 1 1 | 112 168 | 33178 | -0.061574 | | 7 7 3 7 | 13 1 1 1 | 112 183 | 36148 | 0.061574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.194500 Printed all double excitations greater than 0.046581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6389 % Double Excitation Contribution : 7.3611 % ||T1||/||T2|| : 3.5475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.576291 | | 3 7 | 1 1 | 184 | | 0.576291 | | 5 1 | 1 3 | 57 | | -0.249974 | | 5 1 | 2 3 | 58 | | 0.400407 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 26 3 1 3 | 26 57 | 11114 | 0.100082 | | 5 1 1 1 | 13 3 2 3 | 41 57 | 11129 | 0.100082 | | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | -0.073766 | | 3 1 7 1 | 14 2 1 3 | 197 56 | 11087 | 0.072761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9580 Printed all single excitations greater than 0.192498 Printed all double excitations greater than 0.054263 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1998562985 5.4383665262 2 0.4815838583 13.1045633974 3 0.4833877318 13.1536492919 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.210811826436469 @@ 5 2 -198.929084266675545 @@ 5 3 -198.927280393187800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4580 % Double Excitation Contribution (+/-): 0.1146 % / 0.4274 % ||T1||/||T2|| : 13.5465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.977934 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003216 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008228 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.009568 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006061 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010146 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005547 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004381 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.007973 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003529 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.007973 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003529 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.009706 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.003993 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.009775 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.010978 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004119 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.004769 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003056 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.004769 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003056 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008181 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004129 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009257 | | 5 1 1 1 | 22 7 1 3 | 22 61 | (-) 11902 | 0.002979 | | 5 1 1 1 | 9 7 2 3 | 37 61 | (-) 11917 | 0.002979 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.010732 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.003856 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006002 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004406 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.004572 | | 6 1 2 1 | 4 3 1 3 | 88 57 | (+) 11176 | 0.002953 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006036 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004021 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003217 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003330 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.003945 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.004981 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003176 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003173 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005186 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003111 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003173 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005186 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003111 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003217 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003330 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.003945 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.004981 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003176 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003712 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003287 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003246 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.002975 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003529 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.006350 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003316 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003713 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003405 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003265 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004273 | | 2 2 6 2 | 4 5 1 1 | 172 86 | (-) 17002 | -0.002949 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003316 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003713 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003405 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003265 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004273 | | 1 3 5 3 | 16 5 2 1 | 157 101 | (-) 19957 | -0.002949 | | 7 5 3 5 | 14 6 1 2 | 113 145 | (-) 28625 | -0.002961 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003976 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004327 | | 5 6 1 6 | 28 3 3 1 | 84 170 | (-) 33546 | -0.003072 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.002981 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004277 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004295 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005772 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003417 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003461 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004514 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.003968 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.005584 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.008547 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.002981 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004277 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004295 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005772 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003417 | | 5 7 1 7 | 13 3 3 1 | 69 185 | (-) 36501 | -0.003072 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003461 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004514 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.005584 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.008547 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.003968 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.006823 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004081 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004327 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003678 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.008569 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003664 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.003668 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.004890 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.003271 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.003840 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005220 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003208 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.006823 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004081 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004327 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003678 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.008569 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003664 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.003668 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.004890 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.003271 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.003840 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005220 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002945 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6905 % Double Excitation Contribution (+/-): 0.1037 % / 99.2058 % ||T1||/||T2|| : 0.0834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.051753 | | 3 7 | 1 1 | 184 | | -0.051753 | | 6 2 | 1 1 | 85 | | -0.022286 | | 7 3 | 1 1 | 100 | | 0.022286 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.690645 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.690645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.016620 Printed all double excitations greater than 0.199308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8862 % Double Excitation Contribution (+/-): 0.0999 % / 99.0138 % ||T1||/||T2|| : 0.0946 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.054222 | | 3 7 | 1 1 | 184 | | -0.054222 | | 5 1 | 1 2 | 29 | | -0.021813 | | 5 1 | 1 3 | 57 | | -0.031441 | | 6 2 | 1 1 | 85 | | 0.021392 | | 7 3 | 1 1 | 100 | | 0.021392 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.689886 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.689886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.018828 Printed all double excitations greater than 0.199112 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2341558539 6.3717049043 2 0.6925727588 18.8458634343 3 0.7614703940 20.7206634556 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.176512271111250 @@ 6 2 -198.718095366122810 @@ 6 3 -198.649197730971423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1603 % Double Excitation Contribution : 12.8397 % ||T1||/||T2|| : 2.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.922339 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.308985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.186719 Printed all double excitations greater than 0.071665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5176 % Double Excitation Contribution : 5.4824 % ||T1||/||T2|| : 4.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.956081 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.132329 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.047044 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.047300 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.049039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3176 % Double Excitation Contribution : 85.6824 % ||T1||/||T2|| : 0.4088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.195871 | | 5 2 | 1 1 | 46 | | 0.292157 | | 5 2 | 2 1 | 47 | | 0.105928 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.874415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.075677 Printed all double excitations greater than 0.185130 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2109477502 5.7401802788 2 0.6751544733 18.3718877747 3 0.6910430392 18.8042376464 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.199720374772824 @@ 6 2 -198.735513651645846 @@ 6 3 -198.719625085727216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5240 % Double Excitation Contribution (+/-): 0.1642 % / 2.3118 % ||T1||/||T2|| : 6.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.973068 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.124141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9265 % Double Excitation Contribution (+/-): 0.5514 % / 4.5220 % ||T1||/||T2|| : 4.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.940085 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.063514 | | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.175405 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.047935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5387 % Double Excitation Contribution (+/-): 2.3700 % / 64.0912 % ||T1||/||T2|| : 0.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | -0.325334 | | 1 6 | 2 1 | 113 | | -0.238096 | | 5 2 | 1 1 | 46 | | 0.361555 | | 5 2 | 2 1 | 47 | | 0.147014 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.755114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.115825 Printed all double excitations greater than 0.163048 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2341558539 6.3717049043 2 0.6925727588 18.8458634343 3 0.7614703940 20.7206634556 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.176512271111250 @@ 7 2 -198.718095366122810 @@ 7 3 -198.649197730971423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1603 % Double Excitation Contribution : 12.8397 % ||T1||/||T2|| : 2.6054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.922339 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.308985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.186719 Printed all double excitations greater than 0.071665 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5176 % Double Excitation Contribution : 5.4824 % ||T1||/||T2|| : 4.1521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.956081 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.132329 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.047044 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.047300 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.049039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.194440 Printed all double excitations greater than 0.046829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3176 % Double Excitation Contribution : 85.6824 % ||T1||/||T2|| : 0.4088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.195871 | | 5 3 | 1 1 | 54 | | 0.292157 | | 5 3 | 2 1 | 55 | | 0.105928 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.874415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.075677 Printed all double excitations greater than 0.185130 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2109477502 5.7401802788 2 0.6751544733 18.3718877747 3 0.6910430392 18.8042376464 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.199720374772824 @@ 7 2 -198.735513651645846 @@ 7 3 -198.719625085727245 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5240 % Double Excitation Contribution (+/-): 0.1642 % / 2.3118 % ||T1||/||T2|| : 6.2760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.973068 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.124141 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.197508 Printed all double excitations greater than 0.031471 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.3719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9265 % Double Excitation Contribution (+/-): 0.5514 % / 4.5220 % ||T1||/||T2|| : 4.3256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.940085 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.063514 | | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.175405 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.047935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.194861 Printed all double excitations greater than 0.045049 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.5387 % Double Excitation Contribution (+/-): 2.3700 % / 64.0912 % ||T1||/||T2|| : 0.7104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | -0.325334 | | 1 7 | 2 1 | 121 | | -0.238096 | | 5 3 | 1 1 | 54 | | 0.361555 | | 5 3 | 2 1 | 55 | | 0.147014 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.755114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9408 Printed all single excitations greater than 0.115825 Printed all double excitations greater than 0.163048 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4792119205 13.0400196862 2 0.7940830267 21.6080983349 3 0.7964391365 21.6722113436 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.931456204487574 @@ 8 2 -198.616585098241757 @@ 8 3 -198.614228988454585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1668 % Double Excitation Contribution : 99.8332 % ||T1||/||T2|| : 0.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.025159 | | 3 6 | 1 1 | 71 | | 0.025159 | | 6 3 | 1 1 | 40 | | 0.011502 | | 7 2 | 1 1 | 25 | | -0.011502 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.692749 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.692749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.008168 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5754 % Double Excitation Contribution : 5.4246 % ||T1||/||T2|| : 4.1755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.681825 | | 3 6 | 1 1 | 71 | | 0.681825 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.097698 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.097698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.194500 Printed all double excitations greater than 0.046581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9194 % Double Excitation Contribution : 5.0806 % ||T1||/||T2|| : 4.3223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.682707 | | 3 6 | 1 1 | 71 | | -0.682707 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | -0.098261 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.098261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.194853 Printed all double excitations greater than 0.045081 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4815839192 13.1045650537 2 0.7789930940 21.1974803783 3 0.7945341215 21.6203732492 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.929084205804429 @@ 8 2 -198.631675030947264 @@ 8 3 -198.616134003428613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6904 % Double Excitation Contribution (+/-): 0.1036 % / 99.2060 % ||T1||/||T2|| : 0.0834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.051750 | | 3 6 | 1 1 | 71 | | -0.051750 | | 6 3 | 1 1 | 40 | | 0.022284 | | 7 2 | 1 1 | 25 | | 0.022284 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690646 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.690646 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.016619 Printed all double excitations greater than 0.199308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3129 % Double Excitation Contribution (+/-): 0.4505 % / 1.2366 % ||T1||/||T2|| : 7.6337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.690116 | | 3 6 | 1 1 | 71 | | 0.690116 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.049395 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.049395 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.035223 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.035223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198306 Printed all double excitations greater than 0.025978 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.6204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8403 % Double Excitation Contribution (+/-): 0.4730 % / 1.6867 % ||T1||/||T2|| : 6.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.692696 | | 3 6 | 1 1 | 71 | | -0.692696 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | -0.049414 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.049414 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | 0.034840 | | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | 0.040892 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.034840 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.040892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029392 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 197 Number of t2 amplitudes : 92228 Total number of amplitudes in ccsd : 92425 Iter. 1: Coupled cluster RSTAR energy : -199.4106681249695043 Iter. 1: Coupled cluster CC3 energy : -199.4354417327045041 Iter. 2: Coupled cluster CC3 energy : -199.4334905401275932 Iter. 3: Coupled cluster CC3 energy : -199.4352471913803413 Iter. 4: Coupled cluster CC3 energy : -199.4354376838486758 Iter. 5: Coupled cluster CC3 energy : -199.4354099900298536 Iter. 6: Coupled cluster CC3 energy : -199.4354127229078983 Iter. 7: Coupled cluster CC3 energy : -199.4354163069635320 Iter. 8: Coupled cluster CC3 energy : -199.4354105111859212 Iter. 9: Coupled cluster CC3 energy : -199.4354119062526536 Iter. 10: Coupled cluster CC3 energy : -199.4354113320599424 Iter. 11: Coupled cluster CC3 energy : -199.4354117128845871 Iter. 12: Coupled cluster CC3 energy : -199.4354117179818502 CC3 energy converged to within 0.10D-07 is -199.435411717982 Final 2-norm of the CC vector function: 1.22123023D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.7566755134 Total RSTAR energy: -199.4106681250 Total CC3 energy: -199.4354117180 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 92425 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.828454 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2822648837 7.6808181988 2 0.2928316304 7.9683540025 3 0.6899340467 18.7740604232 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -199.153146834303044 @@ 1 2 -199.142580087624879 @@ 1 3 -198.745477671322959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0970 % Double Excitation Contribution : 99.9030 % ||T1||/||T2|| : 0.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.010657 | | 3 3 | 1 1 | 97 | | 0.010657 | | 6 6 | 1 1 | 168 | | 0.016117 | | 7 7 | 1 1 | 183 | | -0.016117 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.603037 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.603037 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.308630 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.308630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9584 Printed all single excitations greater than 0.006229 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2112 % Double Excitation Contribution : 99.7888 % ||T1||/||T2|| : 0.0460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.011969 | | 3 3 | 1 1 | 97 | | -0.011969 | | 5 5 | 1 2 | 140 | | -0.031921 | | 6 6 | 1 1 | 168 | | 0.016399 | | 7 7 | 1 1 | 183 | | 0.016399 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.585998 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.585998 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.337452 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.337452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9573 Printed all single excitations greater than 0.009191 Printed all double excitations greater than 0.199789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.2976 % Double Excitation Contribution : 81.7024 % ||T1||/||T2|| : 0.4732 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.401636 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.627611 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.359388 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.359388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9020 Printed all single excitations greater than 0.085551 Printed all double excitations greater than 0.180779 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= 0.689934 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286637 7.799782 2 0.296898 8.079010 3 0.695596 18.928141 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= 0.695596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286463 7.795057 2 0.296739 8.074666 3 0.695377 18.922170 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= 0.695377 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286470 7.795248 2 0.296745 8.074830 3 0.695384 18.922357 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.740027889999453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0996 % Double Excitation Contribution : 99.9004 % ||T1||/||T2|| : 0.0316 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.010869 | | 3 3 | 1 1 | 97 | | 0.010869 | | 6 6 | 1 1 | 168 | | 0.016355 | | 7 7 | 1 1 | 183 | | -0.016355 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.601394 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.601394 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.311305 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.311305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.006311 Printed all double excitations greater than 0.199900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2134 % Double Excitation Contribution : 99.7866 % ||T1||/||T2|| : 0.0462 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.012155 | | 3 3 | 1 1 | 97 | | -0.012155 | | 5 5 | 1 2 | 140 | | -0.031895 | | 6 6 | 1 1 | 168 | | 0.016617 | | 7 7 | 1 1 | 183 | | 0.016617 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.584869 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.584869 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.339036 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.339036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.009239 Printed all double excitations greater than 0.199786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.0661 % Double Excitation Contribution : 80.9339 % ||T1||/||T2|| : 0.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 140 | | -0.409889 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 57 57 | 47668 | -0.636859 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | 0.347841 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.347841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9031 Printed all single excitations greater than 0.087329 Printed all double excitations greater than 0.179927 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= 0.296745 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297584 8.097679 2 0.307177 8.358722 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= 0.307177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297316 8.090367 2 0.306926 8.351889 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= 0.306926 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297322 8.090536 2 0.306932 8.352050 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -199.128479533300435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1059 % Double Excitation Contribution : 99.8941 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.011378 | | 3 3 | 1 1 | 97 | | 0.011378 | | 6 6 | 1 1 | 168 | | 0.016931 | | 7 7 | 1 1 | 183 | | -0.016931 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.597666 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.597666 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.317279 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.317279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.006507 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2198 % Double Excitation Contribution : 99.7802 % ||T1||/||T2|| : 0.0469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.012620 | | 3 3 | 1 1 | 97 | | -0.012620 | | 5 5 | 1 2 | 140 | | -0.031934 | | 6 6 | 1 1 | 168 | | 0.017159 | | 7 7 | 1 1 | 183 | | 0.017159 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.582264 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | 0.582264 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.342659 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | -0.342659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.009376 Printed all double excitations greater than 0.199780 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297322 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297568 8.097231 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297562 8.097066 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -199.137850023414785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1060 % Double Excitation Contribution : 99.8940 % ||T1||/||T2|| : 0.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.011382 | | 3 3 | 1 1 | 97 | | 0.011382 | | 6 6 | 1 1 | 168 | | 0.016941 | | 7 7 | 1 1 | 183 | | -0.016941 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 111 111 | 25719 | 0.597624 | | 5 5 7 7 | 1 1 1 1 | 119 119 | 37374 | -0.597624 | | 5 5 2 2 | 1 1 1 1 | 46 46 | 66797 | -0.317337 | | 5 5 3 3 | 1 1 1 1 | 54 54 | 77932 | 0.317337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.006510 Printed all double excitations greater than 0.199894 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 184653 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.862057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8188178738 22.2811677619 2 0.8396955211 22.8492774447 3 0.8580573718 23.3489288184 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.616593844185246 @@ 1 2 -198.595716196856927 @@ 1 3 -198.577354346176293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3951 % Double Excitation Contribution (+/-): 0.6284 % / 1.9765 % ||T1||/||T2|| : 6.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.503517 | | 3 3 | 1 1 | 97 | | -0.503517 | | 5 5 | 1 2 | 140 | | -0.401929 | | 6 6 | 1 1 | 168 | | -0.365799 | | 7 7 | 1 1 | 183 | | -0.365799 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.036772 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.036772 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.032637 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.060781 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.060781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2237 % Double Excitation Contribution (+/-): 1.0456 % / 3.7307 % ||T1||/||T2|| : 4.4651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.687431 | | 5 5 | 1 2 | 140 | | -0.623794 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.055730 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.071452 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.055730 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.071452 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.065267 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.051130 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.054092 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.054092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9733 % Double Excitation Contribution (+/-): 24.0756 % / 58.9511 % ||T1||/||T2|| : 0.4521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.231371 | | 3 3 | 1 1 | 97 | | -0.231371 | | 6 6 | 1 1 | 168 | | 0.174970 | | 7 7 | 1 1 | 183 | | -0.174970 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.334132 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.339620 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.334132 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.339620 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.369600 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.369600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.082397 Printed all double excitations greater than 0.182238 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= 0.858057 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818808 22.280900 2 0.839702 22.849444 3 0.858161 23.351752 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= 0.858161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818808 22.280907 2 0.839701 22.849439 3 0.858158 23.351679 Converged root to diff. 0.000003 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.577253291893896 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3955 % Double Excitation Contribution (+/-): 0.6283 % / 1.9762 % ||T1||/||T2|| : 6.1151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.503537 | | 3 3 | 1 1 | 97 | | -0.503537 | | 5 5 | 1 2 | 140 | | -0.401820 | | 6 6 | 1 1 | 168 | | -0.365815 | | 7 7 | 1 1 | 183 | | -0.365815 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.036774 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.036774 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.032625 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.060780 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.060780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.197378 Printed all double excitations greater than 0.032277 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2234 % Double Excitation Contribution (+/-): 1.0456 % / 3.7310 % ||T1||/||T2|| : 4.4649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.687415 | | 5 5 | 1 2 | 140 | | -0.623858 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.055734 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.071452 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.055734 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.071452 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.065272 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.051131 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.054096 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.054096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.195165 Printed all double excitations greater than 0.043711 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9733 % Double Excitation Contribution (+/-): 24.0756 % / 58.9511 % ||T1||/||T2|| : 0.4521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.231371 | | 3 3 | 1 1 | 97 | | -0.231371 | | 6 6 | 1 1 | 168 | | 0.174970 | | 7 7 | 1 1 | 183 | | -0.174970 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.334132 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.339620 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | 0.334132 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | -0.339620 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.369600 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | -0.369600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.082397 Printed all double excitations greater than 0.182238 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= 0.839701 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818830 22.281484 2 0.839822 22.852707 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= 0.839822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818830 22.281492 2 0.839821 22.852702 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.595590331419402 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4138 % Double Excitation Contribution (+/-): 0.6225 % / 1.9637 % ||T1||/||T2|| : 6.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.503867 | | 3 3 | 1 1 | 97 | | -0.503867 | | 5 5 | 1 2 | 140 | | -0.400557 | | 6 6 | 1 1 | 168 | | -0.366131 | | 7 7 | 1 1 | 183 | | -0.366131 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.036667 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.036667 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.032476 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.060649 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.060649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197397 Printed all double excitations greater than 0.032163 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3593 % Double Excitation Contribution (+/-): 1.0058 % / 3.6350 % ||T1||/||T2|| : 4.5330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.688737 | | 5 5 | 1 2 | 140 | | -0.624356 | +-----------------------------------------------------------------------------+ | 5 1 6 2 | 1 1 1 1 | 111 46 | (+) 25654 | -0.054122 | | 5 1 6 2 | 1 1 1 1 | 111 46 | (-) 25654 | 0.069853 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (+) 37309 | -0.054122 | | 5 1 7 3 | 1 1 1 1 | 119 54 | (-) 37309 | 0.069853 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.065289 | | 5 5 1 1 | 2 1 3 3 | 58 57 | (-) 47725 | -0.051205 | | 1 5 6 2 | 1 1 1 1 | 112 46 | (-) 71978 | 0.052401 | | 1 5 7 3 | 1 1 1 1 | 120 54 | (-) 83641 | 0.052401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.195304 Printed all double excitations greater than 0.043085 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.818830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.818841 22.281793 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.616570861942392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4288 % Double Excitation Contribution (+/-): 0.6173 % / 1.9539 % ||T1||/||T2|| : 6.1557 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | -0.504141 | | 3 3 | 1 1 | 97 | | -0.504141 | | 5 5 | 1 2 | 140 | | -0.399659 | | 6 6 | 1 1 | 168 | | -0.366377 | | 7 7 | 1 1 | 183 | | -0.366377 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 111 31 | (-) 25639 | -0.036603 | | 5 3 7 1 | 1 1 1 3 | 119 31 | (-) 37286 | -0.036603 | | 5 5 1 1 | 1 1 3 2 | 57 29 | (-) 47640 | -0.032375 | | 2 5 6 1 | 1 1 1 3 | 169 57 | (-) 60268 | 0.060525 | | 3 5 7 1 | 1 1 1 3 | 184 57 | (-) 62908 | 0.060525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197412 Printed all double excitations greater than 0.032070 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.808582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1345577918 3.6615037700 2 0.6946299000 18.9018410925 3 0.7615600907 20.7231042268 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.300853926223397 @@ 2 2 -198.740781817987425 @@ 2 3 -198.673851627288684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8256 % Double Excitation Contribution : 11.1744 % ||T1||/||T2|| : 2.8194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.930542 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.282446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.188495 Printed all double excitations greater than 0.066856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4113 % Double Excitation Contribution : 92.5887 % ||T1||/||T2|| : 0.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.083257 | | 5 6 | 1 1 | 111 | | 0.242726 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.910726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.054447 Printed all double excitations greater than 0.192446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4750 % Double Excitation Contribution : 7.5250 % ||T1||/||T2|| : 3.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.335063 | | 5 6 | 2 1 | 112 | | 0.887468 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.065182 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.135638 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.059864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192328 Printed all double excitations greater than 0.054863 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= 0.761560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134712 3.665705 2 0.696163 18.943563 3 0.761572 20.723440 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.673839272493439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8676 % Double Excitation Contribution : 11.1324 % ||T1||/||T2|| : 2.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.930773 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.281797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.188539 Printed all double excitations greater than 0.066730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4174 % Double Excitation Contribution : 92.5826 % ||T1||/||T2|| : 0.2830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.083742 | | 5 6 | 1 1 | 111 | | 0.242283 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.910557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.054470 Printed all double excitations greater than 0.192440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5230 % Double Excitation Contribution : 7.4770 % ||T1||/||T2|| : 3.5177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.335126 | | 5 6 | 2 1 | 112 | | 0.887747 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 4 11 1 2 | 84 150 | 21838 | 0.064742 | | 1 5 6 1 | 2 7 1 3 | 113 63 | 52527 | 0.135133 | | 1 5 6 1 | 3 7 1 3 | 114 63 | 52528 | 0.059761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192378 Printed all double excitations greater than 0.054688 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= 0.696163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134924 3.671457 2 0.698233 18.999875 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= 0.698233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134918 3.671296 2 0.698167 18.998092 Converged root to diff. 0.000066 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.737244664835004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9229 % Double Excitation Contribution : 11.0771 % ||T1||/||T2|| : 2.8333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.931075 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.280948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.188598 Printed all double excitations greater than 0.066565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4281 % Double Excitation Contribution : 92.5719 % ||T1||/||T2|| : 0.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.084442 | | 5 6 | 1 1 | 111 | | 0.241665 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | -0.910327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.054509 Printed all double excitations greater than 0.192429 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136569 3.716244 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136565 3.716135 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.298846269723271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3299 % Double Excitation Contribution : 10.6701 % ||T1||/||T2|| : 2.8934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.933294 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | 52329 | 0.274581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.189029 Printed all double excitations greater than 0.065330 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.791844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0965272048 2.6266388557 2 0.6339801184 17.2514765832 3 0.7356108438 20.0169892990 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.338884513213969 @@ 2 2 -198.801431599582429 @@ 2 3 -198.699800874205607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6186 % Double Excitation Contribution (+/-): 0.2179 % / 2.1635 % ||T1||/||T2|| : 6.4025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.972596 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.034040 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.113527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0096 % Double Excitation Contribution (+/-): 3.9572 % / 81.0333 % ||T1||/||T2|| : 0.4202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.147270 | | 1 2 | 6 1 | 51 | | -0.086934 | | 5 6 | 1 1 | 111 | | 0.326333 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.860763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.077484 Printed all double excitations greater than 0.184380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution (+/-): 0.4903 % / 2.1355 % ||T1||/||T2|| : 6.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.554725 | | 5 6 | 2 1 | 112 | | 0.798626 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.060996 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.042088 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.035658 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.049638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 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= 0.735611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096669 2.630502 2 0.635884 17.303294 3 0.735634 20.017628 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.699777408219518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6290 % Double Excitation Contribution (+/-): 0.2176 % / 2.1534 % ||T1||/||T2|| : 6.4169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.972663 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.033948 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.113187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0294 % Double Excitation Contribution (+/-): 3.9574 % / 81.0132 % ||T1||/||T2|| : 0.4206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.148388 | | 1 2 | 6 1 | 51 | | -0.087112 | | 5 6 | 1 1 | 111 | | 0.325898 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.860428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.077535 Printed all double excitations greater than 0.184359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3926 % Double Excitation Contribution (+/-): 0.4869 % / 2.1205 % ||T1||/||T2|| : 6.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 46 | | -0.554797 | | 5 6 | 2 1 | 112 | | 0.798754 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 7 10 1 2 | 117 149 | (-) 21725 | -0.060473 | | 5 5 2 1 | 17 6 1 3 | 62 62 | (-) 52330 | 0.041920 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (+) 52527 | 0.035467 | | 1 5 6 1 | 2 7 1 3 | 113 63 | (-) 52527 | -0.049348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.032295 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= 0.635884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096921 2.637355 2 0.639118 17.391283 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= 0.639118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096916 2.637226 2 0.639016 17.388505 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= 0.639016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096916 2.637228 2 0.639019 17.388589 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.796392822317699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6463 % Double Excitation Contribution (+/-): 0.2170 % / 2.1368 % ||T1||/||T2|| : 6.4409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.972772 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.033787 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.112629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0624 % Double Excitation Contribution (+/-): 3.9592 % / 80.9784 % ||T1||/||T2|| : 0.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 47 | | -0.150262 | | 1 2 | 6 1 | 51 | | -0.087402 | | 5 6 | 1 1 | 111 | | 0.325104 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | 0.859879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.077621 Printed all double excitations greater than 0.184323 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098159 2.671055 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098159 2.671048 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 -199.337252519057955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7247 % Double Excitation Contribution (+/-): 0.2143 % / 2.0610 % ||T1||/||T2|| : 6.5536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 111 | | 0.973267 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 12 7 2 3 | 27 63 | (-) 52441 | 0.033096 | | 5 5 2 1 | 16 6 1 3 | 61 62 | (-) 52329 | -0.110044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030168 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.808582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1345577918 3.6615037700 2 0.6946299000 18.9018410925 3 0.7615600907 20.7231042268 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.300853926223397 @@ 3 2 -198.740781817987397 @@ 3 3 -198.673851627288684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8256 % Double Excitation Contribution : 11.1744 % ||T1||/||T2|| : 2.8194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.930542 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.282446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.188495 Printed all double excitations greater than 0.066856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4113 % Double Excitation Contribution : 92.5887 % ||T1||/||T2|| : 0.2829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.083257 | | 5 7 | 1 1 | 119 | | 0.242726 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.910726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.054447 Printed all double excitations greater than 0.192446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4750 % Double Excitation Contribution : 7.5250 % ||T1||/||T2|| : 3.5056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.335063 | | 5 7 | 2 1 | 120 | | 0.887468 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.065182 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.135638 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.059864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.192328 Printed all double excitations greater than 0.054863 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= 0.761560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134712 3.665705 2 0.696163 18.943563 3 0.761572 20.723440 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.673839272493439 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8676 % Double Excitation Contribution : 11.1324 % ||T1||/||T2|| : 2.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.930773 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.281797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.188539 Printed all double excitations greater than 0.066730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4174 % Double Excitation Contribution : 92.5826 % ||T1||/||T2|| : 0.2830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.083742 | | 5 7 | 1 1 | 119 | | 0.242283 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.910557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9460 Printed all single excitations greater than 0.054470 Printed all double excitations greater than 0.192440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5230 % Double Excitation Contribution : 7.4770 % ||T1||/||T2|| : 3.5177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.335126 | | 5 7 | 2 1 | 120 | | 0.887747 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 16 22 1 2 | 69 161 | 23429 | 0.064742 | | 3 5 5 1 | 10 18 1 3 | 91 74 | 54111 | 0.135133 | | 3 5 5 1 | 11 18 1 3 | 92 74 | 54112 | 0.059761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.192378 Printed all double excitations greater than 0.054688 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= 0.696163 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134924 3.671457 2 0.698233 18.999875 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= 0.698233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134918 3.671296 2 0.698167 18.998092 Converged root to diff. 0.000066 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.737244664834975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9229 % Double Excitation Contribution : 11.0771 % ||T1||/||T2|| : 2.8333 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.931075 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.280948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.188598 Printed all double excitations greater than 0.066565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4281 % Double Excitation Contribution : 92.5719 % ||T1||/||T2|| : 0.2833 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.084442 | | 5 7 | 1 1 | 119 | | 0.241665 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | -0.910327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9456 Printed all single excitations greater than 0.054509 Printed all double excitations greater than 0.192429 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134918 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136569 3.716244 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136565 3.716135 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.298846269723271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3299 % Double Excitation Contribution : 10.6701 % ||T1||/||T2|| : 2.8934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.933294 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | 53913 | 0.274581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.189029 Printed all double excitations greater than 0.065330 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.791844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0965272048 2.6266388557 2 0.6339801184 17.2514765832 3 0.7356108438 20.0169892990 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.338884513213969 @@ 3 2 -198.801431599582429 @@ 3 3 -198.699800874205607 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6186 % Double Excitation Contribution (+/-): 0.2179 % / 2.1635 % ||T1||/||T2|| : 6.4025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.972596 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.113527 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.034040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197604 Printed all double excitations greater than 0.030863 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0096 % Double Excitation Contribution (+/-): 3.9572 % / 81.0333 % ||T1||/||T2|| : 0.4202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.147270 | | 1 3 | 6 1 | 59 | | -0.086934 | | 5 7 | 1 1 | 119 | | 0.326333 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.860763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9363 Printed all single excitations greater than 0.077484 Printed all double excitations greater than 0.184380 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3743 % Double Excitation Contribution (+/-): 0.4903 % / 2.1355 % ||T1||/||T2|| : 6.0897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.554725 | | 5 7 | 2 1 | 120 | | 0.798626 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.060996 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.042088 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.035658 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.049638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.197357 Printed all double excitations greater than 0.032408 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= 0.735611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096669 2.630502 2 0.635884 17.303294 3 0.735634 20.017628 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.699777408219518 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6290 % Double Excitation Contribution (+/-): 0.2176 % / 2.1534 % ||T1||/||T2|| : 6.4169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.972663 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.113187 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.033948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.197615 Printed all double excitations greater than 0.030796 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3033 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0294 % Double Excitation Contribution (+/-): 3.9574 % / 81.0132 % ||T1||/||T2|| : 0.4206 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.148388 | | 1 3 | 6 1 | 59 | | -0.087112 | | 5 7 | 1 1 | 119 | | 0.325898 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.860428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9360 Printed all single excitations greater than 0.077535 Printed all double excitations greater than 0.184359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3926 % Double Excitation Contribution (+/-): 0.4869 % / 2.1205 % ||T1||/||T2|| : 6.1116 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 54 | | -0.554797 | | 5 7 | 2 1 | 120 | | 0.798754 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 7 21 1 2 | 87 160 | (-) 23301 | -0.060473 | | 7 5 1 1 | 10 17 3 3 | 40 73 | (-) 53914 | 0.041920 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (+) 54111 | 0.035467 | | 3 5 5 1 | 10 18 1 3 | 91 74 | (-) 54111 | -0.049348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.197375 Printed all double excitations greater than 0.032295 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= 0.635884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096921 2.637355 2 0.639118 17.391283 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= 0.639118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096916 2.637226 2 0.639016 17.388505 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= 0.639016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096916 2.637228 2 0.639019 17.388589 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.796392822317699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6463 % Double Excitation Contribution (+/-): 0.2170 % / 2.1368 % ||T1||/||T2|| : 6.4409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.972772 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.112629 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.033787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.197632 Printed all double excitations greater than 0.030684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0624 % Double Excitation Contribution (+/-): 3.9592 % / 80.9784 % ||T1||/||T2|| : 0.4211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 55 | | -0.150262 | | 1 3 | 6 1 | 59 | | -0.087402 | | 5 7 | 1 1 | 119 | | 0.325104 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | 0.859879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.077621 Printed all double excitations greater than 0.184323 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096916 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098159 2.671055 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098159 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098159 2.671048 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 -199.337252519057955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7247 % Double Excitation Contribution (+/-): 0.2143 % / 2.0610 % ||T1||/||T2|| : 6.5536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 119 | | 0.973267 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 9 17 3 3 | 39 73 | (-) 53913 | -0.110044 | | 7 5 1 1 | 5 18 2 3 | 20 74 | (-) 54040 | 0.033096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197712 Printed all double excitations greater than 0.030168 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.887196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2803131262 7.6277081759 2 0.6915168093 18.8171295853 3 0.8838570464 24.0509736752 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.155098591790676 @@ 4 2 -198.743894908691146 @@ 4 3 -198.551554671620153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6277 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0500 % Double Excitation Contribution : 99.9500 % ||T1||/||T2|| : 0.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.007628 | | 3 2 | 1 1 | 25 | | 0.007628 | | 6 7 | 1 1 | 86 | | -0.011557 | | 7 6 | 1 1 | 71 | | -0.011557 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.871756 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.443687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.004471 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3194 % Double Excitation Contribution : 99.6806 % ||T1||/||T2|| : 0.0566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.035261 | | 3 2 | 1 1 | 25 | | 0.035261 | | 6 7 | 1 1 | 86 | | 0.015544 | | 7 6 | 1 1 | 71 | | 0.015544 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.439503 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.866161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.011302 Printed all double excitations greater than 0.199680 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0011 % Double Excitation Contribution : 9.9989 % ||T1||/||T2|| : 3.0002 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.605097 | | 3 2 | 1 1 | 25 | | 0.605098 | | 6 7 | 1 1 | 86 | | 0.286141 | | 7 6 | 1 1 | 71 | | 0.286141 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.078200 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.078200 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.147476 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.147475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.189738 Printed all double excitations greater than 0.063242 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= 0.883857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.280426 7.630773 2 0.691768 18.823952 3 0.883860 24.051052 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.551551777042050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.6308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0500 % Double Excitation Contribution : 99.9500 % ||T1||/||T2|| : 0.0224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.007630 | | 3 2 | 1 1 | 25 | | 0.007630 | | 6 7 | 1 1 | 86 | | -0.011557 | | 7 6 | 1 1 | 71 | | -0.011557 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.871697 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.443801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.004472 Printed all double excitations greater than 0.199950 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3205 % Double Excitation Contribution : 99.6795 % ||T1||/||T2|| : 0.0567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.035324 | | 3 2 | 1 1 | 25 | | 0.035324 | | 6 7 | 1 1 | 86 | | 0.015576 | | 7 6 | 1 1 | 71 | | 0.015576 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.439597 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.866084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.011322 Printed all double excitations greater than 0.199679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0039 % Double Excitation Contribution : 9.9961 % ||T1||/||T2|| : 3.0006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.605112 | | 3 2 | 1 1 | 25 | | 0.605113 | | 6 7 | 1 1 | 86 | | 0.286132 | | 7 6 | 1 1 | 71 | | 0.286132 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 111 31 | 4491 | 0.078194 | | 3 5 1 6 | 1 9 3 1 | 31 119 | 17259 | 0.078194 | | 8 1 1 5 | 1 26 3 1 | 17 140 | 76249 | 0.147446 | | 2 2 7 6 | 2 1 1 1 | 87 169 | 79219 | 0.147446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.189741 Printed all double excitations greater than 0.063233 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= 0.691768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286579 7.798220 2 0.705211 19.189767 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= 0.705211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286168 7.787031 2 0.704328 19.165744 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= 0.704328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286195 7.787769 2 0.704386 19.167332 Converged root to diff. -0.000058 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.731025219671835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0518 % Double Excitation Contribution : 99.9482 % ||T1||/||T2|| : 0.0228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.007845 | | 3 2 | 1 1 | 25 | | 0.007845 | | 6 7 | 1 1 | 86 | | -0.011791 | | 7 6 | 1 1 | 71 | | -0.011791 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.868613 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.449256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.004552 Printed all double excitations greater than 0.199948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3841 % Double Excitation Contribution : 99.6159 % ||T1||/||T2|| : 0.0621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.038608 | | 3 2 | 1 1 | 25 | | 0.038608 | | 6 7 | 1 1 | 86 | | 0.017632 | | 7 6 | 1 1 | 71 | | 0.017632 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | 0.443422 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.862132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.012395 Printed all double excitations greater than 0.199616 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286195 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297852 8.104962 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297555 8.096883 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.297555 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.297563 8.097090 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.137849139500986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0553 % Double Excitation Contribution : 99.9447 % ||T1||/||T2|| : 0.0235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | 0.008227 | | 3 2 | 1 1 | 25 | | 0.008227 | | 6 7 | 1 1 | 86 | | -0.012238 | | 7 6 | 1 1 | 71 | | -0.012238 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | 17339 | -0.863292 | | 8 5 2 2 | 1 9 1 1 | 46 54 | 48800 | 0.458519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.004703 Printed all double excitations greater than 0.199945 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.873000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2646176824 7.2006134259 2 0.6155807240 16.7508035929 3 0.8539168083 23.2362583541 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -199.170794035532026 @@ 4 2 -198.819830993986187 @@ 4 3 -198.581494909679208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1849 % Double Excitation Contribution (+/-): 0.1036 % / 99.7114 % ||T1||/||T2|| : 0.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013028 | | 3 2 | 1 1 | 25 | | 0.013028 | | 6 7 | 1 1 | 86 | | 0.022852 | | 6 7 | 2 1 | 87 | | 0.009096 | | 7 6 | 1 1 | 71 | | -0.022852 | | 7 6 | 2 1 | 72 | | -0.009096 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.904873 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.368158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.008600 Printed all double excitations greater than 0.199815 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7062 % Double Excitation Contribution (+/-): 0.1036 % / 99.1903 % ||T1||/||T2|| : 0.0843 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.053235 | | 3 2 | 1 1 | 25 | | 0.053234 | | 6 7 | 1 1 | 86 | | -0.017992 | | 7 6 | 1 1 | 71 | | 0.017992 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.364373 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.899022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.016807 Printed all double excitations greater than 0.199293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1295 % Double Excitation Contribution (+/-): 5.2803 % / 93.5902 % ||T1||/||T2|| : 0.1069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.057357 | | 3 2 | 1 1 | 25 | | 0.057343 | | 6 7 | 1 1 | 86 | | -0.047546 | | 7 6 | 1 1 | 71 | | 0.047527 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.427928 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.427924 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (+) 17485 | 0.206160 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.483198 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.483205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.021256 Printed all double excitations greater than 0.198867 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= 0.853917 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265335 7.220135 2 0.616987 16.789080 3 0.854550 23.253491 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= 0.854550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265311 7.219493 2 0.616941 16.787826 3 0.854529 23.252930 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -198.580882237935100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1857 % Double Excitation Contribution (+/-): 0.1036 % / 99.7108 % ||T1||/||T2|| : 0.0431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013065 | | 3 2 | 1 1 | 25 | | 0.013065 | | 6 7 | 1 1 | 86 | | 0.022911 | | 6 7 | 2 1 | 87 | | 0.009097 | | 7 6 | 1 1 | 71 | | -0.022910 | | 7 6 | 2 1 | 72 | | -0.009097 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.904423 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.369163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.008618 Printed all double excitations greater than 0.199814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7169 % Double Excitation Contribution (+/-): 0.1035 % / 99.1796 % ||T1||/||T2|| : 0.0850 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.053629 | | 3 2 | 1 1 | 25 | | 0.053629 | | 6 7 | 1 1 | 86 | | -0.018256 | | 7 6 | 1 1 | 71 | | 0.018256 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.365196 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.898464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.016934 Printed all double excitations greater than 0.199282 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1786 % Double Excitation Contribution (+/-): 5.2108 % / 93.6106 % ||T1||/||T2|| : 0.1092 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.058848 | | 3 2 | 1 1 | 25 | | 0.058832 | | 6 7 | 1 1 | 86 | | -0.048270 | | 7 6 | 1 1 | 71 | | 0.048263 | +-----------------------------------------------------------------------------+ | 8 1 6 2 | 1 9 1 1 | 111 54 | (-) 7849 | 0.428431 | | 4 5 2 6 | 1 9 1 1 | 46 119 | (-) 17274 | 0.428426 | | 8 5 6 6 | 1 10 1 1 | 111 120 | (+) 17485 | 0.204621 | | 4 5 6 2 | 1 9 1 1 | 112 54 | (-) 48866 | -0.483022 | | 8 1 2 6 | 1 9 1 1 | 46 120 | (-) 58436 | -0.483028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.021712 Printed all double excitations greater than 0.198818 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= 0.616941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273603 7.445119 2 0.632981 17.224292 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= 0.632981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273078 7.430826 2 0.631978 17.196989 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= 0.631978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273111 7.431722 2 0.632040 17.198691 Converged root to diff. -0.000063 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.803371420790626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1944 % Double Excitation Contribution (+/-): 0.1028 % / 99.7027 % ||T1||/||T2|| : 0.0441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.013534 | | 3 2 | 1 1 | 25 | | 0.013534 | | 6 7 | 1 1 | 86 | | 0.023547 | | 6 7 | 2 1 | 87 | | 0.009117 | | 7 6 | 1 1 | 71 | | -0.023547 | | 7 6 | 2 1 | 72 | | -0.009117 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.899599 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.379752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.008819 Printed all double excitations greater than 0.199805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8509 % Double Excitation Contribution (+/-): 0.1031 % / 99.0461 % ||T1||/||T2|| : 0.0926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.058316 | | 3 2 | 1 1 | 25 | | 0.058316 | | 6 7 | 1 1 | 86 | | -0.021338 | | 7 6 | 1 1 | 71 | | 0.021338 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | 0.373785 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.892408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.018448 Printed all double excitations greater than 0.199147 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283893 7.725134 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283893 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283596 7.717030 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.283596 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.283604 7.717254 Converged root to diff. -0.000008 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -199.151807846354615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2062 % Double Excitation Contribution (+/-): 0.1020 % / 99.6918 % ||T1||/||T2|| : 0.0455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 40 | | -0.014141 | | 3 2 | 1 1 | 25 | | 0.014141 | | 6 7 | 1 1 | 86 | | 0.024372 | | 6 7 | 2 1 | 87 | | 0.009145 | | 7 6 | 1 1 | 71 | | -0.024372 | | 7 6 | 2 1 | 72 | | -0.009145 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 9 1 1 | 111 119 | (-) 17339 | -0.893744 | | 8 5 2 2 | 1 9 1 1 | 46 54 | (-) 48800 | 0.392193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.009081 Printed all double excitations greater than 0.199794 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 91836 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.862962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4986431137 13.5687693507 2 0.6515924575 17.7307327107 3 0.7179727284 19.5370317646 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.936768604277574 @@ 5 2 -198.783819260433035 @@ 5 3 -198.717438989588175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4356 % Double Excitation Contribution : 7.5644 % ||T1||/||T2|| : 3.4957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.195500 | | 3 7 | 1 1 | 184 | | 0.195500 | | 5 1 | 1 3 | 57 | | 0.902735 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.115925 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.122302 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.122302 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.192287 Printed all double excitations greater than 0.055007 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3824 % Double Excitation Contribution : 99.6176 % ||T1||/||T2|| : 0.0620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.039300 | | 3 7 | 1 1 | 184 | | 0.039300 | | 6 2 | 1 1 | 85 | | -0.015740 | | 7 3 | 1 1 | 100 | | 0.015740 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.685472 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.685472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.012368 Printed all double excitations greater than 0.199617 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2368 % Double Excitation Contribution : 94.7632 % ||T1||/||T2|| : 0.2351 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 | | 0.168476 | | 5 1 | 1 3 | 57 | | 0.149347 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.655902 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.655902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.045768 Printed all double excitations greater than 0.194693 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= 0.717973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500372 13.615812 2 0.662462 18.026516 3 0.727321 19.791403 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= 0.727321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500266 13.612922 2 0.661796 18.008389 3 0.726747 19.775797 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= 0.726747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500272 13.613085 2 0.661837 18.009503 3 0.726783 19.776759 Converged root to diff. -0.000035 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.708629159712075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5947 % Double Excitation Contribution : 7.4053 % ||T1||/||T2|| : 3.5361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.198110 | | 3 7 | 1 1 | 184 | | 0.198110 | | 5 1 | 1 3 | 57 | | 0.902241 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.116418 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.118732 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.118732 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.192452 Printed all double excitations greater than 0.054425 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4630 % Double Excitation Contribution : 99.5370 % ||T1||/||T2|| : 0.0682 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.043682 | | 3 7 | 1 1 | 184 | | 0.043682 | | 6 2 | 1 1 | 85 | | -0.016749 | | 7 3 | 1 1 | 100 | | 0.016749 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.684321 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.684321 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.013609 Printed all double excitations greater than 0.199536 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1818 % Double Excitation Contribution : 94.8182 % ||T1||/||T2|| : 0.2338 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 | | 0.171705 | | 5 1 | 1 3 | 57 | | 0.143519 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.655287 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | -0.655287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.045527 Printed all double excitations greater than 0.194749 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= 0.661837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500986 13.632531 2 0.666375 18.132983 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= 0.666375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500937 13.631200 2 0.666064 18.124532 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= 0.666064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.500941 13.631285 2 0.666086 18.125112 Converged root to diff. -0.000021 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.769326081277853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6600 % Double Excitation Contribution : 7.3400 % ||T1||/||T2|| : 3.5530 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.199185 | | 3 7 | 1 1 | 184 | | 0.199185 | | 5 1 | 1 3 | 57 | | 0.902031 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.116603 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.117253 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.117253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5012 % Double Excitation Contribution : 99.4988 % ||T1||/||T2|| : 0.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.045618 | | 3 7 | 1 1 | 184 | | 0.045618 | | 6 2 | 1 1 | 85 | | -0.017182 | | 7 3 | 1 1 | 100 | | 0.017182 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | -0.683829 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.683829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.014159 Printed all double excitations greater than 0.199498 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.500941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502605 13.676586 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.502605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.502591 13.676188 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.932821051142412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8061 % Double Excitation Contribution : 7.1939 % ||T1||/||T2|| : 3.5918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.201780 | | 3 7 | 1 1 | 184 | | 0.201780 | | 5 1 | 1 3 | 57 | | 0.901445 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 28 3 3 3 | 84 57 | 11172 | 0.116998 | | 2 1 5 2 | 15 1 2 1 | 111 46 | 45687 | 0.113904 | | 4 1 6 3 | 8 1 1 1 | 119 54 | 68179 | 0.113904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.192672 Printed all double excitations greater than 0.053643 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 183474 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.483388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2071492207 5.6368170336 2 0.3294034365 8.9635234717 3 0.3316171665 9.0237621276 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -199.228262497268901 @@ 5 2 -199.106008281444872 @@ 5 3 -199.103794551507519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3774 % Double Excitation Contribution (+/-): 0.1239 % / 0.4987 % ||T1||/||T2|| : 12.6342 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.977980 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003273 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.009026 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010498 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006461 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010698 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005721 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004480 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008486 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003516 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008486 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003516 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010113 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004170 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.010419 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012330 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004239 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005414 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005414 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008827 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004445 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.010012 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011235 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004004 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006169 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004562 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.005026 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006471 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004300 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003806 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003418 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004462 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005609 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003334 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003302 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005482 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003175 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003302 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005482 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003175 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003806 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003418 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004462 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005609 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003334 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003752 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003186 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003260 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003198 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003700 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007206 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003380 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003726 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003512 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003283 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004176 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003380 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003726 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003512 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003283 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004176 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003900 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004401 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003280 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004523 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004386 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005740 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003593 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003525 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004560 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004084 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.006065 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009242 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003280 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004523 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004386 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005740 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003593 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003525 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004560 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.006065 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009242 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004084 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007918 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004287 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004748 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003900 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009957 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003728 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004163 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011675 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004762 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004237 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005624 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003354 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007918 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004287 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004748 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003900 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009957 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003728 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004163 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011675 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004762 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004237 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005624 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.003156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2882 % Double Excitation Contribution (+/-): 0.0960 % / 99.6158 % ||T1||/||T2|| : 0.0538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.030512 | | 3 7 | 1 1 | 184 | | -0.030512 | | 6 2 | 1 1 | 85 | | -0.016720 | | 7 3 | 1 1 | 100 | | 0.016720 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.690907 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.690907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.010738 Printed all double excitations greater than 0.199712 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7391 % Double Excitation Contribution (+/-): 0.0926 % / 99.1683 % ||T1||/||T2|| : 0.0863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.030598 | | 3 7 | 1 1 | 184 | | -0.030598 | | 5 1 | 1 3 | 57 | | -0.064647 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.689292 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.689292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.017194 Printed all double excitations greater than 0.199260 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= 0.331617 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207393 5.643437 2 0.332936 9.059640 3 0.335132 9.119395 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= 0.335132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207388 5.643323 2 0.332857 9.057486 3 0.335053 9.117253 Converged root to diff. 0.000079 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -199.100358840780530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3805 % Double Excitation Contribution (+/-): 0.1236 % / 0.4959 % ||T1||/||T2|| : 12.6656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.977986 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003272 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.009004 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010471 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006452 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010687 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005718 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004478 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008474 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003519 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008474 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003519 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010102 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004167 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.010403 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012286 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004238 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005392 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005392 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008815 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004436 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009993 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011226 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004002 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006166 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004560 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.005011 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006459 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004293 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003784 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003414 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004443 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005586 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003330 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003301 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005475 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003173 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003301 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005475 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003173 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003784 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003414 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004443 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005586 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003330 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003752 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003190 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003261 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003192 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003702 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007182 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003381 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003729 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003508 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003282 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004182 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003381 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003729 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003508 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003282 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004182 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003905 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004401 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003264 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004515 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004382 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005747 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003589 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003524 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004560 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004082 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.006054 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009223 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003264 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004515 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004382 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005747 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003589 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003524 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004560 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.006054 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009223 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004082 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007890 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004285 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004737 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003894 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009919 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003728 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004145 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011360 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004695 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004219 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005614 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003351 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007890 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004285 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004737 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003894 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009919 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003728 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004145 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011360 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004695 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004219 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005614 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2957 % Double Excitation Contribution (+/-): 0.0956 % / 99.6087 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.031006 | | 3 7 | 1 1 | 184 | | -0.031006 | | 6 2 | 1 1 | 85 | | -0.016903 | | 7 3 | 1 1 | 100 | | 0.016903 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.690831 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.690831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.010876 Printed all double excitations greater than 0.199704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7277 % Double Excitation Contribution (+/-): 0.0922 % / 99.1801 % ||T1||/||T2|| : 0.0856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | -0.031123 | | 3 7 | 1 1 | 184 | | -0.031123 | | 5 1 | 1 3 | 57 | | -0.063161 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.689281 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.689281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.017061 Printed all double excitations greater than 0.199271 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= 0.332857 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207391 5.643396 2 0.332908 9.058881 Converged root to diff. -0.000051 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -199.102503956468240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3805 % Double Excitation Contribution (+/-): 0.1236 % / 0.4959 % ||T1||/||T2|| : 12.6656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.977986 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003272 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.009004 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010471 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006452 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010687 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005718 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004478 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008474 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003519 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008474 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003519 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010102 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004167 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.010403 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012286 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004238 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005392 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005392 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008815 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004436 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009993 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011226 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004002 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006166 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004560 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.005011 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006459 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004293 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003784 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003414 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004443 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005586 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003330 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003301 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005475 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003173 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003301 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005475 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003173 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003784 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003414 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004443 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005586 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003330 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003752 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003190 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003261 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003192 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003702 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007182 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003381 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003729 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003508 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003282 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004182 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003381 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003729 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003508 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003282 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004182 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003905 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004401 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003264 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004515 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004382 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005747 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003589 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003524 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004560 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004082 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.006054 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009223 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003264 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004515 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004382 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005747 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003589 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003524 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004560 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.006054 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009223 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004082 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007890 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004285 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004737 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003894 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009919 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003728 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004145 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011360 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004695 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004219 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005614 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003351 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007890 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004285 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004737 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003894 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009919 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003728 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004145 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011360 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004695 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004219 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005614 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.003148 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2957 % Double Excitation Contribution (+/-): 0.0956 % / 99.6087 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 169 | | 0.031006 | | 3 7 | 1 1 | 184 | | -0.031006 | | 6 2 | 1 1 | 85 | | -0.016903 | | 7 3 | 1 1 | 100 | | 0.016903 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | 0.690831 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.690831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.010876 Printed all double excitations greater than 0.199704 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207391 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207581 5.648555 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207580 5.648550 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 -199.227831329330428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3821 % Double Excitation Contribution (+/-): 0.1234 % / 0.4945 % ||T1||/||T2|| : 12.6826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 57 | | 0.977986 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 29 | (-) 5545 | 0.003271 | | 5 1 1 1 | 27 2 1 2 | 27 29 | (-) 5571 | 0.008985 | | 5 1 1 1 | 28 2 1 2 | 28 29 | (-) 5572 | -0.010448 | | 5 1 1 1 | 2 2 2 2 | 30 29 | (-) 5574 | 0.006446 | | 5 1 1 1 | 3 2 2 2 | 31 29 | (-) 5575 | 0.010678 | | 5 1 1 1 | 9 2 2 2 | 37 29 | (-) 5581 | 0.005716 | | 5 1 1 1 | 10 2 2 2 | 38 29 | (-) 5582 | -0.004477 | | 5 1 1 1 | 27 2 2 2 | 55 29 | (-) 5599 | 0.008463 | | 5 1 1 1 | 4 2 3 2 | 60 29 | (-) 5604 | -0.003519 | | 5 1 1 1 | 14 2 3 2 | 70 29 | (-) 5614 | 0.008463 | | 5 1 1 1 | 19 2 3 2 | 75 29 | (-) 5619 | -0.003519 | | 5 1 1 1 | 2 3 1 3 | 2 57 | (-) 11090 | 0.010092 | | 5 1 1 1 | 3 3 1 3 | 3 57 | (-) 11091 | 0.004164 | | 5 1 1 1 | 4 3 1 3 | 4 57 | (-) 11092 | 0.010389 | | 5 1 1 1 | 28 3 3 3 | 84 57 | (-) 11172 | 0.012247 | | 5 1 1 1 | 1 4 1 3 | 1 58 | (-) 11287 | 0.004237 | | 5 1 1 1 | 25 4 1 3 | 25 58 | (-) 11311 | -0.005375 | | 5 1 1 1 | 27 4 1 3 | 27 58 | (-) 11313 | -0.003147 | | 5 1 1 1 | 12 4 2 3 | 40 58 | (-) 11326 | -0.005375 | | 5 1 1 1 | 14 4 2 3 | 42 58 | (-) 11328 | -0.003147 | | 5 1 1 1 | 27 4 3 3 | 83 58 | (-) 11369 | 0.008803 | | 5 1 1 1 | 28 4 3 3 | 84 58 | (-) 11370 | 0.004430 | | 5 1 1 1 | 26 5 3 3 | 82 59 | (-) 11566 | -0.009976 | | 5 1 1 1 | 23 8 3 3 | 79 62 | (-) 12157 | 0.011217 | | 5 1 1 1 | 22 9 3 3 | 78 63 | (-) 12354 | -0.004000 | | 5 1 1 1 | 18 13 3 3 | 74 67 | (-) 13142 | 0.006164 | | 5 1 1 1 | 17 14 3 3 | 73 68 | (-) 13339 | 0.004558 | | 6 1 2 1 | 1 3 1 3 | 85 57 | (+) 11173 | -0.004998 | | 7 1 3 1 | 13 2 1 2 | 112 29 | (-) 5656 | -0.006449 | | 7 1 3 1 | 14 2 1 2 | 113 29 | (-) 5657 | -0.004289 | | 7 1 3 1 | 13 3 1 3 | 112 57 | (-) 11200 | -0.003767 | | 7 1 3 1 | 14 3 1 3 | 113 57 | (-) 11201 | -0.003411 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (+) 11397 | 0.004428 | | 7 1 3 1 | 12 4 1 3 | 111 58 | (-) 11397 | -0.005569 | | 7 1 3 1 | 9 7 1 3 | 108 61 | (-) 11988 | 0.003327 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (+) 5685 | 0.003299 | | 1 1 5 1 | 27 2 1 2 | 141 29 | (-) 5685 | -0.005472 | | 1 1 5 1 | 1 2 2 2 | 142 29 | (-) 5686 | 0.003173 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (+) 5700 | 0.003299 | | 1 1 5 1 | 15 2 2 2 | 156 29 | (-) 5700 | -0.005472 | | 1 1 5 1 | 16 2 2 2 | 157 29 | (-) 5701 | 0.003173 | | 1 1 5 1 | 13 3 1 3 | 127 57 | (-) 11215 | -0.003767 | | 1 1 5 1 | 14 3 1 3 | 128 57 | (-) 11216 | -0.003411 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (+) 11412 | 0.004428 | | 1 1 5 1 | 12 4 1 3 | 126 58 | (-) 11412 | -0.005569 | | 1 1 5 1 | 9 7 1 3 | 123 61 | (-) 12003 | 0.003327 | | 2 1 6 1 | 5 2 1 3 | 173 56 | (+) 11063 | 0.003752 | | 2 1 6 1 | 7 2 1 3 | 175 56 | (+) 11065 | 0.003193 | | 2 1 6 1 | 8 2 1 3 | 176 56 | (+) 11066 | -0.003261 | | 2 1 6 1 | 1 3 1 3 | 169 57 | (-) 11257 | -0.003188 | | 3 1 7 1 | 14 2 1 3 | 197 56 | (-) 11087 | 0.003702 | | 3 1 7 1 | 15 2 1 3 | 198 56 | (-) 11088 | 0.007165 | | 5 2 1 2 | 27 5 2 1 | 55 86 | (-) 16885 | 0.003378 | | 5 2 1 2 | 26 6 2 1 | 54 87 | (-) 17082 | -0.003729 | | 2 2 6 2 | 2 3 1 1 | 170 84 | (-) 16604 | -0.003506 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (+) 16608 | -0.003280 | | 2 2 6 2 | 6 3 1 1 | 174 84 | (-) 16608 | -0.004186 | | 5 3 1 3 | 12 5 2 1 | 40 101 | (-) 19840 | 0.003378 | | 5 3 1 3 | 11 6 2 1 | 39 102 | (-) 20037 | -0.003729 | | 1 3 5 3 | 14 3 2 1 | 155 99 | (-) 19559 | -0.003506 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (+) 19563 | -0.003280 | | 1 3 5 3 | 18 3 2 1 | 159 99 | (-) 19563 | -0.004186 | | 1 5 5 5 | 3 2 1 2 | 117 141 | (-) 27837 | -0.003908 | | 3 5 7 5 | 14 2 1 2 | 197 141 | (-) 27917 | -0.004402 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (+) 33152 | -0.003253 | | 6 6 2 6 | 2 1 1 1 | 86 168 | (-) 33152 | -0.004509 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (+) 33156 | -0.004378 | | 6 6 2 6 | 6 1 1 1 | 90 168 | (-) 33156 | -0.005752 | | 6 6 2 6 | 3 2 1 1 | 87 169 | (+) 33351 | -0.003587 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (+) 33550 | -0.003524 | | 6 6 2 6 | 4 3 1 1 | 88 170 | (-) 33550 | -0.004560 | | 1 6 5 6 | 23 7 2 1 | 164 174 | (-) 34418 | 0.004081 | | 2 6 6 6 | 2 1 1 1 | 170 168 | (-) 33236 | -0.006044 | | 2 6 6 6 | 1 2 1 1 | 169 169 | (-) 33433 | -0.009211 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (+) 36107 | -0.003253 | | 5 7 1 7 | 15 1 3 1 | 71 183 | (-) 36107 | -0.004509 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (+) 36111 | -0.004378 | | 5 7 1 7 | 19 1 3 1 | 75 183 | (-) 36111 | -0.005752 | | 5 7 1 7 | 16 2 3 1 | 72 184 | (+) 36306 | -0.003587 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (+) 36505 | -0.003524 | | 5 7 1 7 | 17 3 3 1 | 73 185 | (-) 36505 | -0.004560 | | 1 7 5 7 | 14 1 2 1 | 155 183 | (-) 36191 | -0.006044 | | 1 7 5 7 | 13 2 2 1 | 154 184 | (-) 36388 | -0.009211 | | 1 7 5 7 | 8 7 2 1 | 149 189 | (-) 37373 | 0.004081 | | 2 2 5 1 | 15 1 2 3 | 111 31 | (-) 43497 | -0.007860 | | 2 2 5 1 | 15 3 2 3 | 111 33 | (-) 43789 | -0.004281 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (+) 45593 | 0.004729 | | 6 1 1 2 | 2 1 2 1 | 17 46 | (-) 45593 | 0.003891 | | 6 1 1 2 | 1 1 3 1 | 31 46 | (-) 45607 | 0.009882 | | 6 1 1 2 | 4 1 3 1 | 34 46 | (-) 45610 | 0.003727 | | 6 1 1 2 | 1 2 3 1 | 31 47 | (+) 45753 | -0.004131 | | 2 1 5 2 | 15 1 2 1 | 111 46 | (-) 45687 | -0.011294 | | 1 1 6 2 | 1 1 1 1 | 112 46 | (-) 45688 | -0.004661 | | 2 6 5 5 | 15 2 2 2 | 111 97 | (+) 53133 | 0.004206 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (+) 53279 | 0.005606 | | 2 6 5 5 | 15 3 2 2 | 111 98 | (-) 53279 | -0.003347 | | 4 3 6 1 | 8 1 1 3 | 119 31 | (-) 64821 | -0.007860 | | 4 3 6 1 | 8 3 1 3 | 119 33 | (-) 65113 | -0.004281 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (+) 68077 | 0.004729 | | 7 1 1 3 | 2 1 2 1 | 17 54 | (-) 68077 | 0.003891 | | 7 1 1 3 | 1 1 3 1 | 31 54 | (-) 68091 | 0.009882 | | 7 1 1 3 | 4 1 3 1 | 34 54 | (-) 68094 | 0.003727 | | 7 1 1 3 | 1 2 3 1 | 31 55 | (+) 68237 | -0.004131 | | 4 1 6 3 | 8 1 1 1 | 119 54 | (-) 68179 | -0.011294 | | 1 1 7 3 | 1 1 1 1 | 120 54 | (-) 68180 | -0.004661 | | 4 7 6 5 | 8 2 1 2 | 119 97 | (+) 74457 | 0.004206 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (+) 74603 | 0.005606 | | 4 7 6 5 | 8 3 1 2 | 119 98 | (-) 74603 | -0.003347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.199381 Printed all double excitations greater than 0.003144 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.761470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159850489 5.8772521503 2 0.6120018612 16.6534177834 3 0.6903757571 18.7860799761 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.219426669040530 @@ 6 2 -198.823409856740682 @@ 6 3 -198.745035960868478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6102 % Double Excitation Contribution : 22.3898 % ||T1||/||T2|| : 1.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.870010 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.429040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.176193 Printed all double excitations greater than 0.094636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0617 % Double Excitation Contribution : 82.9383 % ||T1||/||T2|| : 0.4536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.092066 | | 5 2 | 1 1 | 46 | | 0.391135 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.859086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.082612 Printed all double excitations greater than 0.182141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0875 % Double Excitation Contribution : 7.9125 % ||T1||/||T2|| : 3.4115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.945821 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.168929 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.057827 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.060930 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.059617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191924 Printed all double excitations greater than 0.056258 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= 0.690376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216395 5.888406 2 0.614165 16.712275 3 0.690317 18.784486 Converged root to diff. 0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.745094527049815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7947 % Double Excitation Contribution : 22.2053 % ||T1||/||T2|| : 1.8717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.871063 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.427003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.176403 Printed all double excitations greater than 0.094245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9930 % Double Excitation Contribution : 83.0070 % ||T1||/||T2|| : 0.4525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.092858 | | 5 2 | 1 1 | 46 | | 0.389989 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.859305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.082445 Printed all double excitations greater than 0.182216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1565 % Double Excitation Contribution : 7.8435 % ||T1||/||T2|| : 3.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.946162 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | 8222 | 0.167903 | | 5 5 1 6 | 22 15 1 1 | 22 125 | 24574 | -0.057509 | | 5 5 2 5 | 4 12 1 2 | 49 151 | 50857 | -0.060513 | | 1 5 6 5 | 24 12 1 2 | 135 151 | 50943 | -0.059344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191996 Printed all double excitations greater than 0.056012 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= 0.614165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216821 5.899999 2 0.616397 16.773028 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= 0.616397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216809 5.899676 2 0.616333 16.771276 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.819078637554867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9782 % Double Excitation Contribution : 22.0218 % ||T1||/||T2|| : 1.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.872109 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.424977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.176611 Printed all double excitations greater than 0.093855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9253 % Double Excitation Contribution : 83.0747 % ||T1||/||T2|| : 0.4514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.093723 | | 5 2 | 1 1 | 46 | | 0.388832 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | -0.859523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.082281 Printed all double excitations greater than 0.182291 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218846 5.955091 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218836 5.954839 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -199.216575397783544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8299 % Double Excitation Contribution : 21.1701 % ||T1||/||T2|| : 1.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.876946 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | 8287 | 0.415433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.177572 Printed all double excitations greater than 0.092022 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.691043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2014789532 5.4825212064 2 0.5322929835 14.4844288854 3 0.6749313664 18.3658167266 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -199.233932764758492 @@ 6 2 -198.903118734516227 @@ 6 3 -198.760480351575694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4357 % Double Excitation Contribution (+/-): 0.1634 % / 4.4008 % ||T1||/||T2|| : 4.5727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.962366 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.185628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1837 % Double Excitation Contribution (+/-): 2.5479 % / 65.2684 % ||T1||/||T2|| : 0.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.156283 | | 5 2 | 1 1 | 46 | | 0.523895 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.766025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.113461 Printed all double excitations greater than 0.164701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3771 % Double Excitation Contribution (+/-): 0.6939 % / 1.9290 % ||T1||/||T2|| : 6.0931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.964723 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.083486 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059321 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.032410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032391 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= 0.674931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201544 5.484279 2 0.532819 14.498739 3 0.674912 18.365287 Converged root to diff. 0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.760499834391936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4465 % Double Excitation Contribution (+/-): 0.1634 % / 4.3901 % ||T1||/||T2|| : 4.5783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.962427 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.185356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1628 % Double Excitation Contribution (+/-): 2.5481 % / 65.2891 % ||T1||/||T2|| : 0.6886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.156592 | | 5 2 | 1 1 | 46 | | 0.523573 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.766110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.113424 Printed all double excitations greater than 0.164727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3818 % Double Excitation Contribution (+/-): 0.6923 % / 1.9258 % ||T1||/||T2|| : 6.0987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 112 | | 0.964758 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 5 12 1 3 | 104 42 | (-) 8222 | 0.083395 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (+) 37828 | -0.059238 | | 6 1 1 1 | 14 8 1 3 | 14 62 | (-) 37828 | 0.032378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032362 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= 0.532819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202099 5.499403 2 0.537281 14.620169 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= 0.537281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202088 5.499089 2 0.537147 14.616526 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= 0.537147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202088 5.499095 2 0.537151 14.616632 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.898260367920642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5343 % Double Excitation Contribution (+/-): 0.1633 % / 4.3024 % ||T1||/||T2|| : 4.6252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.962911 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.183160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0009 % Double Excitation Contribution (+/-): 2.5465 % / 65.4526 % ||T1||/||T2|| : 0.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 113 | | -0.159360 | | 5 2 | 1 1 | 46 | | 0.520907 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | -0.766788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.113139 Printed all double excitations greater than 0.164923 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203290 5.531790 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203290 5.531798 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 -199.232121892671699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7130 % Double Excitation Contribution (+/-): 0.1632 % / 4.1239 % ||T1||/||T2|| : 4.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 46 | | 0.963895 | +-----------------------------------------------------------------------------+ | 2 2 6 1 | 1 12 1 3 | 169 42 | (-) 8287 | 0.178592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041410 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 87016 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.761470 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2159850489 5.8772521503 2 0.6120018612 16.6534177834 3 0.6903757571 18.7860799761 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.219426669040530 @@ 7 2 -198.823409856740653 @@ 7 3 -198.745035960868478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.6102 % Double Excitation Contribution : 22.3898 % ||T1||/||T2|| : 1.8618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.870010 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.429040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.176193 Printed all double excitations greater than 0.094636 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.0617 % Double Excitation Contribution : 82.9383 % ||T1||/||T2|| : 0.4536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.092066 | | 5 3 | 1 1 | 54 | | 0.391135 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.859086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9484 Printed all single excitations greater than 0.082612 Printed all double excitations greater than 0.182141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0875 % Double Excitation Contribution : 7.9125 % ||T1||/||T2|| : 3.4115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.945821 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.168929 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.057827 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.060930 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.059617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.191924 Printed all double excitations greater than 0.056258 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= 0.690376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216395 5.888406 2 0.614165 16.712275 3 0.690317 18.784486 Converged root to diff. 0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.745094527049815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.7947 % Double Excitation Contribution : 22.2053 % ||T1||/||T2|| : 1.8717 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.871063 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.427003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.176403 Printed all double excitations greater than 0.094245 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9930 % Double Excitation Contribution : 83.0070 % ||T1||/||T2|| : 0.4525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.092858 | | 5 3 | 1 1 | 54 | | 0.389989 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.859305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.082445 Printed all double excitations greater than 0.182216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.7845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1565 % Double Excitation Contribution : 7.8435 % ||T1||/||T2|| : 3.4278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.946162 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | 8230 | 0.167903 | | 5 5 1 7 | 14 18 2 1 | 42 136 | 26772 | -0.057509 | | 7 5 1 5 | 4 23 3 2 | 34 162 | 67048 | -0.060513 | | 1 5 7 5 | 1 23 1 2 | 120 162 | 67134 | -0.059344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.191996 Printed all double excitations greater than 0.056012 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= 0.614165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216821 5.899999 2 0.616397 16.773028 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= 0.616397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216809 5.899676 2 0.616333 16.771276 Converged root to diff. 0.000064 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.819078637554867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9782 % Double Excitation Contribution : 22.0218 % ||T1||/||T2|| : 1.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.872109 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.424977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.176611 Printed all double excitations greater than 0.093855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.9253 % Double Excitation Contribution : 83.0747 % ||T1||/||T2|| : 0.4514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.093723 | | 5 3 | 1 1 | 54 | | 0.388832 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | -0.859523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9480 Printed all single excitations greater than 0.082281 Printed all double excitations greater than 0.182291 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216809 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218846 5.955091 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.218846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218836 5.954839 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -199.216575397783544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8299 % Double Excitation Contribution : 21.1701 % ||T1||/||T2|| : 1.9297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.876946 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | 8295 | 0.415433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.177572 Printed all double excitations greater than 0.092022 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 173886 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.691043 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2014789532 5.4825212064 2 0.5322929835 14.4844288854 3 0.6749313664 18.3658167266 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -199.233932764758464 @@ 7 2 -198.903118734516227 @@ 7 3 -198.760480351575694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4357 % Double Excitation Contribution (+/-): 0.1634 % / 4.4008 % ||T1||/||T2|| : 4.5727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.962366 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.185628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195382 Printed all double excitations greater than 0.042728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1837 % Double Excitation Contribution (+/-): 2.5479 % / 65.2684 % ||T1||/||T2|| : 0.6889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.156283 | | 5 3 | 1 1 | 54 | | 0.523895 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.766025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9411 Printed all single excitations greater than 0.113461 Printed all double excitations greater than 0.164701 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3771 % Double Excitation Contribution (+/-): 0.6939 % / 1.9290 % ||T1||/||T2|| : 6.0931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.964723 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.083486 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059321 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.032410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197360 Printed all double excitations greater than 0.032391 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= 0.674931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201544 5.484279 2 0.532819 14.498739 3 0.674912 18.365287 Converged root to diff. 0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.760499834391936 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4465 % Double Excitation Contribution (+/-): 0.1634 % / 4.3901 % ||T1||/||T2|| : 4.5783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.962427 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.185356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.195393 Printed all double excitations greater than 0.042678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.1628 % Double Excitation Contribution (+/-): 2.5481 % / 65.2891 % ||T1||/||T2|| : 0.6886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.156592 | | 5 3 | 1 1 | 54 | | 0.523573 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.766110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9410 Printed all single excitations greater than 0.113424 Printed all double excitations greater than 0.164727 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.3653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3818 % Double Excitation Contribution (+/-): 0.6923 % / 1.9258 % ||T1||/||T2|| : 6.0987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 120 | | 0.964758 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 13 12 1 3 | 112 42 | (-) 8230 | 0.083395 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (+) 54004 | -0.059238 | | 1 1 7 1 | 11 18 1 3 | 130 72 | (-) 54004 | 0.032378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.197364 Printed all double excitations greater than 0.032362 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= 0.532819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202099 5.499403 2 0.537281 14.620169 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= 0.537281 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202088 5.499089 2 0.537147 14.616526 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= 0.537147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202088 5.499095 2 0.537151 14.616632 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.898260367920642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5343 % Double Excitation Contribution (+/-): 0.1633 % / 4.3024 % ||T1||/||T2|| : 4.6252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.962911 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.183160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.195483 Printed all double excitations greater than 0.042265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.0009 % Double Excitation Contribution (+/-): 2.5465 % / 65.4526 % ||T1||/||T2|| : 0.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 121 | | -0.159360 | | 5 3 | 1 1 | 54 | | 0.520907 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | -0.766788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9406 Printed all single excitations greater than 0.113139 Printed all double excitations greater than 0.164923 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.202088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203290 5.531790 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203290 5.531798 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 -199.232121892671699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5318 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7130 % Double Excitation Contribution (+/-): 0.1632 % / 4.1239 % ||T1||/||T2|| : 4.7251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 54 | | 0.963895 | +-----------------------------------------------------------------------------+ | 2 3 6 1 | 9 12 1 3 | 177 42 | (-) 8295 | 0.178592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.195666 Printed all double excitations greater than 0.041410 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 82232 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.796439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3187795683 8.6744333112 2 0.6567244399 17.8703810530 3 0.7935993559 21.5949369829 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.116632149685358 @@ 8 2 -198.778687278124607 @@ 8 3 -198.641812362056868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0662 % Double Excitation Contribution : 99.9338 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.014343 | | 3 6 | 1 1 | 71 | | 0.014343 | | 6 3 | 1 1 | 40 | | 0.008281 | | 7 2 | 1 1 | 25 | | -0.008281 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.692107 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.692107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.005145 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4197 % Double Excitation Contribution : 99.5803 % ||T1||/||T2|| : 0.0649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.041374 | | 3 6 | 1 1 | 71 | | -0.041374 | | 6 3 | 1 1 | 40 | | -0.016241 | | 7 2 | 1 1 | 25 | | -0.016241 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.684903 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.684903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.012957 Printed all double excitations greater than 0.199580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1446 % Double Excitation Contribution : 7.8554 % ||T1||/||T2|| : 3.4249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.673389 | | 3 6 | 1 1 | 71 | | 0.673389 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.123690 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.123690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191984 Printed all double excitations greater than 0.056055 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= 0.793599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318857 8.676538 2 0.656938 17.876190 3 0.793593 21.594769 Converged root to diff. 0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.641818532086830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0662 % Double Excitation Contribution : 99.9338 % ||T1||/||T2|| : 0.0257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.014343 | | 3 6 | 1 1 | 71 | | 0.014343 | | 6 3 | 1 1 | 40 | | 0.008281 | | 7 2 | 1 1 | 25 | | -0.008281 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.692107 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.692107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.005145 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4214 % Double Excitation Contribution : 99.5786 % ||T1||/||T2|| : 0.0651 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.041467 | | 3 6 | 1 1 | 71 | | -0.041467 | | 6 3 | 1 1 | 40 | | -0.016254 | | 7 2 | 1 1 | 25 | | -0.016254 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.684885 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.684885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.012983 Printed all double excitations greater than 0.199578 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1441 % Double Excitation Contribution : 7.8559 % ||T1||/||T2|| : 3.4248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.673388 | | 3 6 | 1 1 | 71 | | 0.673388 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | 5625 | 0.123690 | | 6 3 2 2 | 12 5 1 1 | 96 29 | 5640 | 0.123690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.191983 Printed all double excitations greater than 0.056057 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= 0.656938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322476 8.775006 2 0.666709 18.142075 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= 0.666709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322224 8.768148 2 0.666042 18.123912 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= 0.666042 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322241 8.768617 2 0.666087 18.125159 Converged root to diff. -0.000046 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.769324353615929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0680 % Double Excitation Contribution : 99.9320 % ||T1||/||T2|| : 0.0261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.014606 | | 3 6 | 1 1 | 71 | | 0.014606 | | 6 3 | 1 1 | 40 | | 0.008370 | | 7 2 | 1 1 | 25 | | -0.008370 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.692036 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.692036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.005216 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5012 % Double Excitation Contribution : 99.4988 % ||T1||/||T2|| : 0.0710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.045620 | | 3 6 | 1 1 | 71 | | -0.045620 | | 6 3 | 1 1 | 40 | | -0.017176 | | 7 2 | 1 1 | 25 | | -0.017176 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.683832 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | -0.683832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.014159 Printed all double excitations greater than 0.199498 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322241 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330559 8.994966 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330370 8.989828 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330374 8.989944 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 -199.105037327117259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0724 % Double Excitation Contribution : 99.9276 % ||T1||/||T2|| : 0.0269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.015202 | | 3 6 | 1 1 | 71 | | 0.015202 | | 6 3 | 1 1 | 40 | | 0.008576 | | 7 2 | 1 1 | 25 | | -0.008576 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | 26489 | -0.691887 | | 3 1 5 2 | 15 9 2 1 | 111 54 | 48965 | 0.691887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.005381 Printed all double excitations greater than 0.199928 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 164364 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.794534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3214875476 8.7481211771 2 0.5675248931 15.4431379146 3 0.7781107191 21.1734697354 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -199.113924170357194 @@ 8 2 -198.867886824891258 @@ 8 3 -198.657300998880288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2711 % Double Excitation Contribution (+/-): 0.0970 % / 99.6319 % ||T1||/||T2|| : 0.0521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.029323 | | 3 6 | 1 1 | 71 | | -0.029323 | | 6 3 | 1 1 | 40 | | 0.016339 | | 7 2 | 1 1 | 25 | | 0.016339 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.691100 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.691100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.010413 Printed all double excitations greater than 0.199729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6553 % Double Excitation Contribution (+/-): 0.1114 % / 99.2332 % ||T1||/||T2|| : 0.0812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.048000 | | 3 6 | 1 1 | 71 | | 0.048000 | | 6 3 | 1 1 | 40 | | -0.024135 | | 7 2 | 1 1 | 25 | | 0.024135 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.684769 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.684769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.016191 Printed all double excitations greater than 0.199344 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5218 % Double Excitation Contribution (+/-): 0.6339 % / 1.8442 % ||T1||/||T2|| : 6.2731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.687481 | | 3 6 | 1 1 | 71 | | 0.687481 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.061865 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.061865 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042883 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197506 Printed all double excitations greater than 0.031484 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= 0.778111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321930 8.760173 2 0.568812 15.478155 3 0.778093 21.172987 Converged root to diff. 0.000018 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -198.657318726472852 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2721 % Double Excitation Contribution (+/-): 0.0969 % / 99.6310 % ||T1||/||T2|| : 0.0522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.029393 | | 3 6 | 1 1 | 71 | | -0.029393 | | 6 3 | 1 1 | 40 | | 0.016362 | | 7 2 | 1 1 | 25 | | 0.016362 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.691092 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.691092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.010432 Printed all double excitations greater than 0.199728 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6655 % Double Excitation Contribution (+/-): 0.1114 % / 99.2231 % ||T1||/||T2|| : 0.0819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.048430 | | 3 6 | 1 1 | 71 | | 0.048430 | | 6 3 | 1 1 | 40 | | -0.024293 | | 7 2 | 1 1 | 25 | | 0.024293 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.684627 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.684627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.016316 Printed all double excitations greater than 0.199333 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5267 % Double Excitation Contribution (+/-): 0.6327 % / 1.8406 % ||T1||/||T2|| : 6.2795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | 0.687507 | | 3 6 | 1 1 | 71 | | 0.687507 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 25 5 3 1 | 81 29 | (-) 5625 | 0.061789 | | 6 3 2 2 | 12 5 1 1 | 96 29 | (-) 5640 | 0.061789 | | 6 4 1 2 | 1 1 3 1 | 31 46 | (+) 26401 | -0.042834 | | 7 1 1 2 | 1 9 3 1 | 31 54 | (+) 48885 | -0.042834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197511 Printed all double excitations greater than 0.031453 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= 0.568812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.327326 8.906986 2 0.583953 15.890169 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= 0.583953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326950 8.896769 2 0.582931 15.862352 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= 0.582931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.326976 8.897457 2 0.583000 15.864226 Converged root to diff. -0.000069 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.852412127918257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2832 % Double Excitation Contribution (+/-): 0.0962 % / 99.6206 % ||T1||/||T2|| : 0.0533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.030168 | | 3 6 | 1 1 | 71 | | -0.030168 | | 6 3 | 1 1 | 40 | | 0.016611 | | 7 2 | 1 1 | 25 | | 0.016611 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690961 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.690961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.010644 Printed all double excitations greater than 0.199717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8010 % Double Excitation Contribution (+/-): 0.1112 % / 99.0878 % ||T1||/||T2|| : 0.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.053997 | | 3 6 | 1 1 | 71 | | 0.053997 | | 6 3 | 1 1 | 40 | | -0.025993 | | 7 2 | 1 1 | 25 | | 0.025993 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.683027 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | 0.683027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.017899 Printed all double excitations greater than 0.199197 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.326976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333040 9.062492 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332904 9.058779 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.332904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.332907 9.058862 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 -199.102504646079780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2960 % Double Excitation Contribution (+/-): 0.0955 % / 99.6084 % ||T1||/||T2|| : 0.0545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 86 | | -0.031029 | | 3 6 | 1 1 | 71 | | -0.031029 | | 6 3 | 1 1 | 40 | | 0.016904 | | 7 2 | 1 1 | 25 | | 0.016904 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 8 1 1 1 | 119 46 | (-) 26489 | -0.690827 | | 3 1 5 2 | 15 9 2 1 | 111 54 | (-) 48965 | -0.690827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.010882 Printed all double excitations greater than 0.199704 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.7566755134 Total MP2 energy: -199.4109874793 Total CC2 energy: -199.4212288722 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8735350 | 23.77010 | 191718.773 | 93.28 | | ^1Ag | 2 | 0.8740535 | 23.78420 | 191832.561 | 93.56 | | ^1Ag | 3 | 0.8893345 | 24.20002 | 195186.361 | 93.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8205865 | 22.32930 | 180097.925 | 98.56 | | ^3Ag | 2 | 0.8538245 | 23.23375 | 187392.822 | 98.72 | | ^3Ag | 3 | 0.8556818 | 23.28429 | 187800.446 | 97.98 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1455539 | 3.96072 | 31945.390 | 94.92 | | ^1B3u | 2 | 0.7445131 | 20.25923 | 163401.729 | 92.89 | | ^1B3u | 3 | 0.7751148 | 21.09195 | 170118.037 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1023850 | 2.78604 | 22470.903 | 98.62 | | ^3B3u | 2 | 0.7293217 | 19.84585 | 160067.606 | 98.02 | | ^3B3u | 3 | 0.7598122 | 20.67554 | 166759.492 | 96.08 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1455539 | 3.96072 | 31945.390 | 94.92 | | ^1B2u | 2 | 0.7445131 | 20.25923 | 163401.729 | 92.89 | | ^1B2u | 3 | 0.7751148 | 21.09195 | 170118.037 | 92.39 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1023850 | 2.78604 | 22470.903 | 98.62 | | ^3B2u | 2 | 0.7293217 | 19.84585 | 160067.606 | 98.02 | | ^3B2u | 3 | 0.7598122 | 20.67554 | 166759.492 | 96.08 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8735348 | 23.77009 | 191718.729 | 92.72 | | ^1B1g | 2 | 0.8749934 | 23.80978 | 192038.851 | 93.23 | | ^1B1g | 3 | 0.8985030 | 24.44951 | 197198.615 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8556816 | 23.28428 | 187800.401 | 97.98 | | ^3B1g | 2 | 0.8748569 | 23.80607 | 192008.886 | 97.14 | | ^3B1g | 3 | 0.8926784 | 24.29101 | 195920.256 | 96.36 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5181236 | 14.09886 | 113714.985 | 96.56 | | ^1B1u | 2 | 0.7746330 | 21.07884 | 170012.288 | 93.84 | | ^1B1u | 3 | 0.8308822 | 22.60946 | 182357.572 | 92.56 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2168069 | 5.89962 | 47583.608 | 99.51 | | ^3B1u | 2 | 0.7409326 | 20.16180 | 162615.908 | 97.99 | | ^3B1u | 3 | 0.7619379 | 20.73339 | 167226.042 | 97.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2514461 | 6.84220 | 55186.047 | 93.42 | | ^1B2g | 2 | 0.6700263 | 18.23234 | 147053.775 | 93.60 | | ^1B2g | 3 | 0.8436671 | 22.95735 | 185163.521 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2190457 | 5.96054 | 48074.967 | 98.40 | | ^3B2g | 2 | 0.6576956 | 17.89681 | 144347.489 | 97.59 | | ^3B2g | 3 | 0.8345198 | 22.70844 | 183155.920 | 97.08 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2514461 | 6.84220 | 55186.047 | 93.42 | | ^1B3g | 2 | 0.6700263 | 18.23234 | 147053.775 | 93.60 | | ^1B3g | 3 | 0.8436671 | 22.95735 | 185163.521 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2190457 | 5.96054 | 48074.967 | 98.40 | | ^3B3g | 2 | 0.6576956 | 17.89681 | 144347.489 | 97.59 | | ^3B3g | 3 | 0.8345198 | 22.70844 | 183155.920 | 97.08 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.7746334 | 21.07885 | 170012.376 | 93.84 | | ^1Au | 2 | 0.7761840 | 21.12104 | 170352.703 | 94.01 | | ^1Au | 3 | 0.9963901 | 27.11315 | 218682.356 | 92.18 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.7619402 | 20.73345 | 167226.552 | 97.70 | | ^3Au | 2 | 0.7763219 | 21.12479 | 170382.966 | 97.48 | | ^3Au | 3 | 0.9880547 | 26.88634 | 216852.944 | 96.64 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.5476938623 2 ^1Ag -198.5471754044 3 ^1Ag -198.5318943668 1 ^3Ag -198.6006423397 2 ^3Ag -198.5674043422 3 ^3Ag -198.5655470727 1 ^1B3u -199.2756749633 2 ^1B3u -198.6767158077 3 ^1B3u -198.6461140579 1 ^3B3u -199.3188439057 2 ^3B3u -198.6919071886 3 ^3B3u -198.6614167132 1 ^1B2u -199.2756749633 2 ^1B2u -198.6767158077 3 ^1B2u -198.6461140579 1 ^3B2u -199.3188439057 2 ^3B2u -198.6919071886 3 ^3B2u -198.6614167132 1 ^1B1g -198.5476940607 2 ^1B1g -198.5462354772 3 ^1B1g -198.5227258618 1 ^3B1g -198.5655472786 2 ^3B1g -198.5463720101 3 ^3B1g -198.5285504958 1 ^1B1u -198.9031052732 2 ^1B1u -198.6465958820 3 ^1B1u -198.5903466313 1 ^3B1u -199.2044219989 2 ^3B1u -198.6802962716 3 ^3B1u -198.6592909540 1 ^1B2g -199.1697827368 2 ^1B2g -198.7512025681 3 ^1B2g -198.5775617878 1 ^3B2g -199.2021832018 2 ^3B2g -198.7635333147 3 ^3B2g -198.5867090907 1 ^1B3g -199.1697827368 2 ^1B3g -198.7512025681 3 ^1B3g -198.5775617878 1 ^3B3g -199.2021832018 2 ^3B3g -198.7635333147 3 ^3B3g -198.5867090907 1 ^1Au -198.6465954849 2 ^1Au -198.6450448391 3 ^1Au -198.4248387364 1 ^3Au -198.6592886309 2 ^3Au -198.6449069501 3 ^3Au -198.4331741486 Total SCF energy: -198.7566755134 Total RSTAR energy: -199.4212288722 Total CCSD energy: -199.4106681250 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.4532119 | 12.33252 | 99468.522 | 0.21 | | ^1Ag | 2 | 0.4586440 | 12.48034 | 100660.713 | 0.40 | | ^1Ag | 3 | 0.8284541 | 22.54338 | 181824.663 | 49.70 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8205527 | 22.32837 | 180090.495 | 98.55 | | ^3Ag | 2 | 0.8455820 | 23.00946 | 185583.803 | 98.31 | | ^3Ag | 3 | 0.8620575 | 23.45778 | 189199.740 | 98.44 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1404913 | 3.82296 | 30834.280 | 92.44 | | ^1B3u | 2 | 0.7646107 | 20.80611 | 167812.640 | 94.92 | | ^1B3u | 3 | 0.8085819 | 22.00263 | 177463.206 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0985766 | 2.68240 | 21635.057 | 98.32 | | ^3B3u | 2 | 0.7390510 | 20.11060 | 162202.946 | 98.28 | | ^3B3u | 3 | 0.7918437 | 21.54716 | 173789.613 | 76.12 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1404913 | 3.82296 | 30834.280 | 92.44 | | ^1B2u | 2 | 0.7646107 | 20.80611 | 167812.640 | 94.92 | | ^1B2u | 3 | 0.8085819 | 22.00263 | 177463.206 | 90.83 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0985766 | 2.68240 | 21635.057 | 98.32 | | ^3B2u | 2 | 0.7390510 | 20.11060 | 162202.946 | 98.28 | | ^3B2u | 3 | 0.7918437 | 21.54716 | 173789.613 | 76.12 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.4532123 | 12.33254 | 99468.612 | 0.11 | | ^1B1g | 2 | 0.8855086 | 24.09591 | 194346.669 | 93.27 | | ^1B1g | 3 | 0.8871962 | 24.14184 | 194717.061 | 94.90 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.4437203 | 12.07424 | 97385.344 | 0.41 | | ^3B1g | 2 | 0.8620553 | 23.45772 | 189199.257 | 98.44 | | ^3B1g | 3 | 0.8729997 | 23.75553 | 191601.276 | 79.92 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5155459 | 14.02872 | 113149.242 | 94.87 | | ^1B1u | 2 | 0.7940836 | 21.60811 | 174281.194 | 94.58 | | ^1B1u | 3 | 0.8629617 | 23.48238 | 189398.206 | 92.64 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1998563 | 5.43837 | 43863.387 | 99.46 | | ^3B1u | 2 | 0.4815839 | 13.10456 | 105695.439 | 0.69 | | ^3B1u | 3 | 0.4833877 | 13.15365 | 106091.343 | 0.89 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2341559 | 6.37170 | 51391.269 | 87.16 | | ^1B2g | 2 | 0.6925728 | 18.84586 | 152002.150 | 94.52 | | ^1B2g | 3 | 0.7614704 | 20.72066 | 167123.432 | 14.32 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2109478 | 5.74018 | 46297.679 | 97.52 | | ^3B2g | 2 | 0.6751545 | 18.37189 | 148179.278 | 94.93 | | ^3B2g | 3 | 0.6910430 | 18.80424 | 151666.415 | 33.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2341559 | 6.37170 | 51391.269 | 87.16 | | ^1B3g | 2 | 0.6925728 | 18.84586 | 152002.150 | 94.52 | | ^1B3g | 3 | 0.7614704 | 20.72066 | 167123.432 | 14.32 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2109478 | 5.74018 | 46297.679 | 97.52 | | ^3B3g | 2 | 0.6751545 | 18.37189 | 148179.278 | 94.93 | | ^3B3g | 3 | 0.6910430 | 18.80424 | 151666.415 | 33.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4792119 | 13.04002 | 105174.859 | 0.17 | | ^1Au | 2 | 0.7940830 | 21.60810 | 174281.078 | 94.58 | | ^1Au | 3 | 0.7964391 | 21.67221 | 174798.184 | 94.92 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4815839 | 13.10457 | 105695.452 | 0.69 | | ^3Au | 2 | 0.7789931 | 21.19748 | 170969.221 | 98.31 | | ^3Au | 3 | 0.7945341 | 21.62037 | 174380.082 | 97.84 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.9574561888 2 ^1Ag -198.9520241665 3 ^1Ag -198.5822139934 1 ^3Ag -198.5901154479 2 ^3Ag -198.5650860931 3 ^3Ag -198.5486106705 1 ^1B3u -199.2701768081 2 ^1B3u -198.6460574719 3 ^1B3u -198.6020862579 1 ^3B3u -199.3120915528 2 ^3B3u -198.6716171189 3 ^3B3u -198.6188243764 1 ^1B2u -199.2701768081 2 ^1B2u -198.6460574719 3 ^1B2u -198.6020862579 1 ^3B2u -199.3120915528 2 ^3B2u -198.6716171189 3 ^3B2u -198.6188243764 1 ^1B1g -198.9574557796 2 ^1B1g -198.5251595365 3 ^1B1g -198.5234719061 1 ^3B1g -198.9669478438 2 ^3B1g -198.5486128714 3 ^3B1g -198.5376684704 1 ^1B1u -198.8951222409 2 ^1B1u -198.6165845680 3 ^1B1u -198.5477063921 1 ^3B1u -199.2108118264 2 ^3B1u -198.9290842667 3 ^3B1u -198.9272803932 1 ^1B2g -199.1765122711 2 ^1B2g -198.7180953661 3 ^1B2g -198.6491977310 1 ^3B2g -199.1997203748 2 ^3B2g -198.7355136516 3 ^3B2g -198.7196250857 1 ^1B3g -199.1765122711 2 ^1B3g -198.7180953661 3 ^1B3g -198.6491977310 1 ^3B3g -199.1997203748 2 ^3B3g -198.7355136516 3 ^3B3g -198.7196250857 1 ^1Au -198.9314562045 2 ^1Au -198.6165850982 3 ^1Au -198.6142289885 1 ^3Au -198.9290842058 2 ^3Au -198.6316750309 3 ^3Au -198.6161340034 Total SCF energy: -198.7566755134 Total RSTAR energy: -199.4106681250 Total CC3 energy: -199.4354117180 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2975617 | 8.09707 | 65307.243 | 0.11 | | ^1Ag | 2 | 0.3069322 | 8.35205 | 67363.827 | 0.22 | | ^1Ag | 3 | 0.6953838 | 18.92236 | 152619.108 | 19.07 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8188409 | 22.28179 | 179714.793 | 97.43 | | ^3Ag | 2 | 0.8398214 | 22.85270 | 184319.488 | 95.36 | | ^3Ag | 3 | 0.8581584 | 23.35168 | 188344.002 | 16.97 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1365654 | 3.71613 | 29972.651 | 89.33 | | ^1B3u | 2 | 0.6981671 | 18.99809 | 153229.955 | 7.43 | | ^1B3u | 3 | 0.7615724 | 20.72344 | 167145.830 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0981592 | 2.67105 | 21543.454 | 97.72 | | ^3B3u | 2 | 0.6390189 | 17.38859 | 140248.435 | 15.06 | | ^3B3u | 3 | 0.7356343 | 20.01763 | 161453.067 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1365654 | 3.71613 | 29972.651 | 89.33 | | ^1B2u | 2 | 0.6981671 | 18.99809 | 153229.955 | 7.43 | | ^1B2u | 3 | 0.7615724 | 20.72344 | 167145.830 | 92.52 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0981592 | 2.67105 | 21543.454 | 97.72 | | ^3B2u | 2 | 0.6390189 | 17.38859 | 140248.435 | 15.06 | | ^3B2u | 3 | 0.7356343 | 20.01763 | 161453.067 | 97.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2975626 | 8.09709 | 65307.437 | 0.06 | | ^1B1g | 2 | 0.7043865 | 19.16733 | 154594.966 | 0.38 | | ^1B1g | 3 | 0.8838599 | 24.05105 | 193984.833 | 90.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2836039 | 7.71725 | 62243.855 | 0.21 | | ^3B1g | 2 | 0.6320403 | 17.19869 | 138716.810 | 0.85 | | ^3B1g | 3 | 0.8545295 | 23.25293 | 187547.541 | 1.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5025907 | 13.67619 | 110305.900 | 92.81 | | ^1B1u | 2 | 0.6660856 | 18.12511 | 146188.898 | 0.50 | | ^1B1u | 3 | 0.7267826 | 19.77676 | 159510.333 | 5.18 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2075804 | 5.64855 | 45558.629 | 99.38 | | ^3B1u | 2 | 0.3329078 | 9.05888 | 73064.808 | 0.30 | | ^3B1u | 3 | 0.3350529 | 9.11725 | 73535.606 | 0.73 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2188363 | 5.95484 | 48029.020 | 78.83 | | ^1B2g | 2 | 0.6163331 | 16.77128 | 135269.474 | 16.93 | | ^1B2g | 3 | 0.6903172 | 18.78449 | 151507.110 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2032898 | 5.53180 | 44616.959 | 95.71 | | ^3B2g | 2 | 0.5371514 | 14.61663 | 117891.093 | 32.00 | | ^3B2g | 3 | 0.6749119 | 18.36529 | 148126.035 | 97.38 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2188363 | 5.95484 | 48029.020 | 78.83 | | ^1B3g | 2 | 0.6163331 | 16.77128 | 135269.474 | 16.93 | | ^1B3g | 3 | 0.6903172 | 18.78449 | 151507.110 | 92.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2032898 | 5.53180 | 44616.959 | 95.71 | | ^3B3g | 2 | 0.5371514 | 14.61663 | 117891.093 | 32.00 | | ^3B3g | 3 | 0.6749119 | 18.36529 | 148126.035 | 97.38 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3303744 | 8.98994 | 72508.797 | 0.07 | | ^1Au | 2 | 0.6660874 | 18.12516 | 146189.277 | 0.50 | | ^1Au | 3 | 0.7935932 | 21.59477 | 174173.570 | 92.14 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3329071 | 9.05886 | 73064.656 | 0.30 | | ^3Au | 2 | 0.5829996 | 15.86423 | 127953.619 | 0.80 | | ^3Au | 3 | 0.7780930 | 21.17299 | 170771.671 | 97.53 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -199.1378500234 2 ^1Ag -199.1284795333 3 ^1Ag -198.7400278900 1 ^3Ag -198.6165708619 2 ^3Ag -198.5955903314 3 ^3Ag -198.5772532919 1 ^1B3u -199.2988462697 2 ^1B3u -198.7372446648 3 ^1B3u -198.6738392725 1 ^3B3u -199.3372525191 2 ^3B3u -198.7963928223 3 ^3B3u -198.6997774082 1 ^1B2u -199.2988462697 2 ^1B2u -198.7372446648 3 ^1B2u -198.6738392725 1 ^3B2u -199.3372525191 2 ^3B2u -198.7963928223 3 ^3B2u -198.6997774082 1 ^1B1g -199.1378491395 2 ^1B1g -198.7310252197 3 ^1B1g -198.5515517770 1 ^3B1g -199.1518078464 2 ^3B1g -198.8033714208 3 ^3B1g -198.5808822379 1 ^1B1u -198.9328210511 2 ^1B1u -198.7693260813 3 ^1B1u -198.7086291597 1 ^3B1u -199.2278313293 2 ^3B1u -199.1025039565 3 ^3B1u -199.1003588408 1 ^1B2g -199.2165753978 2 ^1B2g -198.8190786376 3 ^1B2g -198.7450945270 1 ^3B2g -199.2321218927 2 ^3B2g -198.8982603679 3 ^3B2g -198.7604998344 1 ^1B3g -199.2165753978 2 ^1B3g -198.8190786376 3 ^1B3g -198.7450945270 1 ^3B3g -199.2321218927 2 ^3B3g -198.8982603679 3 ^3B3g -198.7604998344 1 ^1Au -199.1050373271 2 ^1Au -198.7693243536 3 ^1Au -198.6418185321 1 ^3Au -199.1025046461 2 ^3Au -198.8524121279 3 ^3Au -198.6573187265 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 211322.744 54896.755 Date and time (Linux) : Fri Jan 24 08:59:49 2020 Host name : nazare053.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 58 hours 42 minutes 6 seconds Total wall time used in DALTON: 15 hours 14 minutes 58 seconds Date and time (Linux) : Fri Jan 24 08:59:49 2020 Host name : nazare053.cluster